Program PWSCF v.6.5 starts on 16Nov2021 at 0:45: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 20 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 20 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.pz-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Si.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized file O.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 100 29 2965 2965 459 Max 102 102 30 2966 2966 461 Sum 2017 2017 583 59303 59303 9185 bravais-lattice index = 7 lattice parameter (alat) = 9.5393 a.u. unit-cell volume = 614.0803 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) nstep = 50 celldm(1)= 9.539338 celldm(2)= 0.000000 celldm(3)= 1.414818 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 0.707409 ) a(2) = ( 0.500000 0.500000 0.707409 ) a(3) = ( -0.500000 -0.500000 0.707409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.706805 ) b(3) = ( -1.000000 0.000000 0.706805 ) PseudoPot. # 1 for Ca read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Ca.pz-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 710f49ccbe4b9a31bda655a15b3bdb40 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Si.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: d5597e2d9b1bee4beaa4c8012862e87d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/O.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 11f0c072025cf87914cfa67d6ff12753 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) O 6.00 15.99900 O ( 1.00) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.2500000 0.0000000 1.0611133 ) 2 Ca tau( 2) = ( 0.2500000 -0.5000000 1.0611133 ) 3 Si tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Si tau( 4) = ( 0.5000000 0.0000000 0.7074089 ) 5 O tau( 5) = ( -0.0000500 -0.2220500 1.3356587 ) 6 O tau( 6) = ( 0.2500000 0.0000000 0.3537044 ) 7 O tau( 7) = ( 0.0000000 -0.2780000 0.7074089 ) 8 O tau( 8) = ( 0.5000000 -0.2220000 1.4148177 ) 9 O tau( 9) = ( 0.7500000 0.0000000 1.0611133 ) 10 O tau( 10) = ( 0.5000500 -0.2779500 0.7865679 ) number of k points= 500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 59303 G-vectors FFT dimensions: ( 60, 60, 60) Estimated max dynamical RAM per process > 116.30 MB Estimated total dynamical RAM > 2.27 GB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 63.99061, renormalised to 64.00000 Starting wfcs are 48 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 24.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 71.4 secs total energy = -589.09744924 Ry Harris-Foulkes estimate = -592.54703573 Ry estimated scf accuracy < 4.25465646 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 6.6 total cpu time spent up to now is 162.2 secs total energy = -586.63439812 Ry Harris-Foulkes estimate = -599.90320795 Ry estimated scf accuracy < 54.22544355 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 7.4 total cpu time spent up to now is 252.2 secs total energy = -591.57554492 Ry Harris-Foulkes estimate = -592.04382512 Ry estimated scf accuracy < 1.05245328 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 6.6 total cpu time spent up to now is 325.8 secs total energy = -591.72085262 Ry Harris-Foulkes estimate = -592.07052964 Ry estimated scf accuracy < 1.45614987 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 5.5 total cpu time spent up to now is 379.4 secs total energy = -591.84962654 Ry Harris-Foulkes estimate = -591.86689937 Ry estimated scf accuracy < 0.04413954 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.90E-05, avg # of iterations = 7.7 total cpu time spent up to now is 467.1 secs total energy = -591.88561340 Ry Harris-Foulkes estimate = -591.90585982 Ry estimated scf accuracy < 0.12061576 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-05, avg # of iterations = 8.7 total cpu time spent up to now is 529.2 secs total energy = -591.89165065 Ry Harris-Foulkes estimate = -591.89571293 Ry estimated scf accuracy < 0.02037503 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.18E-05, avg # of iterations = 4.5 total cpu time spent up to now is 575.3 secs total energy = -591.89235698 Ry Harris-Foulkes estimate = -591.89336892 Ry estimated scf accuracy < 0.00455374 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 7.9 total cpu time spent up to now is 649.2 secs total energy = -591.89378365 Ry Harris-Foulkes estimate = -591.89487268 Ry estimated scf accuracy < 0.00739357 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 4.7 total cpu time spent up to now is 694.2 secs total energy = -591.89392865 Ry Harris-Foulkes estimate = -591.89410342 Ry estimated scf accuracy < 0.00139594 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 7.3 total cpu time spent up to now is 750.2 secs total energy = -591.89421161 Ry Harris-Foulkes estimate = -591.89422422 Ry estimated scf accuracy < 0.00005712 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 8.3 total cpu time spent up to now is 831.6 secs total energy = -591.89425901 Ry Harris-Foulkes estimate = -591.89426495 Ry estimated scf accuracy < 0.00008346 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 867.0 secs total energy = -591.89424607 Ry Harris-Foulkes estimate = -591.89425965 Ry estimated scf accuracy < 0.00006580 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.93E-08, avg # of iterations = 6.8 total cpu time spent up to now is 924.0 secs total energy = -591.89426064 Ry Harris-Foulkes estimate = -591.89426140 Ry estimated scf accuracy < 0.00003829 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.98E-08, avg # of iterations = 1.3 total cpu time spent up to now is 960.0 secs total energy = -591.89425853 Ry Harris-Foulkes estimate = -591.89426111 Ry estimated scf accuracy < 0.00003598 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 1.3 total cpu time spent up to now is 995.9 secs total energy = -591.89425506 Ry Harris-Foulkes estimate = -591.89425892 Ry estimated scf accuracy < 0.00002829 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.42E-08, avg # of iterations = 6.2 total cpu time spent up to now is 1045.0 secs total energy = -591.89425794 Ry Harris-Foulkes estimate = -591.89425862 Ry estimated scf accuracy < 0.00000896 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.40E-08, avg # of iterations = 4.7 total cpu time spent up to now is 1091.0 secs total energy = -591.89425858 Ry Harris-Foulkes estimate = -591.89425880 Ry estimated scf accuracy < 0.00000852 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1126.4 secs total energy = -591.89425863 Ry Harris-Foulkes estimate = -591.89425867 Ry estimated scf accuracy < 0.00000733 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1162.0 secs total energy = -591.89425866 Ry Harris-Foulkes estimate = -591.89425868 Ry estimated scf accuracy < 0.00000677 Ry iteration # 21 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1197.4 secs total energy = -591.89425858 Ry Harris-Foulkes estimate = -591.89425870 Ry estimated scf accuracy < 0.00000637 Ry iteration # 22 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.96E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1235.6 secs total energy = -591.89425818 Ry Harris-Foulkes estimate = -591.89425874 Ry estimated scf accuracy < 0.00000391 Ry iteration # 23 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 7.3 total cpu time spent up to now is 1292.8 secs total energy = -591.89425881 Ry Harris-Foulkes estimate = -591.89425907 Ry estimated scf accuracy < 0.00000154 Ry iteration # 24 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1334.4 secs total energy = -591.89425881 Ry Harris-Foulkes estimate = -591.89425888 Ry estimated scf accuracy < 0.00000070 Ry iteration # 25 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.09E-09, avg # of iterations = 8.3 total cpu time spent up to now is 1394.3 secs total energy = -591.89425926 Ry Harris-Foulkes estimate = -591.89425901 Ry estimated scf accuracy < 0.00000129 Ry iteration # 26 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 7.7 total cpu time spent up to now is 1467.3 secs total energy = -591.89425924 Ry Harris-Foulkes estimate = -591.89425962 Ry estimated scf accuracy < 0.00000980 Ry iteration # 27 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1504.0 secs total energy = -591.89425807 Ry Harris-Foulkes estimate = -591.89425925 Ry estimated scf accuracy < 0.00000878 Ry iteration # 28 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 8.0 total cpu time spent up to now is 1582.4 secs total energy = -591.89425887 Ry Harris-Foulkes estimate = -591.89425896 Ry estimated scf accuracy < 0.00000075 Ry iteration # 29 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1617.6 secs total energy = -591.89425878 Ry Harris-Foulkes estimate = -591.89425888 Ry estimated scf accuracy < 0.00000054 Ry iteration # 30 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 7.4 total cpu time spent up to now is 1677.4 secs total energy = -591.89425901 Ry Harris-Foulkes estimate = -591.89425896 Ry estimated scf accuracy < 0.00000086 Ry iteration # 31 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1712.7 secs total energy = -591.89425901 Ry Harris-Foulkes estimate = -591.89425902 Ry estimated scf accuracy < 0.00000103 Ry iteration # 32 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1747.9 secs total energy = -591.89425897 Ry Harris-Foulkes estimate = -591.89425901 Ry estimated scf accuracy < 0.00000103 Ry iteration # 33 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1783.2 secs total energy = -591.89425893 Ry Harris-Foulkes estimate = -591.89425897 Ry estimated scf accuracy < 0.00000097 Ry iteration # 34 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1818.5 secs total energy = -591.89425892 Ry Harris-Foulkes estimate = -591.89425893 Ry estimated scf accuracy < 0.00000086 Ry iteration # 35 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1853.8 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425892 Ry estimated scf accuracy < 0.00000081 Ry iteration # 36 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1889.1 secs total energy = -591.89425867 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 0.00000071 Ry iteration # 37 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 7.8 total cpu time spent up to now is 1959.6 secs total energy = -591.89425874 Ry Harris-Foulkes estimate = -591.89425910 Ry estimated scf accuracy < 0.00000284 Ry iteration # 38 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.43E-10, avg # of iterations = 9.3 total cpu time spent up to now is 2022.6 secs total energy = -591.89425886 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 0.00000007 Ry iteration # 39 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 8.4 total cpu time spent up to now is 2102.9 secs total energy = -591.89425888 Ry Harris-Foulkes estimate = -591.89425891 Ry estimated scf accuracy < 0.00000023 Ry iteration # 40 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.11E-10, avg # of iterations = 8.8 total cpu time spent up to now is 2161.4 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 9.7E-10 Ry iteration # 41 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.52E-12, avg # of iterations = 8.7 total cpu time spent up to now is 2262.0 secs total energy = -591.89425890 Ry Harris-Foulkes estimate = -591.89425890 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-12, avg # of iterations = 4.9 total cpu time spent up to now is 2307.5 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425890 Ry estimated scf accuracy < 0.00000002 Ry iteration # 43 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-12, avg # of iterations = 8.4 total cpu time spent up to now is 2391.7 secs total energy = -591.89425890 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 9.2E-10 Ry iteration # 44 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.1 total cpu time spent up to now is 2427.3 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425890 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 45 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2462.4 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 46 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2497.5 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 47 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2532.8 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 48 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.1 total cpu time spent up to now is 2568.2 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 6.8E-10 Ry iteration # 49 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 7.3 total cpu time spent up to now is 2630.1 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 50 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2665.3 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 51 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-12, avg # of iterations = 7.8 total cpu time spent up to now is 2723.2 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 9.8E-11 Ry iteration # 52 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.53E-13, avg # of iterations = 8.0 total cpu time spent up to now is 2804.2 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 53 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-13, avg # of iterations = 9.1 total cpu time spent up to now is 2867.3 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 54 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.53E-13, avg # of iterations = 8.0 total cpu time spent up to now is 2934.4 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 3.1E-12 Ry iteration # 55 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.3 total cpu time spent up to now is 2970.2 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 2.7E-12 Ry iteration # 56 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3005.4 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 2.3E-12 Ry iteration # 57 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3040.6 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 58 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3075.8 secs total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 59 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3111.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 12.2025 ! total energy = -591.89425889 Ry Harris-Foulkes estimate = -591.89425889 Ry estimated scf accuracy < 6.1E-13 Ry total all-electron energy = -4766.788711 Ry The total energy is the sum of the following terms: one-electron contribution = -47.69209894 Ry hartree contribution = 69.27444532 Ry xc contribution = -82.47619481 Ry ewald contribution = -297.88991622 Ry one-center paw contrib. = -233.11049425 Ry convergence has been achieved in 59 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00697632 0.07809301 -0.00724319 atom 2 type 1 force = -0.00697632 -0.07809301 0.00724319 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.03978938 -1.35877185 -0.59530900 atom 6 type 3 force = 0.02835108 -0.05285140 0.04900386 atom 7 type 3 force = -0.01495829 0.02948183 -0.01830434 atom 8 type 3 force = 0.01495829 -0.02948183 0.01830434 atom 9 type 3 force = -0.02835108 0.05285140 -0.04900386 atom 10 type 3 force = -0.03978938 1.35877185 0.59530900 Total force = 2.105167 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1091.95 -0.00037410 -0.00002927 -0.00570112 -55.03 -4.31 -838.66 -0.00002927 0.01865335 0.00294376 -4.31 2744.00 433.04 -0.00570112 0.00294376 0.00398944 -838.66 433.04 586.87 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -591.8942588948 Ry new trust radius = 0.5000000000 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 687.51020 a.u.^3 ( 101.87850 Ang^3 ) density = 3.78665 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.477533295 -0.538779056 0.699393965 0.477376934 0.560872726 0.715120393 -0.520468141 -0.538622695 0.729851038 ATOMIC_POSITIONS (crystal) Ca 0.2484069051 0.7516346892 0.4997290395 Ca 0.7515930949 0.2483653108 0.5002709605 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2533293623 0.6821362996 0.9337830074 O 0.2518190278 0.2495919581 0.0001407932 O 0.2770044908 0.2223706097 0.5000452658 O 0.7229955092 0.7776293903 0.4999547342 O 0.7481809722 0.7504080419 -0.0001407932 O 0.7466706377 0.3178637004 0.0662169926 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 70.83455, renormalised to 64.00000 total cpu time spent up to now is 3131.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 17.7 total cpu time spent up to now is 3357.8 secs total energy = -591.27999092 Ry Harris-Foulkes estimate = -588.59060532 Ry estimated scf accuracy < 1.67157163 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 5.1 total cpu time spent up to now is 3442.8 secs total energy = -592.83548255 Ry Harris-Foulkes estimate = -595.00682881 Ry estimated scf accuracy < 5.71872001 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 6.2 total cpu time spent up to now is 3513.1 secs total energy = -593.16132406 Ry Harris-Foulkes estimate = -593.49735982 Ry estimated scf accuracy < 0.98892567 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.7 total cpu time spent up to now is 3569.8 secs total energy = -593.19232254 Ry Harris-Foulkes estimate = -593.34676725 Ry estimated scf accuracy < 0.51742228 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 3610.7 secs total energy = -593.17002323 Ry Harris-Foulkes estimate = -593.23279990 Ry estimated scf accuracy < 0.18305783 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 6.4 total cpu time spent up to now is 3679.2 secs total energy = -593.21407931 Ry Harris-Foulkes estimate = -593.22566415 Ry estimated scf accuracy < 0.04687218 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 7.2 total cpu time spent up to now is 3739.7 secs total energy = -593.22141833 Ry Harris-Foulkes estimate = -593.22465180 Ry estimated scf accuracy < 0.02080388 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.25E-05, avg # of iterations = 2.2 total cpu time spent up to now is 3778.0 secs total energy = -593.21892663 Ry Harris-Foulkes estimate = -593.22232046 Ry estimated scf accuracy < 0.01357117 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 6.9 total cpu time spent up to now is 3837.7 secs total energy = -593.22255886 Ry Harris-Foulkes estimate = -593.22358181 Ry estimated scf accuracy < 0.00962850 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3872.9 secs total energy = -593.21995689 Ry Harris-Foulkes estimate = -593.22268192 Ry estimated scf accuracy < 0.00726767 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 7.2 total cpu time spent up to now is 3943.1 secs total energy = -593.22208763 Ry Harris-Foulkes estimate = -593.22552163 Ry estimated scf accuracy < 0.03329604 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 6.3 total cpu time spent up to now is 3993.0 secs total energy = -593.22240449 Ry Harris-Foulkes estimate = -593.22286726 Ry estimated scf accuracy < 0.00919449 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4028.3 secs total energy = -593.22166205 Ry Harris-Foulkes estimate = -593.22248394 Ry estimated scf accuracy < 0.00779789 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.6 total cpu time spent up to now is 4068.2 secs total energy = -593.22194952 Ry Harris-Foulkes estimate = -593.22203758 Ry estimated scf accuracy < 0.00272824 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 6.9 total cpu time spent up to now is 4126.9 secs total energy = -593.22280394 Ry Harris-Foulkes estimate = -593.22287943 Ry estimated scf accuracy < 0.00090671 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.2 total cpu time spent up to now is 4165.5 secs total energy = -593.22279095 Ry Harris-Foulkes estimate = -593.22283512 Ry estimated scf accuracy < 0.00083758 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4201.1 secs total energy = -593.22280410 Ry Harris-Foulkes estimate = -593.22279905 Ry estimated scf accuracy < 0.00067220 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4236.3 secs total energy = -593.22280465 Ry Harris-Foulkes estimate = -593.22280842 Ry estimated scf accuracy < 0.00065748 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4271.5 secs total energy = -593.22274063 Ry Harris-Foulkes estimate = -593.22280837 Ry estimated scf accuracy < 0.00060307 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 5.0 total cpu time spent up to now is 4317.2 secs total energy = -593.22278213 Ry Harris-Foulkes estimate = -593.22279451 Ry estimated scf accuracy < 0.00002997 Ry iteration # 21 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 8.1 total cpu time spent up to now is 4404.7 secs total energy = -593.22286211 Ry Harris-Foulkes estimate = -593.22287226 Ry estimated scf accuracy < 0.00061774 Ry iteration # 22 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4439.9 secs total energy = -593.22282553 Ry Harris-Foulkes estimate = -593.22286240 Ry estimated scf accuracy < 0.00058975 Ry iteration # 23 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 6.4 total cpu time spent up to now is 4498.5 secs total energy = -593.22281085 Ry Harris-Foulkes estimate = -593.22283590 Ry estimated scf accuracy < 0.00017306 Ry iteration # 24 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 7.0 total cpu time spent up to now is 4565.6 secs total energy = -593.22282362 Ry Harris-Foulkes estimate = -593.22282361 Ry estimated scf accuracy < 0.00000426 Ry iteration # 25 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 1.7 total cpu time spent up to now is 4602.6 secs total energy = -593.22282321 Ry Harris-Foulkes estimate = -593.22282373 Ry estimated scf accuracy < 0.00000442 Ry iteration # 26 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 7.3 total cpu time spent up to now is 4670.4 secs total energy = -593.22282377 Ry Harris-Foulkes estimate = -593.22282518 Ry estimated scf accuracy < 0.00002733 Ry iteration # 27 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 5.7 total cpu time spent up to now is 4728.9 secs total energy = -593.22282256 Ry Harris-Foulkes estimate = -593.22282477 Ry estimated scf accuracy < 0.00002168 Ry iteration # 28 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 6.6 total cpu time spent up to now is 4782.7 secs total energy = -593.22282199 Ry Harris-Foulkes estimate = -593.22282326 Ry estimated scf accuracy < 0.00000356 Ry iteration # 29 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 7.1 total cpu time spent up to now is 4851.1 secs total energy = -593.22282290 Ry Harris-Foulkes estimate = -593.22282360 Ry estimated scf accuracy < 0.00000734 Ry iteration # 30 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 2.5 total cpu time spent up to now is 4890.0 secs total energy = -593.22282270 Ry Harris-Foulkes estimate = -593.22282302 Ry estimated scf accuracy < 0.00000343 Ry iteration # 31 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 2.1 total cpu time spent up to now is 4928.0 secs total energy = -593.22282265 Ry Harris-Foulkes estimate = -593.22282282 Ry estimated scf accuracy < 0.00000163 Ry iteration # 32 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 7.1 total cpu time spent up to now is 4987.8 secs total energy = -593.22282317 Ry Harris-Foulkes estimate = -593.22282325 Ry estimated scf accuracy < 0.00000114 Ry iteration # 33 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5023.2 secs total energy = -593.22282317 Ry Harris-Foulkes estimate = -593.22282319 Ry estimated scf accuracy < 0.00000100 Ry iteration # 34 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5058.4 secs total energy = -593.22282310 Ry Harris-Foulkes estimate = -593.22282317 Ry estimated scf accuracy < 0.00000096 Ry iteration # 35 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5093.9 secs total energy = -593.22282306 Ry Harris-Foulkes estimate = -593.22282311 Ry estimated scf accuracy < 0.00000068 Ry iteration # 36 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.9 total cpu time spent up to now is 5133.9 secs total energy = -593.22282310 Ry Harris-Foulkes estimate = -593.22282310 Ry estimated scf accuracy < 0.00000018 Ry iteration # 37 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.89E-10, avg # of iterations = 6.5 total cpu time spent up to now is 5188.9 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 8.4E-09 Ry iteration # 38 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 5.4 total cpu time spent up to now is 5246.5 secs total energy = -593.22282316 Ry Harris-Foulkes estimate = -593.22282316 Ry estimated scf accuracy < 0.00000002 Ry iteration # 39 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 5281.7 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282316 Ry estimated scf accuracy < 0.00000002 Ry iteration # 40 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 5.7 total cpu time spent up to now is 5330.0 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 41 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.75E-12, avg # of iterations = 7.7 total cpu time spent up to now is 5398.3 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 4.8E-10 Ry iteration # 42 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.51E-13, avg # of iterations = 1.8 total cpu time spent up to now is 5435.6 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 4.3E-10 Ry iteration # 43 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-13, avg # of iterations = 6.9 total cpu time spent up to now is 5501.7 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 44 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.78E-13, avg # of iterations = 5.1 total cpu time spent up to now is 5547.5 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 5.2E-11 Ry iteration # 45 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 7.9 total cpu time spent up to now is 5638.7 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 46 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 8.0 total cpu time spent up to now is 5730.3 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 9.9E-12 Ry iteration # 47 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 5765.6 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 1.4E-11 Ry iteration # 48 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 5800.8 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 9.3E-12 Ry iteration # 49 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.3 total cpu time spent up to now is 5836.8 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 50 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 5872.1 secs total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 51 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 5907.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.0689 ! total energy = -593.22282315 Ry Harris-Foulkes estimate = -593.22282315 Ry estimated scf accuracy < 9.2E-13 Ry total all-electron energy = -4768.117275 Ry The total energy is the sum of the following terms: one-electron contribution = -59.86405651 Ry hartree contribution = 71.71762678 Ry xc contribution = -81.20497374 Ry ewald contribution = -290.95042234 Ry one-center paw contrib. = -232.92099734 Ry convergence has been achieved in 51 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00344918 0.02303074 0.00388231 atom 2 type 1 force = -0.00344918 -0.02303074 -0.00388231 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.06245958 0.10671641 -0.13510591 atom 6 type 3 force = -0.00220205 -0.05445014 0.01664720 atom 7 type 3 force = -0.03226554 0.01976399 -0.02914125 atom 8 type 3 force = 0.03226554 -0.01976399 0.02914125 atom 9 type 3 force = 0.00220205 0.05445014 -0.01664720 atom 10 type 3 force = -0.06245958 -0.10671641 0.13510591 Total force = 0.281525 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 345.97 -0.00087196 -0.00006600 -0.00466989 -128.27 -9.71 -686.96 -0.00006600 0.00645783 -0.00022719 -9.71 949.98 -33.42 -0.00466989 -0.00022719 0.00146965 -686.96 -33.42 216.19 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -591.8942588948 Ry enthalpy new = -593.2228231544 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.8000000000 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 764.04055 a.u.^3 ( 113.21913 Ang^3 ) density = 3.40736 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.355320953 -0.633675492 0.657877859 0.355434528 0.627463223 0.658544499 -0.607934701 -0.630959597 0.837636570 ATOMIC_POSITIONS (crystal) Ca 0.2462229016 0.7546299163 0.4998074263 Ca 0.7537770984 0.2453700837 0.5001925737 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2327259149 0.7024879222 0.9168455124 O 0.2584892327 0.2434367995 0.0019407065 O 0.2705304189 0.2223553659 0.5014986234 O 0.7294695811 0.7776446341 0.4985013766 O 0.7415107673 0.7565632005 -0.0019407065 O 0.7672740851 0.2975120778 0.0831544876 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000012 extrapolated charge 70.40964, renormalised to 64.00000 total cpu time spent up to now is 5927.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 19.1 total cpu time spent up to now is 6159.5 secs total energy = -592.21046741 Ry Harris-Foulkes estimate = -588.63943042 Ry estimated scf accuracy < 1.57065824 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 4.8 total cpu time spent up to now is 6241.0 secs total energy = -594.08826110 Ry Harris-Foulkes estimate = -596.80630011 Ry estimated scf accuracy < 8.09356272 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.6 total cpu time spent up to now is 6300.0 secs total energy = -594.23901094 Ry Harris-Foulkes estimate = -594.64991885 Ry estimated scf accuracy < 1.46333425 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6341.3 secs total energy = -594.17156774 Ry Harris-Foulkes estimate = -594.35288142 Ry estimated scf accuracy < 0.51830824 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6394.5 secs total energy = -594.25180314 Ry Harris-Foulkes estimate = -594.25877434 Ry estimated scf accuracy < 0.02075886 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 4.4 total cpu time spent up to now is 6466.6 secs total energy = -594.25561253 Ry Harris-Foulkes estimate = -594.26076536 Ry estimated scf accuracy < 0.01032397 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 6521.7 secs total energy = -594.25708538 Ry Harris-Foulkes estimate = -594.25825935 Ry estimated scf accuracy < 0.00264687 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 4.2 total cpu time spent up to now is 6581.0 secs total energy = -594.25763587 Ry Harris-Foulkes estimate = -594.25783276 Ry estimated scf accuracy < 0.00044783 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 3.7 total cpu time spent up to now is 6636.9 secs total energy = -594.25773014 Ry Harris-Foulkes estimate = -594.25774446 Ry estimated scf accuracy < 0.00002731 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 5.1 total cpu time spent up to now is 6717.7 secs total energy = -594.25774351 Ry Harris-Foulkes estimate = -594.25774618 Ry estimated scf accuracy < 0.00000658 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.7 total cpu time spent up to now is 6777.8 secs total energy = -594.25774487 Ry Harris-Foulkes estimate = -594.25774528 Ry estimated scf accuracy < 0.00000124 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 5.7 total cpu time spent up to now is 6833.1 secs total energy = -594.25774511 Ry Harris-Foulkes estimate = -594.25774514 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 5.0 total cpu time spent up to now is 6913.7 secs total energy = -594.25774527 Ry Harris-Foulkes estimate = -594.25774515 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.11E-12, avg # of iterations = 4.1 total cpu time spent up to now is 6970.9 secs total energy = -594.25774527 Ry Harris-Foulkes estimate = -594.25774527 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.38E-13, avg # of iterations = 4.7 total cpu time spent up to now is 7041.9 secs total energy = -594.25774527 Ry Harris-Foulkes estimate = -594.25774527 Ry estimated scf accuracy < 5.0E-11 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.7 total cpu time spent up to now is 7091.5 secs total energy = -594.25774527 Ry Harris-Foulkes estimate = -594.25774527 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 7126.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 8.1775 ! total energy = -594.25774527 Ry Harris-Foulkes estimate = -594.25774527 Ry estimated scf accuracy < 6.9E-14 Ry total all-electron energy = -4769.152198 Ry The total energy is the sum of the following terms: one-electron contribution = -77.89105523 Ry hartree contribution = 78.20835320 Ry xc contribution = -80.53366307 Ry ewald contribution = -281.23020322 Ry one-center paw contrib. = -232.81117696 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00237358 -0.02824295 0.00775383 atom 2 type 1 force = -0.00237358 0.02824295 -0.00775383 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.05416623 -0.19611014 0.02671970 atom 6 type 3 force = 0.05341308 -0.09581836 0.07876202 atom 7 type 3 force = -0.09899165 0.02938101 -0.01943209 atom 8 type 3 force = 0.09899165 -0.02938101 0.01943209 atom 9 type 3 force = -0.05341308 0.09581836 -0.07876202 atom 10 type 3 force = -0.05416623 0.19611014 -0.02671970 Total force = 0.380127 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -32.89 -0.00026259 -0.00036332 -0.00234119 -38.63 -53.45 -344.40 -0.00036332 -0.00003081 0.00023104 -53.45 -4.53 33.99 -0.00234119 0.00023104 -0.00037734 -344.40 33.99 -55.51 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -593.2228231544 Ry enthalpy new = -594.2577452699 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.8000000000 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 694.04313 a.u.^3 ( 102.84658 Ang^3 ) density = 3.75101 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.258710073 -0.659296641 0.584594982 0.249850647 0.632283654 0.580508768 -0.670304249 -0.644894022 0.891119569 ATOMIC_POSITIONS (crystal) Ca 0.2496942124 0.7521299585 0.5003938580 Ca 0.7503057876 0.2478700415 0.4996061420 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2467323043 0.6972911593 0.9099360581 O 0.2769904024 0.2341034029 0.0041123903 O 0.2549299010 0.2258918646 0.5114151451 O 0.7450700990 0.7741081354 0.4885848549 O 0.7230095976 0.7658965971 -0.0041123903 O 0.7532676957 0.3027088407 0.0900639419 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000014 extrapolated charge 57.54626, renormalised to 64.00000 total cpu time spent up to now is 7146.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.3 total cpu time spent up to now is 7342.7 secs total energy = -591.84325854 Ry Harris-Foulkes estimate = -600.86417705 Ry estimated scf accuracy < 2.32469488 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 5.2 total cpu time spent up to now is 7426.1 secs total energy = -593.46319422 Ry Harris-Foulkes estimate = -597.96417649 Ry estimated scf accuracy < 14.36012633 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 5.8 total cpu time spent up to now is 7503.9 secs total energy = -594.57117433 Ry Harris-Foulkes estimate = -594.88230234 Ry estimated scf accuracy < 1.31667813 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7544.0 secs total energy = -594.52070059 Ry Harris-Foulkes estimate = -594.65804812 Ry estimated scf accuracy < 0.57902631 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7583.1 secs total energy = -594.48947803 Ry Harris-Foulkes estimate = -594.55453674 Ry estimated scf accuracy < 0.27148455 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 7637.4 secs total energy = -594.52653097 Ry Harris-Foulkes estimate = -594.54114994 Ry estimated scf accuracy < 0.04224436 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 7691.5 secs total energy = -594.54168184 Ry Harris-Foulkes estimate = -594.54233212 Ry estimated scf accuracy < 0.00193784 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 4.5 total cpu time spent up to now is 7764.3 secs total energy = -594.54400404 Ry Harris-Foulkes estimate = -594.54442368 Ry estimated scf accuracy < 0.00134479 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 3.4 total cpu time spent up to now is 7810.8 secs total energy = -594.54372047 Ry Harris-Foulkes estimate = -594.54417128 Ry estimated scf accuracy < 0.00090946 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.7 total cpu time spent up to now is 7866.3 secs total energy = -594.54391282 Ry Harris-Foulkes estimate = -594.54393095 Ry estimated scf accuracy < 0.00008126 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 4.5 total cpu time spent up to now is 7935.3 secs total energy = -594.54390335 Ry Harris-Foulkes estimate = -594.54394787 Ry estimated scf accuracy < 0.00009818 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.6 total cpu time spent up to now is 7984.9 secs total energy = -594.54391593 Ry Harris-Foulkes estimate = -594.54391894 Ry estimated scf accuracy < 0.00000605 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 4.4 total cpu time spent up to now is 8054.2 secs total energy = -594.54391839 Ry Harris-Foulkes estimate = -594.54391876 Ry estimated scf accuracy < 0.00000156 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.6 total cpu time spent up to now is 8095.9 secs total energy = -594.54391822 Ry Harris-Foulkes estimate = -594.54391853 Ry estimated scf accuracy < 0.00000085 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 8151.3 secs total energy = -594.54391837 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 4.2 total cpu time spent up to now is 8216.4 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 6.6E-09 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8272.9 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 9.9E-11 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.54E-13, avg # of iterations = 4.5 total cpu time spent up to now is 8360.3 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 2.4E-10 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.54E-13, avg # of iterations = 3.9 total cpu time spent up to now is 8410.5 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 3.6E-11 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.5 total cpu time spent up to now is 8465.5 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 21 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 8500.8 secs total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 22 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 8535.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 9.9500 ! total energy = -594.54391838 Ry Harris-Foulkes estimate = -594.54391838 Ry estimated scf accuracy < 5.0E-13 Ry total all-electron energy = -4769.438371 Ry The total energy is the sum of the following terms: one-electron contribution = -67.37258035 Ry hartree contribution = 76.17877630 Ry xc contribution = -81.49077003 Ry ewald contribution = -289.06280530 Ry one-center paw contrib. = -232.79653900 Ry convergence has been achieved in 22 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01097568 -0.03332242 -0.01345938 atom 2 type 1 force = 0.01097568 0.03332242 0.01345938 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00166159 -0.09864214 0.07579461 atom 6 type 3 force = 0.00054175 -0.13701396 -0.01209306 atom 7 type 3 force = -0.13175218 0.04285535 0.02190926 atom 8 type 3 force = 0.13175218 -0.04285535 -0.02190926 atom 9 type 3 force = -0.00054175 0.13701396 0.01209306 atom 10 type 3 force = 0.00166159 0.09864214 -0.07579461 Total force = 0.333120 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 156.76 0.00225550 -0.00034171 0.00021010 331.80 -50.27 30.91 -0.00034171 -0.00105105 0.00034427 -50.27 -154.61 50.64 0.00021010 0.00034427 0.00199252 30.91 50.64 293.11 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -594.2577452699 Ry enthalpy new = -594.5439183815 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2936291191 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 749.83215 a.u.^3 ( 111.11366 Ang^3 ) density = 3.47192 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.279525027 -0.654421967 0.604487606 0.263131780 0.619249164 0.603343112 -0.699339120 -0.630080474 0.926280732 ATOMIC_POSITIONS (crystal) Ca 0.2538716221 0.7471901275 0.5004510880 Ca 0.7461283779 0.2528098725 0.4995489120 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2552826036 0.6949767211 0.9153458790 O 0.2970904059 0.2163419142 0.0035921179 O 0.2353289249 0.2349766558 0.5283520351 O 0.7646710751 0.7650233442 0.4716479649 O 0.7029095941 0.7836580858 -0.0035921179 O 0.7447173964 0.3050232789 0.0846541210 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000014 extrapolated charge 68.76103, renormalised to 64.00000 total cpu time spent up to now is 8556.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 13.9 total cpu time spent up to now is 8754.4 secs total energy = -593.41180364 Ry Harris-Foulkes estimate = -590.41908748 Ry estimated scf accuracy < 1.05241684 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.6 total cpu time spent up to now is 8838.5 secs total energy = -594.51583050 Ry Harris-Foulkes estimate = -596.27489189 Ry estimated scf accuracy < 5.04016702 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 3.4 total cpu time spent up to now is 8894.7 secs total energy = -594.72624580 Ry Harris-Foulkes estimate = -594.91750882 Ry estimated scf accuracy < 0.73473794 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8933.3 secs total energy = -594.68096257 Ry Harris-Foulkes estimate = -594.76902084 Ry estimated scf accuracy < 0.27390323 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 8989.8 secs total energy = -594.73567260 Ry Harris-Foulkes estimate = -594.74515309 Ry estimated scf accuracy < 0.02724643 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 3.8 total cpu time spent up to now is 9042.5 secs total energy = -594.74037275 Ry Harris-Foulkes estimate = -594.74104891 Ry estimated scf accuracy < 0.00351149 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 4.3 total cpu time spent up to now is 9110.0 secs total energy = -594.73950351 Ry Harris-Foulkes estimate = -594.74175475 Ry estimated scf accuracy < 0.00595126 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 2.2 total cpu time spent up to now is 9156.9 secs total energy = -594.73976292 Ry Harris-Foulkes estimate = -594.74010829 Ry estimated scf accuracy < 0.00084623 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.2 total cpu time spent up to now is 9222.3 secs total energy = -594.74005133 Ry Harris-Foulkes estimate = -594.74006512 Ry estimated scf accuracy < 0.00005484 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 2.7 total cpu time spent up to now is 9274.1 secs total energy = -594.74005509 Ry Harris-Foulkes estimate = -594.74006186 Ry estimated scf accuracy < 0.00002171 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 2.6 total cpu time spent up to now is 9317.0 secs total energy = -594.74005526 Ry Harris-Foulkes estimate = -594.74005728 Ry estimated scf accuracy < 0.00000624 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 4.3 total cpu time spent up to now is 9371.5 secs total energy = -594.74005631 Ry Harris-Foulkes estimate = -594.74005657 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 4.1 total cpu time spent up to now is 9447.2 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005645 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.08E-11, avg # of iterations = 2.2 total cpu time spent up to now is 9493.1 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 8.2E-09 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.3 total cpu time spent up to now is 9543.2 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-12, avg # of iterations = 4.3 total cpu time spent up to now is 9604.6 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 4.3E-11 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.7 total cpu time spent up to now is 9670.8 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 9.7E-12 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 9706.0 secs total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 9741.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 8.3122 ! total energy = -594.74005618 Ry Harris-Foulkes estimate = -594.74005618 Ry estimated scf accuracy < 1.4E-13 Ry total all-electron energy = -4769.634508 Ry The total energy is the sum of the following terms: one-electron contribution = -76.08438906 Ry hartree contribution = 78.00946690 Ry xc contribution = -80.97010519 Ry ewald contribution = -282.93352054 Ry one-center paw contrib. = -232.76150829 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00367525 -0.01046772 -0.00045294 atom 2 type 1 force = 0.00367525 0.01046772 0.00045294 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00622027 -0.03612367 0.03516833 atom 6 type 3 force = -0.01165060 -0.04868259 -0.02310453 atom 7 type 3 force = -0.08743183 0.01952554 0.01164516 atom 8 type 3 force = 0.08743183 -0.01952554 -0.01164516 atom 9 type 3 force = 0.01165060 0.04868259 0.02310453 atom 10 type 3 force = -0.00622027 0.03612367 -0.03516833 Total force = 0.166760 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -34.30 0.00053175 -0.00014151 -0.00040619 78.22 -20.82 -59.75 -0.00014151 -0.00127285 0.00037667 -20.82 -187.24 55.41 -0.00040619 0.00037667 0.00004155 -59.75 55.41 6.11 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -594.5439183815 Ry enthalpy new = -594.7400561789 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3023441719 bohr new conv_thr = 8.7E-13 Ry new unit-cell volume = 757.68778 a.u.^3 ( 112.27774 Ang^3 ) density = 3.43593 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.275294337 -0.633131701 0.585592037 0.249519676 0.609168973 0.598071385 -0.745741670 -0.599787771 0.962059791 ATOMIC_POSITIONS (crystal) Ca 0.2576125775 0.7427676663 0.5011064874 Ca 0.7423874225 0.2572323337 0.4988935126 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2665331026 0.6906035407 0.9202251877 O 0.3192401679 0.1933314904 0.0017348732 O 0.2045849882 0.2487026983 0.5569556379 O 0.7954150118 0.7512973017 0.4430443621 O 0.6807598321 0.8066685096 -0.0017348732 O 0.7334668974 0.3093964593 0.0797748123 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000014 extrapolated charge 64.66345, renormalised to 64.00000 total cpu time spent up to now is 9761.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.7 total cpu time spent up to now is 9945.7 secs total energy = -594.79899855 Ry Harris-Foulkes estimate = -594.22209511 Ry estimated scf accuracy < 0.08495029 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 4.8 total cpu time spent up to now is 10021.0 secs total energy = -594.80115445 Ry Harris-Foulkes estimate = -594.85986121 Ry estimated scf accuracy < 0.12163887 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 4.8 total cpu time spent up to now is 10083.9 secs total energy = -594.82504558 Ry Harris-Foulkes estimate = -594.83721040 Ry estimated scf accuracy < 0.02239229 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 4.2 total cpu time spent up to now is 10137.5 secs total energy = -594.82969309 Ry Harris-Foulkes estimate = -594.83103354 Ry estimated scf accuracy < 0.00177701 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 3.7 total cpu time spent up to now is 10196.6 secs total energy = -594.83012195 Ry Harris-Foulkes estimate = -594.83036396 Ry estimated scf accuracy < 0.00043385 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 2.9 total cpu time spent up to now is 10246.7 secs total energy = -594.83018368 Ry Harris-Foulkes estimate = -594.83021441 Ry estimated scf accuracy < 0.00005917 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.2 total cpu time spent up to now is 10300.3 secs total energy = -594.83019393 Ry Harris-Foulkes estimate = -594.83019639 Ry estimated scf accuracy < 0.00000523 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 4.0 total cpu time spent up to now is 10364.4 secs total energy = -594.83019591 Ry Harris-Foulkes estimate = -594.83019591 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.48E-10, avg # of iterations = 3.4 total cpu time spent up to now is 10424.4 secs total energy = -594.83019608 Ry Harris-Foulkes estimate = -594.83019610 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 3.1 total cpu time spent up to now is 10481.1 secs total energy = -594.83019610 Ry Harris-Foulkes estimate = -594.83019610 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.54E-12, avg # of iterations = 4.0 total cpu time spent up to now is 10559.5 secs total energy = -594.83019610 Ry Harris-Foulkes estimate = -594.83019610 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.11E-13, avg # of iterations = 3.1 total cpu time spent up to now is 10611.5 secs total energy = -594.83019610 Ry Harris-Foulkes estimate = -594.83019610 Ry estimated scf accuracy < 6.1E-12 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.3 total cpu time spent up to now is 10647.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.6081 ! total energy = -594.83019610 Ry Harris-Foulkes estimate = -594.83019610 Ry estimated scf accuracy < 5.5E-13 Ry total all-electron energy = -4769.724648 Ry The total energy is the sum of the following terms: one-electron contribution = -80.70274693 Ry hartree contribution = 80.04450248 Ry xc contribution = -81.12102205 Ry ewald contribution = -280.29139182 Ry one-center paw contrib. = -232.75953779 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00021236 0.01717106 0.00240153 atom 2 type 1 force = -0.00021236 -0.01717106 -0.00240153 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.02114571 0.04509102 -0.02284358 atom 6 type 3 force = -0.03125631 0.03763613 -0.06150703 atom 7 type 3 force = -0.05969394 -0.00045849 0.00027824 atom 8 type 3 force = 0.05969394 0.00045849 -0.00027824 atom 9 type 3 force = 0.03125631 -0.03763613 0.06150703 atom 10 type 3 force = -0.02114571 -0.04509102 0.02284358 Total force = 0.161512 Total SCF correction = 0.000002 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -11.73 0.00007274 -0.00002365 -0.00002698 10.70 -3.48 -3.97 -0.00002365 -0.00049571 0.00021538 -3.48 -72.92 31.68 -0.00002698 0.00021538 0.00018381 -3.97 31.68 27.04 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -594.7400561789 Ry enthalpy new = -594.8301960982 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1596871350 bohr new conv_thr = 6.2E-13 Ry new unit-cell volume = 760.69255 a.u.^3 ( 112.72300 Ang^3 ) density = 3.42235 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.277282050 -0.616061062 0.583112247 0.248757378 0.609073580 0.606441651 -0.755818136 -0.582065347 0.968675107 ATOMIC_POSITIONS (crystal) Ca 0.2558311828 0.7444612544 0.5015901737 Ca 0.7441688172 0.2555387456 0.4984098263 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2699929180 0.6886179783 0.9150488644 O 0.3176885042 0.1892377192 -0.0021123002 O 0.1908387608 0.2535723695 0.5718843025 O 0.8091612392 0.7464276305 0.4281156975 O 0.6823114958 0.8107622808 0.0021123002 O 0.7300070820 0.3113820217 0.0849511356 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000015 extrapolated charge 64.25277, renormalised to 64.00000 total cpu time spent up to now is 10667.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.2 total cpu time spent up to now is 10816.0 secs total energy = -594.85637978 Ry Harris-Foulkes estimate = -594.59003080 Ry estimated scf accuracy < 0.01057175 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.9 total cpu time spent up to now is 10884.8 secs total energy = -594.85796735 Ry Harris-Foulkes estimate = -594.86203674 Ry estimated scf accuracy < 0.00676095 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.9 total cpu time spent up to now is 10945.5 secs total energy = -594.85924469 Ry Harris-Foulkes estimate = -594.86036147 Ry estimated scf accuracy < 0.00188670 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 4.3 total cpu time spent up to now is 11002.3 secs total energy = -594.85975353 Ry Harris-Foulkes estimate = -594.85996855 Ry estimated scf accuracy < 0.00053452 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 3.7 total cpu time spent up to now is 11051.3 secs total energy = -594.85983341 Ry Harris-Foulkes estimate = -594.85984737 Ry estimated scf accuracy < 0.00001534 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 4.5 total cpu time spent up to now is 11123.5 secs total energy = -594.85984383 Ry Harris-Foulkes estimate = -594.85984488 Ry estimated scf accuracy < 0.00000216 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 3.1 total cpu time spent up to now is 11177.7 secs total energy = -594.85984428 Ry Harris-Foulkes estimate = -594.85984440 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.41E-10, avg # of iterations = 3.4 total cpu time spent up to now is 11238.5 secs total energy = -594.85984426 Ry Harris-Foulkes estimate = -594.85984448 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 2.9 total cpu time spent up to now is 11288.4 secs total energy = -594.85984430 Ry Harris-Foulkes estimate = -594.85984430 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 3.9 total cpu time spent up to now is 11353.0 secs total energy = -594.85984430 Ry Harris-Foulkes estimate = -594.85984430 Ry estimated scf accuracy < 3.3E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.09E-13, avg # of iterations = 3.9 total cpu time spent up to now is 11426.2 secs total energy = -594.85984430 Ry Harris-Foulkes estimate = -594.85984430 Ry estimated scf accuracy < 8.7E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 3.5 total cpu time spent up to now is 11481.3 secs total energy = -594.85984430 Ry Harris-Foulkes estimate = -594.85984430 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 11516.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.6799 ! total energy = -594.85984430 Ry Harris-Foulkes estimate = -594.85984430 Ry estimated scf accuracy < 1.1E-13 Ry total all-electron energy = -4769.754297 Ry The total energy is the sum of the following terms: one-electron contribution = -81.53975989 Ry hartree contribution = 80.33090301 Ry xc contribution = -81.11378282 Ry ewald contribution = -279.78183160 Ry one-center paw contrib. = -232.75537300 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00051102 0.01488212 0.00378172 atom 2 type 1 force = 0.00051102 -0.01488212 -0.00378172 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.03552357 0.03797072 -0.01767339 atom 6 type 3 force = -0.01080434 0.03625675 -0.02147821 atom 7 type 3 force = -0.05417339 -0.00313145 -0.00568878 atom 8 type 3 force = 0.05417339 0.00313145 0.00568878 atom 9 type 3 force = 0.01080434 -0.03625675 0.02147821 atom 10 type 3 force = -0.03552357 -0.03797072 0.01767339 Total force = 0.127449 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -22.86 -0.00013405 -0.00009181 -0.00005731 -19.72 -13.51 -8.43 -0.00009181 -0.00016123 0.00002318 -13.51 -23.72 3.41 -0.00005731 0.00002318 -0.00017101 -8.43 3.41 -25.16 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -594.8301960982 Ry enthalpy new = -594.8598443011 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1782690882 bohr new conv_thr = 5.4E-13 Ry new unit-cell volume = 758.89388 a.u.^3 ( 112.45647 Ang^3 ) density = 3.43047 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.278169497 -0.607436070 0.577468843 0.244749696 0.606455123 0.608658145 -0.763210906 -0.568729984 0.973204147 ATOMIC_POSITIONS (crystal) Ca 0.2532608663 0.7469346547 0.5024542981 Ca 0.7467391337 0.2530653453 0.4975457019 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2750334517 0.6866471683 0.9061900372 O 0.3147150738 0.1879280981 -0.0050276308 O 0.1757775535 0.2581211586 0.5884674552 O 0.8242224465 0.7418788414 0.4115325448 O 0.6852849262 0.8120719019 0.0050276308 O 0.7249665483 0.3133528317 0.0938099628 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000015 extrapolated charge 63.84833, renormalised to 64.00000 total cpu time spent up to now is 11536.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.8 total cpu time spent up to now is 11682.3 secs total energy = -594.87413442 Ry Harris-Foulkes estimate = -595.02923969 Ry estimated scf accuracy < 0.01737497 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 5.0 total cpu time spent up to now is 11762.3 secs total energy = -594.87687169 Ry Harris-Foulkes estimate = -594.89590401 Ry estimated scf accuracy < 0.05060383 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 5.0 total cpu time spent up to now is 11825.7 secs total energy = -594.88367122 Ry Harris-Foulkes estimate = -594.88510531 Ry estimated scf accuracy < 0.00205502 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.1 total cpu time spent up to now is 11891.5 secs total energy = -594.88426831 Ry Harris-Foulkes estimate = -594.88487512 Ry estimated scf accuracy < 0.00164123 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 2.6 total cpu time spent up to now is 11936.2 secs total energy = -594.88444053 Ry Harris-Foulkes estimate = -594.88446997 Ry estimated scf accuracy < 0.00007343 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.5 total cpu time spent up to now is 12004.9 secs total energy = -594.88448031 Ry Harris-Foulkes estimate = -594.88448374 Ry estimated scf accuracy < 0.00001000 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.5 total cpu time spent up to now is 12053.0 secs total energy = -594.88448092 Ry Harris-Foulkes estimate = -594.88448199 Ry estimated scf accuracy < 0.00000322 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 3.6 total cpu time spent up to now is 12104.6 secs total energy = -594.88448132 Ry Harris-Foulkes estimate = -594.88448142 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 3.9 total cpu time spent up to now is 12164.7 secs total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448140 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.58E-12, avg # of iterations = 4.0 total cpu time spent up to now is 12242.5 secs total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448126 Ry estimated scf accuracy < 8.2E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 2.3 total cpu time spent up to now is 12291.1 secs total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448126 Ry estimated scf accuracy < 6.7E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-13, avg # of iterations = 3.4 total cpu time spent up to now is 12360.3 secs total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448126 Ry estimated scf accuracy < 1.3E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 12395.5 secs total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448126 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 12430.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.7994 ! total energy = -594.88448126 Ry Harris-Foulkes estimate = -594.88448126 Ry estimated scf accuracy < 9.9E-14 Ry total all-electron energy = -4769.778934 Ry The total energy is the sum of the following terms: one-electron contribution = -80.97503886 Ry hartree contribution = 80.10350668 Ry xc contribution = -81.12409754 Ry ewald contribution = -280.13622997 Ry one-center paw contrib. = -232.75262156 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00016023 0.00758442 0.00524552 atom 2 type 1 force = -0.00016023 -0.00758442 -0.00524552 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.04714710 0.02879937 -0.00294634 atom 6 type 3 force = 0.00350832 0.02026482 0.00906959 atom 7 type 3 force = -0.04890592 -0.00651702 -0.01087558 atom 8 type 3 force = 0.04890592 0.00651702 0.01087558 atom 9 type 3 force = -0.00350832 -0.02026482 -0.00906959 atom 10 type 3 force = -0.04714710 -0.02879937 0.00294634 Total force = 0.111389 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -29.20 -0.00023007 -0.00012079 0.00003990 -33.84 -17.77 5.87 -0.00012079 -0.00009009 -0.00004283 -17.77 -13.25 -6.30 0.00003990 -0.00004283 -0.00027525 5.87 -6.30 -40.49 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -594.8598443011 Ry enthalpy new = -594.8844812623 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2706990226 bohr new conv_thr = 4.9E-13 Ry new unit-cell volume = 752.78510 a.u.^3 ( 111.55124 Ang^3 ) density = 3.45830 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.280771988 -0.598859396 0.569716507 0.238262965 0.600094024 0.611335671 -0.768071367 -0.550288991 0.975821581 ATOMIC_POSITIONS (crystal) Ca 0.2498133632 0.7504864733 0.5040460022 Ca 0.7501866368 0.2495135267 0.4959539978 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.2850735032 0.6840357132 0.8901871948 O 0.3110101088 0.1876564751 -0.0073644334 O 0.1534485714 0.2634704448 0.6135884730 O 0.8465514286 0.7365295552 0.3864115270 O 0.6889898912 0.8123435249 0.0073644334 O 0.7149264968 0.3159642868 0.1098128052 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000016 extrapolated charge 63.48072, renormalised to 64.00000 total cpu time spent up to now is 12451.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.1 total cpu time spent up to now is 12610.3 secs total energy = -594.85615464 Ry Harris-Foulkes estimate = -595.44056305 Ry estimated scf accuracy < 0.06402136 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12694.7 secs total energy = -594.88081831 Ry Harris-Foulkes estimate = -594.97888505 Ry estimated scf accuracy < 0.29295340 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12762.2 secs total energy = -594.91065500 Ry Harris-Foulkes estimate = -594.91683447 Ry estimated scf accuracy < 0.01593195 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12815.1 secs total energy = -594.91118969 Ry Harris-Foulkes estimate = -594.91391402 Ry estimated scf accuracy < 0.00757877 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12857.3 secs total energy = -594.91169261 Ry Harris-Foulkes estimate = -594.91194596 Ry estimated scf accuracy < 0.00068247 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.1 total cpu time spent up to now is 12921.9 secs total energy = -594.91198030 Ry Harris-Foulkes estimate = -594.91199516 Ry estimated scf accuracy < 0.00004020 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.28E-08, avg # of iterations = 2.4 total cpu time spent up to now is 12969.9 secs total energy = -594.91198242 Ry Harris-Foulkes estimate = -594.91198741 Ry estimated scf accuracy < 0.00001117 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.2 total cpu time spent up to now is 13023.0 secs total energy = -594.91198433 Ry Harris-Foulkes estimate = -594.91198459 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.9 total cpu time spent up to now is 13082.1 secs total energy = -594.91198461 Ry Harris-Foulkes estimate = -594.91198454 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 3.6 total cpu time spent up to now is 13134.9 secs total energy = -594.91198464 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 4.0 total cpu time spent up to now is 13201.7 secs total energy = -594.91198465 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 2.6 total cpu time spent up to now is 13255.5 secs total energy = -594.91198465 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-13, avg # of iterations = 4.0 total cpu time spent up to now is 13316.5 secs total energy = -594.91198465 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 8.6E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 13351.5 secs total energy = -594.91198465 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 13386.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 8.0931 ! total energy = -594.91198465 Ry Harris-Foulkes estimate = -594.91198465 Ry estimated scf accuracy < 1.4E-13 Ry total all-electron energy = -4769.806437 Ry The total energy is the sum of the following terms: one-electron contribution = -78.42293317 Ry hartree contribution = 79.05277833 Ry xc contribution = -81.11473702 Ry ewald contribution = -281.67889102 Ry one-center paw contrib. = -232.74820177 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00164416 -0.00468179 0.00638932 atom 2 type 1 force = -0.00164416 0.00468179 -0.00638932 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.05754962 0.02437193 0.02271396 atom 6 type 3 force = 0.01636773 -0.00028100 0.03983283 atom 7 type 3 force = -0.04010907 -0.01086642 -0.01899208 atom 8 type 3 force = 0.04010907 0.01086642 0.01899208 atom 9 type 3 force = -0.01636773 0.00028100 -0.03983283 atom 10 type 3 force = -0.05754962 -0.02437193 -0.02271396 Total force = 0.129842 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -45.36 -0.00038571 -0.00012748 0.00019816 -56.74 -18.75 29.15 -0.00012748 -0.00013388 -0.00007821 -18.75 -19.69 -11.50 0.00019816 -0.00007821 -0.00040555 29.15 -11.50 -59.66 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -594.8844812623 Ry enthalpy new = -594.9119846454 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.4108636871 bohr new conv_thr = 5.8E-13 Ry new unit-cell volume = 733.90161 a.u.^3 ( 108.75300 Ang^3 ) density = 3.54729 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.287456004 -0.587837923 0.558832349 0.228717991 0.588222546 0.617125815 -0.760579026 -0.521330043 0.967464164 ATOMIC_POSITIONS (crystal) Ca 0.2457682855 0.7552156085 0.5066864325 Ca 0.7542317145 0.2447843915 0.4933135675 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.3033420792 0.6819093763 0.8622402037 O 0.3047111996 0.1908192819 -0.0076109803 O 0.1205071276 0.2682169297 0.6516970446 O 0.8794928724 0.7317830703 0.3483029554 O 0.6952888004 0.8091807181 0.0076109803 O 0.6966579208 0.3180906237 0.1377597963 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000016 extrapolated charge 62.35350, renormalised to 64.00000 total cpu time spent up to now is 13407.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 total cpu time spent up to now is 13581.8 secs total energy = -594.61572906 Ry Harris-Foulkes estimate = -596.63840106 Ry estimated scf accuracy < 0.28789874 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 5.0 total cpu time spent up to now is 13668.3 secs total energy = -594.80983334 Ry Harris-Foulkes estimate = -595.32683153 Ry estimated scf accuracy < 1.61155844 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 4.9 total cpu time spent up to now is 13739.1 secs total energy = -594.95142822 Ry Harris-Foulkes estimate = -594.97812019 Ry estimated scf accuracy < 0.12195255 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13777.4 secs total energy = -594.93675564 Ry Harris-Foulkes estimate = -594.95850898 Ry estimated scf accuracy < 0.06190155 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 2.5 total cpu time spent up to now is 13822.0 secs total energy = -594.93978299 Ry Harris-Foulkes estimate = -594.94348234 Ry estimated scf accuracy < 0.01026990 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 13883.1 secs total energy = -594.94320252 Ry Harris-Foulkes estimate = -594.94338260 Ry estimated scf accuracy < 0.00039726 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.21E-07, avg # of iterations = 4.0 total cpu time spent up to now is 13945.8 secs total energy = -594.94327120 Ry Harris-Foulkes estimate = -594.94336373 Ry estimated scf accuracy < 0.00018292 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 2.9 total cpu time spent up to now is 13996.3 secs total energy = -594.94329400 Ry Harris-Foulkes estimate = -594.94330771 Ry estimated scf accuracy < 0.00002596 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 14061.1 secs total energy = -594.94330338 Ry Harris-Foulkes estimate = -594.94330519 Ry estimated scf accuracy < 0.00000444 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.94E-09, avg # of iterations = 2.2 total cpu time spent up to now is 14109.3 secs total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330424 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 4.0 total cpu time spent up to now is 14178.8 secs total energy = -594.94330385 Ry Harris-Foulkes estimate = -594.94330399 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.2 total cpu time spent up to now is 14241.0 secs total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330386 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.53E-12, avg # of iterations = 2.8 total cpu time spent up to now is 14298.8 secs total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330386 Ry estimated scf accuracy < 3.2E-10 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 3.0 total cpu time spent up to now is 14346.8 secs total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330386 Ry estimated scf accuracy < 5.9E-11 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 14403.1 secs total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330386 Ry estimated scf accuracy < 3.0E-12 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 14438.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 8.6534 ! total energy = -594.94330386 Ry Harris-Foulkes estimate = -594.94330386 Ry estimated scf accuracy < 2.1E-13 Ry total all-electron energy = -4769.837756 Ry The total energy is the sum of the following terms: one-electron contribution = -71.45766395 Ry hartree contribution = 76.34706090 Ry xc contribution = -81.11050213 Ry ewald contribution = -285.98331472 Ry one-center paw contrib. = -232.73888396 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00371369 -0.02270472 0.00494750 atom 2 type 1 force = -0.00371369 0.02270472 -0.00494750 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.06518193 0.02252246 0.06622170 atom 6 type 3 force = 0.02345460 -0.02723383 0.06699475 atom 7 type 3 force = -0.02895445 -0.01334246 -0.03398333 atom 8 type 3 force = 0.02895445 0.01334246 0.03398333 atom 9 type 3 force = -0.02345460 0.02723383 -0.06699475 atom 10 type 3 force = -0.06518193 -0.02252246 -0.06622170 Total force = 0.187864 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -70.70 -0.00066462 -0.00012985 0.00043505 -97.77 -19.10 64.00 -0.00012985 -0.00024273 -0.00010546 -19.10 -35.71 -15.51 0.00043505 -0.00010546 -0.00053452 64.00 -15.51 -78.63 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -594.9119846454 Ry enthalpy new = -594.9433038557 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3805639755 bohr new conv_thr = 6.7E-13 Ry new unit-cell volume = 700.77015 a.u.^3 ( 103.84342 Ang^3 ) density = 3.71500 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.296406160 -0.579710512 0.551233789 0.218064417 0.574306854 0.627629548 -0.728881305 -0.491691037 0.940393632 ATOMIC_POSITIONS (crystal) Ca 0.2439371574 0.7583635380 0.5088879325 Ca 0.7560628426 0.2416364620 0.4911120675 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3236900062 0.6838742213 0.8324538165 O 0.2961231858 0.1989090878 -0.0035114680 O 0.0902164999 0.2676102070 0.6873655387 O 0.9097835001 0.7323897930 0.3126344613 O 0.7038768142 0.8010909122 0.0035114680 O 0.6763099938 0.3161257787 0.1675461835 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000014 extrapolated charge 60.97461, renormalised to 64.00000 total cpu time spent up to now is 14458.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.4 total cpu time spent up to now is 14637.3 secs total energy = -594.28961159 Ry Harris-Foulkes estimate = -597.65692874 Ry estimated scf accuracy < 0.53963443 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 4.9 total cpu time spent up to now is 14719.2 secs total energy = -594.77448908 Ry Harris-Foulkes estimate = -595.75490869 Ry estimated scf accuracy < 3.03587474 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 4.2 total cpu time spent up to now is 14788.3 secs total energy = -595.01060161 Ry Harris-Foulkes estimate = -595.06171143 Ry estimated scf accuracy < 0.27522228 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.2 total cpu time spent up to now is 14823.8 secs total energy = -594.97554140 Ry Harris-Foulkes estimate = -595.01978187 Ry estimated scf accuracy < 0.15192181 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14862.5 secs total energy = -594.97062230 Ry Harris-Foulkes estimate = -594.98593737 Ry estimated scf accuracy < 0.04087076 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 4.0 total cpu time spent up to now is 14927.6 secs total energy = -594.98537123 Ry Harris-Foulkes estimate = -594.98598985 Ry estimated scf accuracy < 0.00226376 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 2.6 total cpu time spent up to now is 14978.1 secs total energy = -594.98538691 Ry Harris-Foulkes estimate = -594.98581124 Ry estimated scf accuracy < 0.00091736 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15029.3 secs total energy = -594.98552636 Ry Harris-Foulkes estimate = -594.98554733 Ry estimated scf accuracy < 0.00003752 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 4.0 total cpu time spent up to now is 15106.6 secs total energy = -594.98554785 Ry Harris-Foulkes estimate = -594.98555125 Ry estimated scf accuracy < 0.00000536 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.1 total cpu time spent up to now is 15162.2 secs total energy = -594.98554904 Ry Harris-Foulkes estimate = -594.98554985 Ry estimated scf accuracy < 0.00000136 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.6 total cpu time spent up to now is 15217.3 secs total energy = -594.98554939 Ry Harris-Foulkes estimate = -594.98554942 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.5 total cpu time spent up to now is 15289.2 secs total energy = -594.98554940 Ry Harris-Foulkes estimate = -594.98554942 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 15335.9 secs total energy = -594.98554940 Ry Harris-Foulkes estimate = -594.98554941 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.29E-12, avg # of iterations = 4.2 total cpu time spent up to now is 15417.2 secs total energy = -594.98554941 Ry Harris-Foulkes estimate = -594.98554941 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.13E-13, avg # of iterations = 2.8 total cpu time spent up to now is 15465.5 secs total energy = -594.98554941 Ry Harris-Foulkes estimate = -594.98554941 Ry estimated scf accuracy < 5.1E-11 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.1 total cpu time spent up to now is 15529.3 secs total energy = -594.98554941 Ry Harris-Foulkes estimate = -594.98554941 Ry estimated scf accuracy < 1.7E-12 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 15564.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 9.3930 ! total energy = -594.98554941 Ry Harris-Foulkes estimate = -594.98554941 Ry estimated scf accuracy < 2.7E-13 Ry total all-electron energy = -4769.880002 Ry The total energy is the sum of the following terms: one-electron contribution = -62.28244563 Ry hartree contribution = 73.25595351 Ry xc contribution = -81.24616780 Ry ewald contribution = -291.98644561 Ry one-center paw contrib. = -232.72644387 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01095572 -0.02849004 -0.00388355 atom 2 type 1 force = -0.01095572 0.02849004 0.00388355 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.07002463 0.01353956 0.10606995 atom 6 type 3 force = 0.01495255 -0.05140150 0.07276003 atom 7 type 3 force = -0.02613432 -0.00942521 -0.04996628 atom 8 type 3 force = 0.02613432 0.00942521 0.04996628 atom 9 type 3 force = -0.01495255 0.05140150 -0.07276003 atom 10 type 3 force = -0.07002463 -0.01353956 -0.10606995 Total force = 0.239635 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -64.59 -0.00073345 -0.00009823 0.00051960 -107.89 -14.45 76.44 -0.00009823 -0.00020012 -0.00019143 -14.45 -29.44 -28.16 0.00051960 -0.00019143 -0.00038367 76.44 -28.16 -56.44 number of scf cycles = 11 number of bfgs steps = 10 enthalpy old = -594.9433038557 Ry enthalpy new = -594.9855494061 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.5548881484 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 637.61494 a.u.^3 ( 94.48478 Ang^3 ) density = 4.08296 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.309403120 -0.575207808 0.548013298 0.196196189 0.548930540 0.651225964 -0.654747579 -0.448382839 0.884914349 ATOMIC_POSITIONS (crystal) Ca 0.2452318506 0.7603385116 0.5087480036 Ca 0.7547681494 0.2396614884 0.4912519964 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3595518805 0.6935618868 0.7858633380 O 0.2817937018 0.2146665046 0.0091593901 O 0.0432595139 0.2602230047 0.7409316000 O 0.9567404861 0.7397769953 0.2590684000 O 0.7182062982 0.7853334954 -0.0091593901 O 0.6404481195 0.3064381132 0.2141366620 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000012 extrapolated charge 57.66178, renormalised to 64.00000 total cpu time spent up to now is 15584.8 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 total cpu time spent up to now is 15776.5 secs total energy = -592.56897599 Ry Harris-Foulkes estimate = -600.35973197 Ry estimated scf accuracy < 1.79333146 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 5.1 total cpu time spent up to now is 15859.9 secs total energy = -594.32082407 Ry Harris-Foulkes estimate = -597.45082753 Ry estimated scf accuracy < 9.58574281 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 4.7 total cpu time spent up to now is 15932.4 secs total energy = -595.06745838 Ry Harris-Foulkes estimate = -595.24854051 Ry estimated scf accuracy < 0.85295437 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 15967.7 secs total energy = -594.91427096 Ry Harris-Foulkes estimate = -595.09279179 Ry estimated scf accuracy < 0.47028925 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16018.8 secs total energy = -594.97446161 Ry Harris-Foulkes estimate = -594.98389089 Ry estimated scf accuracy < 0.03341497 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.2 total cpu time spent up to now is 16073.9 secs total energy = -594.97993432 Ry Harris-Foulkes estimate = -594.98193985 Ry estimated scf accuracy < 0.00597921 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 4.0 total cpu time spent up to now is 16134.4 secs total energy = -594.98100319 Ry Harris-Foulkes estimate = -594.98147123 Ry estimated scf accuracy < 0.00077209 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.3 total cpu time spent up to now is 16196.4 secs total energy = -594.98125852 Ry Harris-Foulkes estimate = -594.98128890 Ry estimated scf accuracy < 0.00005453 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 3.2 total cpu time spent up to now is 16255.9 secs total energy = -594.98127117 Ry Harris-Foulkes estimate = -594.98127686 Ry estimated scf accuracy < 0.00000788 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 16320.8 secs total energy = -594.98127348 Ry Harris-Foulkes estimate = -594.98127494 Ry estimated scf accuracy < 0.00000307 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16368.4 secs total energy = -594.98127392 Ry Harris-Foulkes estimate = -594.98127407 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.4 total cpu time spent up to now is 16442.3 secs total energy = -594.98127398 Ry Harris-Foulkes estimate = -594.98127399 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.3 total cpu time spent up to now is 16487.8 secs total energy = -594.98127398 Ry Harris-Foulkes estimate = -594.98127398 Ry estimated scf accuracy < 8.6E-10 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.35E-12, avg # of iterations = 4.0 total cpu time spent up to now is 16565.1 secs total energy = -594.98127398 Ry Harris-Foulkes estimate = -594.98127398 Ry estimated scf accuracy < 5.0E-11 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 16611.5 secs total energy = -594.98127398 Ry Harris-Foulkes estimate = -594.98127398 Ry estimated scf accuracy < 2.9E-12 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 16646.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.6149 ! total energy = -594.98127398 Ry Harris-Foulkes estimate = -594.98127398 Ry estimated scf accuracy < 5.3E-13 Ry total all-electron energy = -4769.875726 Ry The total energy is the sum of the following terms: one-electron contribution = -50.22600454 Ry hartree contribution = 70.49694223 Ry xc contribution = -81.93979617 Ry ewald contribution = -300.58483946 Ry one-center paw contrib. = -232.72757605 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.05863566 0.04038327 -0.07543368 atom 2 type 1 force = -0.05863566 -0.04038327 0.07543368 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.05376564 -0.05701672 0.17547113 atom 6 type 3 force = -0.01847186 -0.08202509 0.06136528 atom 7 type 3 force = 0.05512198 0.07440631 -0.07818262 atom 8 type 3 force = -0.05512198 -0.07440631 0.07818262 atom 9 type 3 force = 0.01847186 0.08202509 -0.06136528 atom 10 type 3 force = -0.05376564 0.05701672 -0.17547113 Total force = 0.382657 Total SCF correction = 0.000003 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 128.83 0.00070908 0.00073863 -0.00008187 104.31 108.66 -12.04 0.00073863 0.00094119 -0.00095755 108.66 138.45 -140.86 -0.00008187 -0.00095755 0.00097700 -12.04 -140.86 143.72 number of scf cycles = 12 number of bfgs steps = 11 enthalpy old = -594.9855494061 Ry enthalpy new = -594.9812739829 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.2462502480 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 670.49277 a.u.^3 ( 99.35678 Ang^3 ) density = 3.88276 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.302645571 -0.577548913 0.549687738 0.207566204 0.562124524 0.638957407 -0.693292154 -0.470900203 0.913759862 ATOMIC_POSITIONS (crystal) Ca 0.2445586968 0.7593116575 0.5088207573 Ca 0.7554413032 0.2406883425 0.4911792427 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3409061066 0.6885249493 0.8100872679 O 0.2892440742 0.2064737027 0.0025713921 O 0.0676740032 0.2640638554 0.7130808340 O 0.9323259968 0.7359361446 0.2869191660 O 0.7107559258 0.7935262973 -0.0025713921 O 0.6590938934 0.3114750507 0.1899127321 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000013 extrapolated charge 67.13780, renormalised to 64.00000 total cpu time spent up to now is 16667.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.3 total cpu time spent up to now is 16837.3 secs total energy = -594.65332396 Ry Harris-Foulkes estimate = -592.76865975 Ry estimated scf accuracy < 0.31304117 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 4.3 total cpu time spent up to now is 16920.0 secs total energy = -594.95446829 Ry Harris-Foulkes estimate = -595.39676871 Ry estimated scf accuracy < 1.18464940 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 2.7 total cpu time spent up to now is 16972.4 secs total energy = -594.98926526 Ry Harris-Foulkes estimate = -595.05877174 Ry estimated scf accuracy < 0.15551596 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17028.4 secs total energy = -595.01811986 Ry Harris-Foulkes estimate = -595.02196456 Ry estimated scf accuracy < 0.00639980 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.4 total cpu time spent up to now is 17093.4 secs total energy = -595.01962214 Ry Harris-Foulkes estimate = -595.02050663 Ry estimated scf accuracy < 0.00150728 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17153.1 secs total energy = -595.01964725 Ry Harris-Foulkes estimate = -595.02005641 Ry estimated scf accuracy < 0.00075224 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17204.6 secs total energy = -595.01979402 Ry Harris-Foulkes estimate = -595.01982516 Ry estimated scf accuracy < 0.00004883 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17277.0 secs total energy = -595.01981446 Ry Harris-Foulkes estimate = -595.01982182 Ry estimated scf accuracy < 0.00001790 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 2.3 total cpu time spent up to now is 17324.7 secs total energy = -595.01981574 Ry Harris-Foulkes estimate = -595.01981748 Ry estimated scf accuracy < 0.00000364 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 3.4 total cpu time spent up to now is 17381.8 secs total energy = -595.01981649 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 17458.2 secs total energy = -595.01981655 Ry Harris-Foulkes estimate = -595.01981659 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 17508.0 secs total energy = -595.01981656 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-12, avg # of iterations = 4.7 total cpu time spent up to now is 17590.0 secs total energy = -595.01981656 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.39E-13, avg # of iterations = 2.8 total cpu time spent up to now is 17641.5 secs total energy = -595.01981656 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 17680.4 secs total energy = -595.01981656 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 17715.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.0329 ! total energy = -595.01981656 Ry Harris-Foulkes estimate = -595.01981656 Ry estimated scf accuracy < 4.3E-13 Ry total all-electron energy = -4769.914269 Ry The total energy is the sum of the following terms: one-electron contribution = -55.62239047 Ry hartree contribution = 71.41680890 Ry xc contribution = -81.49949891 Ry ewald contribution = -296.59466544 Ry one-center paw contrib. = -232.72007064 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.02703590 -0.01152594 -0.02358992 atom 2 type 1 force = -0.02703590 0.01152594 0.02358992 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.06800532 -0.00633918 0.13139452 atom 6 type 3 force = -0.00061303 -0.06391643 0.06388014 atom 7 type 3 force = -0.01111670 0.00738964 -0.05982811 atom 8 type 3 force = 0.01111670 -0.00738964 0.05982811 atom 9 type 3 force = 0.00061303 0.06391643 -0.06388014 atom 10 type 3 force = -0.06800532 0.00633918 -0.13139452 Total force = 0.265607 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -13.00 -0.00034644 0.00010265 0.00034997 -50.96 15.10 51.48 0.00010265 0.00005381 -0.00040352 15.10 7.92 -59.36 0.00034997 -0.00040352 0.00002759 51.48 -59.36 4.06 number of scf cycles = 13 number of bfgs steps = 11 enthalpy old = -594.9855494061 Ry enthalpy new = -595.0198165629 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1865180941 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 651.19956 a.u.^3 ( 96.49782 Ang^3 ) density = 3.99779 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.302786347 -0.590384163 0.560324115 0.201427202 0.553694771 0.646731960 -0.657269698 -0.474174070 0.893174546 ATOMIC_POSITIONS (crystal) Ca 0.2498862701 0.7564021193 0.5017914161 Ca 0.7501137299 0.2435978807 0.4982085839 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3542548634 0.6988140850 0.8008730228 O 0.2858391525 0.2140684668 0.0138917346 O 0.0599334570 0.2550110603 0.7179078310 O 0.9400665430 0.7449889397 0.2820921690 O 0.7141608475 0.7859315332 -0.0138917346 O 0.6457451366 0.3011859150 0.1991269772 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000012 extrapolated charge 62.10414, renormalised to 64.00000 total cpu time spent up to now is 17736.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.1 total cpu time spent up to now is 17892.2 secs total energy = -594.89358211 Ry Harris-Foulkes estimate = -596.40133303 Ry estimated scf accuracy < 0.13853943 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 4.4 total cpu time spent up to now is 17972.6 secs total energy = -595.03702264 Ry Harris-Foulkes estimate = -595.25355362 Ry estimated scf accuracy < 0.62192902 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.5 total cpu time spent up to now is 18036.6 secs total energy = -595.07392823 Ry Harris-Foulkes estimate = -595.09355956 Ry estimated scf accuracy < 0.06785271 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.9 total cpu time spent up to now is 18074.4 secs total energy = -595.06960520 Ry Harris-Foulkes estimate = -595.07787133 Ry estimated scf accuracy < 0.02230979 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 3.8 total cpu time spent up to now is 18133.3 secs total energy = -595.07483206 Ry Harris-Foulkes estimate = -595.07518724 Ry estimated scf accuracy < 0.00070240 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.4 total cpu time spent up to now is 18199.3 secs total energy = -595.07507653 Ry Harris-Foulkes estimate = -595.07511788 Ry estimated scf accuracy < 0.00008116 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18253.1 secs total energy = -595.07507958 Ry Harris-Foulkes estimate = -595.07509952 Ry estimated scf accuracy < 0.00004183 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 2.4 total cpu time spent up to now is 18300.5 secs total energy = -595.07508353 Ry Harris-Foulkes estimate = -595.07508735 Ry estimated scf accuracy < 0.00000780 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18352.6 secs total energy = -595.07508483 Ry Harris-Foulkes estimate = -595.07508537 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 18433.0 secs total energy = -595.07508519 Ry Harris-Foulkes estimate = -595.07508522 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 4.1 total cpu time spent up to now is 18498.1 secs total energy = -595.07508516 Ry Harris-Foulkes estimate = -595.07508526 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.7 total cpu time spent up to now is 18546.7 secs total energy = -595.07508516 Ry Harris-Foulkes estimate = -595.07508516 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.34E-12, avg # of iterations = 4.1 total cpu time spent up to now is 18616.3 secs total energy = -595.07508516 Ry Harris-Foulkes estimate = -595.07508516 Ry estimated scf accuracy < 6.5E-11 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-13, avg # of iterations = 3.4 total cpu time spent up to now is 18684.0 secs total energy = -595.07508516 Ry Harris-Foulkes estimate = -595.07508516 Ry estimated scf accuracy < 2.5E-11 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 18724.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.3325 ! total energy = -595.07508516 Ry Harris-Foulkes estimate = -595.07508516 Ry estimated scf accuracy < 5.7E-13 Ry total all-electron energy = -4769.969537 Ry The total energy is the sum of the following terms: one-electron contribution = -49.68778249 Ry hartree contribution = 69.40445450 Ry xc contribution = -81.66138291 Ry ewald contribution = -300.41169068 Ry one-center paw contrib. = -232.71868358 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.03231294 0.00239693 -0.02092660 atom 2 type 1 force = -0.03231294 -0.00239693 0.02092660 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.05885378 -0.00392526 0.11175391 atom 6 type 3 force = -0.02081999 -0.04906292 -0.00012685 atom 7 type 3 force = 0.00670350 0.01363396 -0.04136228 atom 8 type 3 force = -0.00670350 -0.01363396 0.04136228 atom 9 type 3 force = 0.02081999 0.04906292 0.00012685 atom 10 type 3 force = -0.05885378 0.00392526 -0.11175391 Total force = 0.210894 Total SCF correction = 0.000002 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 22.51 0.00028384 0.00023145 0.00007721 41.75 34.05 11.36 0.00023145 -0.00010856 -0.00037942 34.05 -15.97 -55.81 0.00007721 -0.00037942 0.00028386 11.36 -55.81 41.76 number of scf cycles = 14 number of bfgs steps = 12 enthalpy old = -595.0198165629 Ry enthalpy new = -595.0750851619 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1731537595 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 652.83603 a.u.^3 ( 96.74032 Ang^3 ) density = 3.98777 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.301037169 -0.606303601 0.574009532 0.207286928 0.549121604 0.645562020 -0.645195965 -0.492362731 0.890263394 ATOMIC_POSITIONS (crystal) Ca 0.2588543502 0.7508287984 0.4903992212 Ca 0.7411456498 0.2491712016 0.5096007788 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3640277878 0.7111902533 0.8059082172 O 0.2904071276 0.2119431211 0.0221389144 O 0.0654959075 0.2449717878 0.7043964216 O 0.9345040925 0.7550282122 0.2956035784 O 0.7095928724 0.7880568789 -0.0221389144 O 0.6359722122 0.2888097467 0.1940917828 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000012 extrapolated charge 64.16041, renormalised to 64.00000 total cpu time spent up to now is 18745.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 18902.4 secs total energy = -595.10801922 Ry Harris-Foulkes estimate = -595.05179880 Ry estimated scf accuracy < 0.02691249 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 2.7 total cpu time spent up to now is 18954.3 secs total energy = -595.11407452 Ry Harris-Foulkes estimate = -595.11968014 Ry estimated scf accuracy < 0.00806717 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19005.4 secs total energy = -595.11590219 Ry Harris-Foulkes estimate = -595.11652804 Ry estimated scf accuracy < 0.00062490 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19068.6 secs total energy = -595.11608586 Ry Harris-Foulkes estimate = -595.11620885 Ry estimated scf accuracy < 0.00016307 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19120.2 secs total energy = -595.11612039 Ry Harris-Foulkes estimate = -595.11612707 Ry estimated scf accuracy < 0.00000707 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 4.0 total cpu time spent up to now is 19197.9 secs total energy = -595.11612444 Ry Harris-Foulkes estimate = -595.11612588 Ry estimated scf accuracy < 0.00000229 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 19250.2 secs total energy = -595.11612475 Ry Harris-Foulkes estimate = -595.11612483 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.7 total cpu time spent up to now is 19322.5 secs total energy = -595.11612481 Ry Harris-Foulkes estimate = -595.11612483 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 3.1 total cpu time spent up to now is 19375.6 secs total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 19429.2 secs total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 3.7E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 4.0 total cpu time spent up to now is 19500.8 secs total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 7.2E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 2.5 total cpu time spent up to now is 19552.5 secs total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 1.4E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.4 total cpu time spent up to now is 19588.6 secs total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 19623.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.2649 ! total energy = -595.11612482 Ry Harris-Foulkes estimate = -595.11612482 Ry estimated scf accuracy < 6.9E-14 Ry total all-electron energy = -4770.010577 Ry The total energy is the sum of the following terms: one-electron contribution = -47.57218439 Ry hartree contribution = 68.19144871 Ry xc contribution = -81.58116594 Ry ewald contribution = -301.43508778 Ry one-center paw contrib. = -232.71913542 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01703991 -0.00340519 0.01152328 atom 2 type 1 force = -0.01703991 0.00340519 -0.01152328 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.04495961 0.03009931 0.04083124 atom 6 type 3 force = -0.02593843 0.00712965 -0.05010502 atom 7 type 3 force = -0.00616317 -0.00543767 -0.00730191 atom 8 type 3 force = 0.00616317 0.00543767 0.00730191 atom 9 type 3 force = 0.02593843 -0.00712965 0.05010502 atom 10 type 3 force = -0.04495961 -0.03009931 -0.04083124 Total force = 0.129493 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -6.34 0.00031453 0.00005875 -0.00003874 46.27 8.64 -5.70 0.00005875 -0.00063097 -0.00011583 8.64 -92.82 -17.04 -0.00003874 -0.00011583 0.00018715 -5.70 -17.04 27.53 number of scf cycles = 15 number of bfgs steps = 13 enthalpy old = -595.0750851619 Ry enthalpy new = -595.1161248224 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1391972274 bohr new conv_thr = 5.0E-13 Ry new unit-cell volume = 645.49833 a.u.^3 ( 95.65298 Ang^3 ) density = 4.03310 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.305542340 -0.605236892 0.578148041 0.207934085 0.535746240 0.650470002 -0.637891774 -0.481540722 0.887866532 ATOMIC_POSITIONS (crystal) Ca 0.2638650772 0.7497113214 0.4850179160 Ca 0.7361349228 0.2502886786 0.5149820840 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3813524054 0.7179144204 0.7945751038 O 0.2884663745 0.2100387157 0.0249962531 O 0.0513160957 0.2409828836 0.7170694409 O 0.9486839043 0.7590171164 0.2829305591 O 0.7115336255 0.7899612843 -0.0249962531 O 0.6186475946 0.2820855796 0.2054248962 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000012 extrapolated charge 63.27259, renormalised to 64.00000 total cpu time spent up to now is 19644.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.9 total cpu time spent up to now is 19786.0 secs total energy = -595.09523787 Ry Harris-Foulkes estimate = -595.58622851 Ry estimated scf accuracy < 0.03425041 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 4.8 total cpu time spent up to now is 19871.5 secs total energy = -595.11997947 Ry Harris-Foulkes estimate = -595.16465946 Ry estimated scf accuracy < 0.12164984 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 3.9 total cpu time spent up to now is 19933.0 secs total energy = -595.12942091 Ry Harris-Foulkes estimate = -595.13291439 Ry estimated scf accuracy < 0.00950594 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.3 total cpu time spent up to now is 19984.4 secs total energy = -595.13017893 Ry Harris-Foulkes estimate = -595.13102686 Ry estimated scf accuracy < 0.00204560 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 4.0 total cpu time spent up to now is 20042.9 secs total energy = -595.13069327 Ry Harris-Foulkes estimate = -595.13074879 Ry estimated scf accuracy < 0.00010936 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.9 total cpu time spent up to now is 20110.0 secs total energy = -595.13072685 Ry Harris-Foulkes estimate = -595.13073915 Ry estimated scf accuracy < 0.00002095 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20165.3 secs total energy = -595.13073229 Ry Harris-Foulkes estimate = -595.13073399 Ry estimated scf accuracy < 0.00000275 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20220.6 secs total energy = -595.13073272 Ry Harris-Foulkes estimate = -595.13073319 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 20271.1 secs total energy = -595.13073290 Ry Harris-Foulkes estimate = -595.13073284 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 20346.1 secs total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.72E-12, avg # of iterations = 2.0 total cpu time spent up to now is 20393.8 secs total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 7.4E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 4.4 total cpu time spent up to now is 20481.8 secs total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 5.3E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 20520.1 secs total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 1.3E-11 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 20557.3 secs total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 5.9E-13 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 20592.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.4580 ! total energy = -595.13073291 Ry Harris-Foulkes estimate = -595.13073291 Ry estimated scf accuracy < 3.2E-14 Ry total all-electron energy = -4770.025185 Ry The total energy is the sum of the following terms: one-electron contribution = -45.85542403 Ry hartree contribution = 67.70526165 Ry xc contribution = -81.67073636 Ry ewald contribution = -302.58926059 Ry one-center paw contrib. = -232.72057358 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01623511 0.00546074 0.01302526 atom 2 type 1 force = -0.01623511 -0.00546074 -0.01302526 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.04131416 0.03182108 0.02231424 atom 6 type 3 force = -0.01877998 0.03097079 -0.03558677 atom 7 type 3 force = 0.02422535 0.01956320 -0.00154369 atom 8 type 3 force = -0.02422535 -0.01956320 0.00154369 atom 9 type 3 force = 0.01877998 -0.03097079 0.03558677 atom 10 type 3 force = -0.04131416 -0.03182108 -0.02231424 Total force = 0.120255 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 16.19 0.00040461 0.00024316 -0.00016085 59.52 35.77 -23.66 0.00024316 -0.00027950 -0.00017301 35.77 -41.12 -25.45 -0.00016085 -0.00017301 0.00020515 -23.66 -25.45 30.18 number of scf cycles = 16 number of bfgs steps = 14 enthalpy old = -595.1161248224 Ry enthalpy new = -595.1307329095 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1248095588 bohr new conv_thr = 4.1E-13 Ry new unit-cell volume = 649.42452 a.u.^3 ( 96.23478 Ang^3 ) density = 4.00872 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.310049767 -0.601398128 0.583773051 0.219036831 0.526146302 0.651000621 -0.643591209 -0.477625009 0.892426454 ATOMIC_POSITIONS (crystal) Ca 0.2691972821 0.7499248833 0.4805462342 Ca 0.7308027179 0.2500751167 0.5194537658 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.3967163616 0.7245699334 0.7851296676 O 0.2814988222 0.2106288527 0.0260609380 O 0.0444077056 0.2387934381 0.7191877211 O 0.9555922944 0.7612065619 0.2808122789 O 0.7185011778 0.7893711473 -0.0260609380 O 0.6032836384 0.2754300666 0.2148703324 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.38686, renormalised to 64.00000 total cpu time spent up to now is 20612.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 20759.1 secs total energy = -595.14246762 Ry Harris-Foulkes estimate = -594.90030542 Ry estimated scf accuracy < 0.00912581 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20833.9 secs total energy = -595.14565082 Ry Harris-Foulkes estimate = -595.15273738 Ry estimated scf accuracy < 0.01515758 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.7 total cpu time spent up to now is 20885.5 secs total energy = -595.14759300 Ry Harris-Foulkes estimate = -595.14799550 Ry estimated scf accuracy < 0.00049950 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 4.2 total cpu time spent up to now is 20963.3 secs total energy = -595.14784310 Ry Harris-Foulkes estimate = -595.14798292 Ry estimated scf accuracy < 0.00029031 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21014.5 secs total energy = -595.14788605 Ry Harris-Foulkes estimate = -595.14790049 Ry estimated scf accuracy < 0.00001661 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 21094.0 secs total energy = -595.14789399 Ry Harris-Foulkes estimate = -595.14789668 Ry estimated scf accuracy < 0.00000416 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21152.8 secs total energy = -595.14789495 Ry Harris-Foulkes estimate = -595.14789494 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 4.1 total cpu time spent up to now is 21230.1 secs total energy = -595.14789500 Ry Harris-Foulkes estimate = -595.14789506 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 21281.0 secs total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789503 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.1 total cpu time spent up to now is 21336.0 secs total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789502 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.72E-13, avg # of iterations = 4.0 total cpu time spent up to now is 21417.0 secs total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789502 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.87E-13, avg # of iterations = 2.0 total cpu time spent up to now is 21462.2 secs total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789502 Ry estimated scf accuracy < 4.1E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 21520.4 secs total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789502 Ry estimated scf accuracy < 2.4E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 21555.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.3173 ! total energy = -595.14789502 Ry Harris-Foulkes estimate = -595.14789502 Ry estimated scf accuracy < 1.1E-13 Ry total all-electron energy = -4770.042347 Ry The total energy is the sum of the following terms: one-electron contribution = -46.33354526 Ry hartree contribution = 67.70479891 Ry xc contribution = -81.59240438 Ry ewald contribution = -302.21022084 Ry one-center paw contrib. = -232.71652345 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01361316 0.00903676 0.01367420 atom 2 type 1 force = -0.01361316 -0.00903676 -0.01367420 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.02026385 0.01954740 0.01635546 atom 6 type 3 force = -0.00214367 0.04231523 -0.01264498 atom 7 type 3 force = 0.01353019 0.02758021 0.00784354 atom 8 type 3 force = -0.01353019 -0.02758021 -0.00784354 atom 9 type 3 force = 0.00214367 -0.04231523 0.01264498 atom 10 type 3 force = -0.02026385 -0.01954740 -0.01635546 Total force = 0.094599 Total SCF correction = 0.000002 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -14.00 -0.00003074 0.00024166 -0.00025656 -4.52 35.55 -37.74 0.00024166 -0.00016924 -0.00018088 35.55 -24.90 -26.61 -0.00025656 -0.00018088 -0.00008553 -37.74 -26.61 -12.58 number of scf cycles = 17 number of bfgs steps = 15 enthalpy old = -595.1307329095 Ry enthalpy new = -595.1478950238 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2023551200 bohr new conv_thr = 4.2E-13 Ry new unit-cell volume = 647.07475 a.u.^3 ( 95.88658 Ang^3 ) density = 4.02327 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.307096179 -0.593762382 0.589963937 0.229493155 0.512261682 0.646008018 -0.656265543 -0.473902706 0.904372161 ATOMIC_POSITIONS (crystal) Ca 0.2767571533 0.7525091752 0.4742531767 Ca 0.7232428467 0.2474908248 0.5257468233 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4211436399 0.7355984240 0.7705574467 O 0.2657677105 0.2162617401 0.0271531107 O 0.0264494977 0.2415424256 0.7274551751 O 0.9735505023 0.7584575744 0.2725448249 O 0.7342322895 0.7837382599 -0.0271531107 O 0.5788563601 0.2644015760 0.2294425533 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.76763, renormalised to 64.00000 total cpu time spent up to now is 21575.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 total cpu time spent up to now is 21729.8 secs total energy = -595.15753257 Ry Harris-Foulkes estimate = -595.30437321 Ry estimated scf accuracy < 0.02213375 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 4.1 total cpu time spent up to now is 21800.8 secs total energy = -595.16486762 Ry Harris-Foulkes estimate = -595.17974323 Ry estimated scf accuracy < 0.03424404 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.2 total cpu time spent up to now is 21850.8 secs total energy = -595.16893344 Ry Harris-Foulkes estimate = -595.16976991 Ry estimated scf accuracy < 0.00108979 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 4.1 total cpu time spent up to now is 21924.6 secs total energy = -595.16950945 Ry Harris-Foulkes estimate = -595.16966841 Ry estimated scf accuracy < 0.00032840 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 2.6 total cpu time spent up to now is 21972.8 secs total energy = -595.16953351 Ry Harris-Foulkes estimate = -595.16956422 Ry estimated scf accuracy < 0.00003885 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 4.1 total cpu time spent up to now is 22047.9 secs total energy = -595.16954851 Ry Harris-Foulkes estimate = -595.16955257 Ry estimated scf accuracy < 0.00000587 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 3.6 total cpu time spent up to now is 22113.9 secs total energy = -595.16954998 Ry Harris-Foulkes estimate = -595.16955041 Ry estimated scf accuracy < 0.00000077 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.7 total cpu time spent up to now is 22162.4 secs total energy = -595.16955015 Ry Harris-Foulkes estimate = -595.16955019 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22239.1 secs total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 22293.9 secs total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955018 Ry estimated scf accuracy < 2.4E-09 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.80E-12, avg # of iterations = 3.1 total cpu time spent up to now is 22348.0 secs total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955018 Ry estimated scf accuracy < 8.5E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-13, avg # of iterations = 3.6 total cpu time spent up to now is 22420.0 secs total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955018 Ry estimated scf accuracy < 2.2E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 22456.2 secs total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955018 Ry estimated scf accuracy < 2.3E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 22491.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.2381 ! total energy = -595.16955018 Ry Harris-Foulkes estimate = -595.16955018 Ry estimated scf accuracy < 2.0E-13 Ry total all-electron energy = -4770.064002 Ry The total energy is the sum of the following terms: one-electron contribution = -44.83677796 Ry hartree contribution = 67.04214217 Ry xc contribution = -81.56204494 Ry ewald contribution = -303.10246365 Ry one-center paw contrib. = -232.71040581 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00922704 0.00982273 0.01332189 atom 2 type 1 force = -0.00922704 -0.00982273 -0.01332189 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00307746 0.00352281 0.01188374 atom 6 type 3 force = 0.02376262 0.03875550 0.01101012 atom 7 type 3 force = 0.00585269 0.03840852 0.01701679 atom 8 type 3 force = -0.00585269 -0.03840852 -0.01701679 atom 9 type 3 force = -0.02376262 -0.03875550 -0.01101012 atom 10 type 3 force = 0.00307746 -0.00352281 -0.01188374 Total force = 0.094964 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -35.78 -0.00046889 0.00026902 -0.00021776 -68.98 39.57 -32.03 0.00026902 -0.00001309 -0.00012415 39.57 -1.93 -18.26 -0.00021776 -0.00012415 -0.00024778 -32.03 -18.26 -36.45 number of scf cycles = 18 number of bfgs steps = 16 enthalpy old = -595.1478950238 Ry enthalpy new = -595.1695501823 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1995336328 bohr new conv_thr = 3.9E-13 Ry new unit-cell volume = 638.02774 a.u.^3 ( 94.54595 Ang^3 ) density = 4.08032 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.291847449 -0.581592012 0.596551690 0.235174049 0.503660924 0.637695560 -0.673082164 -0.475318039 0.921009768 ATOMIC_POSITIONS (crystal) Ca 0.2838029168 0.7575603592 0.4690769422 Ca 0.7161970832 0.2424396408 0.5309230578 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4444306459 0.7478130843 0.7585892376 O 0.2477733332 0.2255334347 0.0248895110 O 0.0028381257 0.2521359312 0.7375543697 O 0.9971618743 0.7478640688 0.2624456303 O 0.7522266668 0.7744665653 -0.0248895110 O 0.5555693541 0.2521869157 0.2414107624 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.09264, renormalised to 64.00000 total cpu time spent up to now is 22511.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.6 total cpu time spent up to now is 22673.2 secs total energy = -595.12850260 Ry Harris-Foulkes estimate = -595.70724270 Ry estimated scf accuracy < 0.06245269 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 4.8 total cpu time spent up to now is 22757.8 secs total energy = -595.17601530 Ry Harris-Foulkes estimate = -595.24993301 Ry estimated scf accuracy < 0.20071705 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 3.6 total cpu time spent up to now is 22816.0 secs total energy = -595.18930128 Ry Harris-Foulkes estimate = -595.19658329 Ry estimated scf accuracy < 0.01725675 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22868.5 secs total energy = -595.19181209 Ry Harris-Foulkes estimate = -595.19241542 Ry estimated scf accuracy < 0.00114069 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 4.7 total cpu time spent up to now is 22941.6 secs total energy = -595.19242138 Ry Harris-Foulkes estimate = -595.19256496 Ry estimated scf accuracy < 0.00028965 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22993.2 secs total energy = -595.19246461 Ry Harris-Foulkes estimate = -595.19248261 Ry estimated scf accuracy < 0.00002879 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 4.1 total cpu time spent up to now is 23058.1 secs total energy = -595.19247519 Ry Harris-Foulkes estimate = -595.19247721 Ry estimated scf accuracy < 0.00000374 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 3.5 total cpu time spent up to now is 23124.6 secs total energy = -595.19247591 Ry Harris-Foulkes estimate = -595.19247642 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.4 total cpu time spent up to now is 23176.9 secs total energy = -595.19247602 Ry Harris-Foulkes estimate = -595.19247608 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 total cpu time spent up to now is 23250.0 secs total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 23295.9 secs total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 4.7E-09 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.38E-12, avg # of iterations = 4.0 total cpu time spent up to now is 23354.6 secs total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 4.7E-11 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 total cpu time spent up to now is 23436.0 secs total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 8.0E-12 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 23471.1 secs total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 8.4E-13 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 23506.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.4744 ! total energy = -595.19247606 Ry Harris-Foulkes estimate = -595.19247606 Ry estimated scf accuracy < 4.1E-14 Ry total all-electron energy = -4770.086928 Ry The total energy is the sum of the following terms: one-electron contribution = -41.53602363 Ry hartree contribution = 65.84853454 Ry xc contribution = -81.60663158 Ry ewald contribution = -305.19543107 Ry one-center paw contrib. = -232.70292433 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00181471 0.00283931 0.00847136 atom 2 type 1 force = -0.00181471 -0.00283931 -0.00847136 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.01794993 -0.00761801 0.00804936 atom 6 type 3 force = 0.04793013 0.02143312 0.03565760 atom 7 type 3 force = -0.00590576 0.03639076 0.01782345 atom 8 type 3 force = 0.00590576 -0.03639076 -0.01782345 atom 9 type 3 force = -0.04793013 -0.02143312 -0.03565760 atom 10 type 3 force = 0.01794993 0.00761801 -0.00804936 Total force = 0.111652 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -39.86 -0.00074933 0.00026842 -0.00008010 -110.23 39.49 -11.78 0.00026842 0.00013951 -0.00001539 39.49 20.52 -2.26 -0.00008010 -0.00001539 -0.00020300 -11.78 -2.26 -29.86 number of scf cycles = 19 number of bfgs steps = 17 enthalpy old = -595.1695501823 Ry enthalpy new = -595.1924760594 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.2165874774 bohr new conv_thr = 4.8E-13 Ry new unit-cell volume = 622.10490 a.u.^3 ( 92.18643 Ang^3 ) density = 4.18476 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.262193573 -0.565313320 0.605722458 0.232557645 0.506159369 0.632050081 -0.687909820 -0.483454314 0.938509103 ATOMIC_POSITIONS (crystal) Ca 0.2897400374 0.7634198477 0.4657907343 Ca 0.7102599626 0.2365801523 0.5342092657 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4624457476 0.7603897248 0.7512300511 O 0.2327079776 0.2380584994 0.0194151780 O -0.0241131646 0.2691307029 0.7490342110 O 1.0241131646 0.7308692971 0.2509657890 O 0.7672920224 0.7619415006 -0.0194151780 O 0.5375542524 0.2396102752 0.2487699489 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 62.36215, renormalised to 64.00000 total cpu time spent up to now is 23526.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.4 total cpu time spent up to now is 23690.0 secs total energy = -595.05867012 Ry Harris-Foulkes estimate = -596.08490588 Ry estimated scf accuracy < 0.13022271 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 4.9 total cpu time spent up to now is 23776.5 secs total energy = -595.17757964 Ry Harris-Foulkes estimate = -595.35436909 Ry estimated scf accuracy < 0.49103555 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 4.3 total cpu time spent up to now is 23840.3 secs total energy = -595.21306731 Ry Harris-Foulkes estimate = -595.22711078 Ry estimated scf accuracy < 0.04508294 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23880.8 secs total energy = -595.21100616 Ry Harris-Foulkes estimate = -595.21648543 Ry estimated scf accuracy < 0.01339615 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 3.7 total cpu time spent up to now is 23939.8 secs total energy = -595.21438728 Ry Harris-Foulkes estimate = -595.21455523 Ry estimated scf accuracy < 0.00028033 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 4.1 total cpu time spent up to now is 24019.4 secs total energy = -595.21459933 Ry Harris-Foulkes estimate = -595.21463872 Ry estimated scf accuracy < 0.00009500 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24064.2 secs total energy = -595.21459936 Ry Harris-Foulkes estimate = -595.21461053 Ry estimated scf accuracy < 0.00001389 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 4.3 total cpu time spent up to now is 24145.1 secs total energy = -595.21460499 Ry Harris-Foulkes estimate = -595.21461032 Ry estimated scf accuracy < 0.00001106 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.2 total cpu time spent up to now is 24192.6 secs total energy = -595.21460651 Ry Harris-Foulkes estimate = -595.21460668 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 4.8 total cpu time spent up to now is 24276.3 secs total energy = -595.21460681 Ry Harris-Foulkes estimate = -595.21460685 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24324.4 secs total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-12, avg # of iterations = 5.0 total cpu time spent up to now is 24407.7 secs total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.21E-13, avg # of iterations = 2.0 total cpu time spent up to now is 24449.7 secs total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 5.8E-11 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.1 total cpu time spent up to now is 24519.6 secs total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 4.7E-12 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 24554.7 secs total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 7.7E-13 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 24590.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9248 ! total energy = -595.21460683 Ry Harris-Foulkes estimate = -595.21460683 Ry estimated scf accuracy < 1.8E-13 Ry total all-electron energy = -4770.109059 Ry The total energy is the sum of the following terms: one-electron contribution = -37.21093128 Ry hartree contribution = 64.54668953 Ry xc contribution = -81.78178621 Ry ewald contribution = -308.06927208 Ry one-center paw contrib. = -232.69930679 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01238925 -0.01028865 -0.00378685 atom 2 type 1 force = 0.01238925 0.01028865 0.00378685 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.01218596 -0.01278525 0.00522523 atom 6 type 3 force = 0.05508621 -0.00457510 0.04759791 atom 7 type 3 force = -0.00480174 0.01077862 0.00480990 atom 8 type 3 force = 0.00480174 -0.01077862 -0.00480990 atom 9 type 3 force = -0.05508621 0.00457510 -0.04759791 atom 10 type 3 force = 0.01218596 0.01278525 -0.00522523 Total force = 0.110420 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.75 -0.00045108 0.00014654 0.00008524 -66.36 21.56 12.54 0.00014654 0.00033086 0.00011379 21.56 48.67 16.74 0.00008524 0.00011379 0.00008447 12.54 16.74 12.43 number of scf cycles = 20 number of bfgs steps = 18 enthalpy old = -595.1924760594 Ry enthalpy new = -595.2146068291 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0993440970 bohr new conv_thr = 5.5E-13 Ry new unit-cell volume = 620.52516 a.u.^3 ( 91.95234 Ang^3 ) density = 4.19541 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.249887403 -0.563344751 0.608882940 0.226121518 0.519721662 0.635748220 -0.686123435 -0.492437954 0.938931424 ATOMIC_POSITIONS (crystal) Ca 0.2883701442 0.7628662650 0.4685191279 Ca 0.7116298558 0.2371337350 0.5314808721 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4546395579 0.7603788028 0.7579322735 O 0.2375713410 0.2413609528 0.0161630714 O -0.0212688966 0.2728246058 0.7455001370 O 1.0212688966 0.7271753942 0.2544998630 O 0.7624286590 0.7586390472 -0.0161630714 O 0.5453604421 0.2396211972 0.2420677265 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.83709, renormalised to 64.00000 total cpu time spent up to now is 24610.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.7 total cpu time spent up to now is 24751.8 secs total energy = -595.22255391 Ry Harris-Foulkes estimate = -595.31258664 Ry estimated scf accuracy < 0.00477804 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 4.1 total cpu time spent up to now is 24823.6 secs total energy = -595.22379439 Ry Harris-Foulkes estimate = -595.22649985 Ry estimated scf accuracy < 0.00551936 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 2.9 total cpu time spent up to now is 24875.5 secs total energy = -595.22474429 Ry Harris-Foulkes estimate = -595.22479411 Ry estimated scf accuracy < 0.00008032 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 4.9 total cpu time spent up to now is 24959.4 secs total energy = -595.22483369 Ry Harris-Foulkes estimate = -595.22486423 Ry estimated scf accuracy < 0.00006326 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 3.1 total cpu time spent up to now is 25012.0 secs total energy = -595.22484081 Ry Harris-Foulkes estimate = -595.22484692 Ry estimated scf accuracy < 0.00001031 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 25081.5 secs total energy = -595.22484427 Ry Harris-Foulkes estimate = -595.22484536 Ry estimated scf accuracy < 0.00000167 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 3.7 total cpu time spent up to now is 25146.8 secs total energy = -595.22484477 Ry Harris-Foulkes estimate = -595.22484477 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.2 total cpu time spent up to now is 25207.1 secs total energy = -595.22484501 Ry Harris-Foulkes estimate = -595.22484482 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.74E-11, avg # of iterations = 2.5 total cpu time spent up to now is 25254.9 secs total energy = -595.22484502 Ry Harris-Foulkes estimate = -595.22484502 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.37E-12, avg # of iterations = 4.0 total cpu time spent up to now is 25330.3 secs total energy = -595.22484502 Ry Harris-Foulkes estimate = -595.22484502 Ry estimated scf accuracy < 1.9E-10 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.89E-13, avg # of iterations = 2.2 total cpu time spent up to now is 25381.7 secs total energy = -595.22484502 Ry Harris-Foulkes estimate = -595.22484502 Ry estimated scf accuracy < 1.3E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 25419.3 secs total energy = -595.22484502 Ry Harris-Foulkes estimate = -595.22484502 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 25454.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8612 ! total energy = -595.22484502 Ry Harris-Foulkes estimate = -595.22484502 Ry estimated scf accuracy < 1.6E-13 Ry total all-electron energy = -4770.119297 Ry The total energy is the sum of the following terms: one-electron contribution = -36.84442988 Ry hartree contribution = 64.45437755 Ry xc contribution = -81.80603887 Ry ewald contribution = -308.33094526 Ry one-center paw contrib. = -232.69780857 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01532994 -0.00975415 -0.00479949 atom 2 type 1 force = 0.01532994 0.00975415 0.00479949 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.01224045 -0.00979349 0.01029872 atom 6 type 3 force = 0.03818977 -0.00958581 0.02153839 atom 7 type 3 force = -0.00173123 -0.00131435 0.00298088 atom 8 type 3 force = 0.00173123 0.00131435 -0.00298088 atom 9 type 3 force = -0.03818977 0.00958581 -0.02153839 atom 10 type 3 force = -0.01224045 0.00979349 -0.01029872 Total force = 0.073930 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 2.54 0.00002258 -0.00000665 0.00007775 3.32 -0.98 11.44 -0.00000665 -0.00002630 0.00003957 -0.98 -3.87 5.82 0.00007775 0.00003957 0.00005549 11.44 5.82 8.16 number of scf cycles = 21 number of bfgs steps = 19 enthalpy old = -595.2146068291 Ry enthalpy new = -595.2248450231 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0344067903 bohr new conv_thr = 3.8E-13 Ry new unit-cell volume = 620.27582 a.u.^3 ( 91.91539 Ang^3 ) density = 4.19710 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.248384312 -0.561894222 0.610768544 0.225198425 0.521523342 0.638774557 -0.684638302 -0.492461555 0.938532947 ATOMIC_POSITIONS (crystal) Ca 0.2881763956 0.7615232336 0.4696985097 Ca 0.7118236044 0.2384767664 0.5303014903 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4569102419 0.7612847260 0.7570877017 O 0.2427231412 0.2419397123 0.0137014478 O -0.0234280862 0.2736388907 0.7474203334 O 1.0234280862 0.7263611093 0.2525796666 O 0.7572768588 0.7580602877 -0.0137014478 O 0.5430897581 0.2387152740 0.2429122983 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.97428, renormalised to 64.00000 total cpu time spent up to now is 25474.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.2 total cpu time spent up to now is 25579.1 secs total energy = -595.22795112 Ry Harris-Foulkes estimate = -595.24328121 Ry estimated scf accuracy < 0.00093908 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.1 total cpu time spent up to now is 25636.2 secs total energy = -595.22816022 Ry Harris-Foulkes estimate = -595.22839129 Ry estimated scf accuracy < 0.00037574 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.87E-07, avg # of iterations = 2.7 total cpu time spent up to now is 25686.2 secs total energy = -595.22825767 Ry Harris-Foulkes estimate = -595.22826824 Ry estimated scf accuracy < 0.00001486 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.7 total cpu time spent up to now is 25754.3 secs total energy = -595.22826413 Ry Harris-Foulkes estimate = -595.22826565 Ry estimated scf accuracy < 0.00000300 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-09, avg # of iterations = 3.1 total cpu time spent up to now is 25811.7 secs total energy = -595.22826511 Ry Harris-Foulkes estimate = -595.22826528 Ry estimated scf accuracy < 0.00000082 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25867.2 secs total energy = -595.22826554 Ry Harris-Foulkes estimate = -595.22826536 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 25925.0 secs total energy = -595.22826555 Ry Harris-Foulkes estimate = -595.22826555 Ry estimated scf accuracy < 5.0E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.81E-12, avg # of iterations = 3.5 total cpu time spent up to now is 25996.3 secs total energy = -595.22826555 Ry Harris-Foulkes estimate = -595.22826555 Ry estimated scf accuracy < 6.3E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.91E-13, avg # of iterations = 3.3 total cpu time spent up to now is 26051.0 secs total energy = -595.22826563 Ry Harris-Foulkes estimate = -595.22826555 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 3.0 total cpu time spent up to now is 26109.0 secs total energy = -595.22826563 Ry Harris-Foulkes estimate = -595.22826563 Ry estimated scf accuracy < 7.2E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 26144.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8801 ! total energy = -595.22826563 Ry Harris-Foulkes estimate = -595.22826563 Ry estimated scf accuracy < 3.1E-13 Ry total all-electron energy = -4770.122718 Ry The total energy is the sum of the following terms: one-electron contribution = -36.80825534 Ry hartree contribution = 64.44978569 Ry xc contribution = -81.80997915 Ry ewald contribution = -308.36294097 Ry one-center paw contrib. = -232.69687586 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01492034 -0.00592280 -0.00584201 atom 2 type 1 force = 0.01492034 0.00592280 0.00584201 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.01259476 -0.00363863 0.00594912 atom 6 type 3 force = 0.02638338 -0.00382537 0.00272283 atom 7 type 3 force = 0.00344819 -0.00629412 0.00174739 atom 8 type 3 force = -0.00344819 0.00629412 -0.00174739 atom 9 type 3 force = -0.02638338 0.00382537 -0.00272283 atom 10 type 3 force = -0.01259476 0.00363863 -0.00594912 Total force = 0.050434 Total SCF correction = 0.000002 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.87 0.00008204 -0.00001937 0.00001251 12.07 -2.85 1.84 -0.00001937 -0.00004477 0.00002612 -2.85 -6.59 3.84 0.00001251 0.00002612 0.00000085 1.84 3.84 0.12 number of scf cycles = 22 number of bfgs steps = 20 enthalpy old = -595.2248450231 Ry enthalpy new = -595.2282656255 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0514753184 bohr new conv_thr = 2.6E-13 Ry new unit-cell volume = 621.47104 a.u.^3 ( 92.09251 Ang^3 ) density = 4.18903 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.248297424 -0.560456808 0.610570017 0.224698541 0.523701577 0.640511560 -0.685044113 -0.491905956 0.938456022 ATOMIC_POSITIONS (crystal) Ca 0.2868801959 0.7598244667 0.4720377969 Ca 0.7131198041 0.2401755333 0.5279622031 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4577889052 0.7609488162 0.7569485263 O 0.2498578538 0.2409722623 0.0088223604 O -0.0228083248 0.2737690095 0.7478943601 O 1.0228083248 0.7262309905 0.2521056399 O 0.7501421462 0.7590277377 -0.0088223604 O 0.5422110948 0.2390511838 0.2430514737 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.12307, renormalised to 64.00000 total cpu time spent up to now is 26164.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 26268.6 secs total energy = -595.23050219 Ry Harris-Foulkes estimate = -595.16741572 Ry estimated scf accuracy < 0.00108536 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 3.4 total cpu time spent up to now is 26340.0 secs total energy = -595.23087318 Ry Harris-Foulkes estimate = -595.23156316 Ry estimated scf accuracy < 0.00140245 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.0 total cpu time spent up to now is 26388.9 secs total energy = -595.23108471 Ry Harris-Foulkes estimate = -595.23111092 Ry estimated scf accuracy < 0.00003288 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 4.3 total cpu time spent up to now is 26469.4 secs total energy = -595.23110572 Ry Harris-Foulkes estimate = -595.23111555 Ry estimated scf accuracy < 0.00001899 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 3.4 total cpu time spent up to now is 26520.7 secs total energy = -595.23110849 Ry Harris-Foulkes estimate = -595.23110969 Ry estimated scf accuracy < 0.00000123 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 4.1 total cpu time spent up to now is 26600.8 secs total energy = -595.23110900 Ry Harris-Foulkes estimate = -595.23110929 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.95E-10, avg # of iterations = 3.9 total cpu time spent up to now is 26666.3 secs total energy = -595.23110911 Ry Harris-Foulkes estimate = -595.23110913 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 3.1 total cpu time spent up to now is 26720.0 secs total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.08E-12, avg # of iterations = 3.9 total cpu time spent up to now is 26787.4 secs total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 5.5E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.65E-13, avg # of iterations = 3.1 total cpu time spent up to now is 26843.6 secs total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 6.4E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.3 total cpu time spent up to now is 26907.3 secs total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 26942.4 secs total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 2.2E-12 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 26977.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8488 ! total energy = -595.23110912 Ry Harris-Foulkes estimate = -595.23110912 Ry estimated scf accuracy < 9.5E-14 Ry total all-electron energy = -4770.125561 Ry The total energy is the sum of the following terms: one-electron contribution = -37.13876418 Ry hartree contribution = 64.54349214 Ry xc contribution = -81.79661960 Ry ewald contribution = -308.14324349 Ry one-center paw contrib. = -232.69597397 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01225418 -0.00145559 -0.00670007 atom 2 type 1 force = 0.01225418 0.00145559 0.00670007 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.01200441 -0.00026344 0.00424251 atom 6 type 3 force = 0.01629875 0.00169238 -0.00283225 atom 7 type 3 force = 0.00434027 -0.00688631 0.00214252 atom 8 type 3 force = -0.00434027 0.00688631 -0.00214252 atom 9 type 3 force = -0.01629875 -0.00169238 0.00283225 atom 10 type 3 force = -0.01200441 0.00026344 -0.00424251 Total force = 0.037596 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -3.43 0.00005136 -0.00001503 -0.00001941 7.55 -2.21 -2.86 -0.00001503 -0.00006908 -0.00001015 -2.21 -10.16 -1.49 -0.00001941 -0.00001015 -0.00005227 -2.86 -1.49 -7.69 number of scf cycles = 23 number of bfgs steps = 21 enthalpy old = -595.2282656255 Ry enthalpy new = -595.2311091180 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0772125859 bohr new conv_thr = 1.6E-13 Ry new unit-cell volume = 620.33131 a.u.^3 ( 91.92362 Ang^3 ) density = 4.19672 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.245940895 -0.557213823 0.611053166 0.224520759 0.525122587 0.641323647 -0.686526703 -0.491531906 0.939577685 ATOMIC_POSITIONS (crystal) Ca 0.2852456424 0.7578401745 0.4746994257 Ca 0.7147543576 0.2421598255 0.5253005743 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4629837744 0.7622599665 0.7542509229 O 0.2579081214 0.2411902423 0.0006452687 O -0.0242895082 0.2745709379 0.7498603539 O 1.0242895082 0.7254290621 0.2501396461 O 0.7420918786 0.7588097577 -0.0006452687 O 0.5370162256 0.2377400335 0.2457490771 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.88243, renormalised to 64.00000 total cpu time spent up to now is 26997.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.4 total cpu time spent up to now is 27115.1 secs total energy = -595.23246307 Ry Harris-Foulkes estimate = -595.29345680 Ry estimated scf accuracy < 0.00252831 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 3.3 total cpu time spent up to now is 27180.7 secs total energy = -595.23321274 Ry Harris-Foulkes estimate = -595.23439046 Ry estimated scf accuracy < 0.00229638 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 2.6 total cpu time spent up to now is 27230.9 secs total energy = -595.23363315 Ry Harris-Foulkes estimate = -595.23366572 Ry estimated scf accuracy < 0.00003616 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.65E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27312.7 secs total energy = -595.23366055 Ry Harris-Foulkes estimate = -595.23367596 Ry estimated scf accuracy < 0.00002761 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27365.7 secs total energy = -595.23366619 Ry Harris-Foulkes estimate = -595.23366777 Ry estimated scf accuracy < 0.00000245 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.2 total cpu time spent up to now is 27431.1 secs total energy = -595.23366693 Ry Harris-Foulkes estimate = -595.23366718 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 3.1 total cpu time spent up to now is 27494.2 secs total energy = -595.23366698 Ry Harris-Foulkes estimate = -595.23366700 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 3.3 total cpu time spent up to now is 27553.9 secs total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366700 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 27605.1 secs total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366699 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.08E-13, avg # of iterations = 4.2 total cpu time spent up to now is 27686.5 secs total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366699 Ry estimated scf accuracy < 3.7E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 27735.8 secs total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366699 Ry estimated scf accuracy < 5.4E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 27771.1 secs total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366699 Ry estimated scf accuracy < 4.4E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 27806.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8730 ! total energy = -595.23366699 Ry Harris-Foulkes estimate = -595.23366699 Ry estimated scf accuracy < 5.5E-14 Ry total all-electron energy = -4770.128119 Ry The total energy is the sum of the following terms: one-electron contribution = -36.90240265 Ry hartree contribution = 64.48934693 Ry xc contribution = -81.80815035 Ry ewald contribution = -308.31683499 Ry one-center paw contrib. = -232.69562594 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01068152 0.00297586 -0.00832425 atom 2 type 1 force = 0.01068152 -0.00297586 0.00832425 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00663299 0.00115629 0.00225223 atom 6 type 3 force = 0.00335791 0.00591963 -0.00307624 atom 7 type 3 force = 0.00577120 -0.00914821 0.00157346 atom 8 type 3 force = -0.00577120 0.00914821 -0.00157346 atom 9 type 3 force = -0.00335791 -0.00591963 0.00307624 atom 10 type 3 force = -0.00663299 -0.00115629 -0.00225223 Total force = 0.028910 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.28 0.00005206 -0.00002100 -0.00005780 7.66 -3.09 -8.50 -0.00002100 -0.00002052 -0.00002898 -3.09 -3.02 -4.26 -0.00005780 -0.00002898 -0.00005768 -8.50 -4.26 -8.48 number of scf cycles = 24 number of bfgs steps = 22 enthalpy old = -595.2311091180 Ry enthalpy new = -595.2336669950 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0475878050 bohr new conv_thr = 1.1E-13 Ry new unit-cell volume = 620.83339 a.u.^3 ( 91.99802 Ang^3 ) density = 4.19333 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.246732415 -0.557524431 0.609670514 0.224620045 0.525261921 0.640192969 -0.687315541 -0.491513727 0.939597987 ATOMIC_POSITIONS (crystal) Ca 0.2824598410 0.7562290729 0.4770441880 Ca 0.7175401590 0.2437709271 0.5229558120 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4643394379 0.7619546245 0.7537270018 O 0.2633056060 0.2411072590 -0.0043479325 O -0.0208498825 0.2730192044 0.7489744293 O 1.0208498825 0.7269807956 0.2510255707 O 0.7366943940 0.7588927410 0.0043479325 O 0.5356605621 0.2380453755 0.2462729982 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.05175, renormalised to 64.00000 total cpu time spent up to now is 27826.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.3 total cpu time spent up to now is 27932.3 secs total energy = -595.23443972 Ry Harris-Foulkes estimate = -595.20637675 Ry estimated scf accuracy < 0.00089762 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.1 total cpu time spent up to now is 27988.2 secs total energy = -595.23459389 Ry Harris-Foulkes estimate = -595.23481482 Ry estimated scf accuracy < 0.00032650 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 3.6 total cpu time spent up to now is 28044.9 secs total energy = -595.23469001 Ry Harris-Foulkes estimate = -595.23471192 Ry estimated scf accuracy < 0.00003593 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.61E-08, avg # of iterations = 3.2 total cpu time spent up to now is 28099.2 secs total energy = -595.23469863 Ry Harris-Foulkes estimate = -595.23469978 Ry estimated scf accuracy < 0.00000150 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28174.4 secs total energy = -595.23469956 Ry Harris-Foulkes estimate = -595.23469969 Ry estimated scf accuracy < 0.00000082 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.1 total cpu time spent up to now is 28227.5 secs total energy = -595.23469975 Ry Harris-Foulkes estimate = -595.23469978 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 3.5 total cpu time spent up to now is 28297.1 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469977 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 28351.8 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 28410.2 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 9.6E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-13, avg # of iterations = 3.3 total cpu time spent up to now is 28466.6 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 1.8E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 total cpu time spent up to now is 28502.0 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 2.7E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 28539.8 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 4.8E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 28574.9 secs total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 2.3E-13 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 28610.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8446 ! total energy = -595.23469964 Ry Harris-Foulkes estimate = -595.23469964 Ry estimated scf accuracy < 4.2E-14 Ry total all-electron energy = -4770.129152 Ry The total energy is the sum of the following terms: one-electron contribution = -36.95977998 Ry hartree contribution = 64.49168866 Ry xc contribution = -81.79619106 Ry ewald contribution = -308.27486542 Ry one-center paw contrib. = -232.69555182 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00821019 0.00487854 -0.00742286 atom 2 type 1 force = 0.00821019 -0.00487854 0.00742286 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00247482 0.00100656 0.00253550 atom 6 type 3 force = -0.00359416 0.00734394 -0.00028920 atom 7 type 3 force = 0.00083255 -0.00466235 0.00193834 atom 8 type 3 force = -0.00083255 0.00466235 -0.00193834 atom 9 type 3 force = 0.00359416 -0.00734394 0.00028920 atom 10 type 3 force = -0.00247482 -0.00100656 -0.00253550 Total force = 0.022494 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.96 -0.00001378 0.00001562 -0.00006100 -2.03 2.30 -8.97 0.00001562 -0.00003870 -0.00003847 2.30 -5.69 -5.66 -0.00006100 -0.00003847 -0.00004873 -8.97 -5.66 -7.17 number of scf cycles = 25 number of bfgs steps = 23 enthalpy old = -595.2336669950 Ry enthalpy new = -595.2346996371 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0302428130 bohr new conv_thr = 8.2E-14 Ry new unit-cell volume = 619.22842 a.u.^3 ( 91.76018 Ang^3 ) density = 4.20420 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.244411320 -0.556437580 0.609531474 0.224520846 0.524725885 0.638292744 -0.689600526 -0.492179028 0.941727553 ATOMIC_POSITIONS (crystal) Ca 0.2803202105 0.7557250977 0.4781877609 Ca 0.7196797895 0.2442749023 0.5218122391 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4675147213 0.7631750897 0.7523766395 O 0.2639214588 0.2429575733 -0.0069615726 O -0.0207232885 0.2727192779 0.7497679020 O 1.0207232885 0.7272807221 0.2502320980 O 0.7360785412 0.7570424267 0.0069615726 O 0.5324852787 0.2368249103 0.2476233605 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.83414, renormalised to 64.00000 total cpu time spent up to now is 28630.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 28731.3 secs total energy = -595.23437597 Ry Harris-Foulkes estimate = -595.32107047 Ry estimated scf accuracy < 0.00099279 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.5 total cpu time spent up to now is 28815.0 secs total energy = -595.23519786 Ry Harris-Foulkes estimate = -595.23630325 Ry estimated scf accuracy < 0.00283649 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.9 total cpu time spent up to now is 28868.3 secs total energy = -595.23534069 Ry Harris-Foulkes estimate = -595.23547854 Ry estimated scf accuracy < 0.00029031 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 4.0 total cpu time spent up to now is 28928.4 secs total energy = -595.23541261 Ry Harris-Foulkes estimate = -595.23541829 Ry estimated scf accuracy < 0.00000867 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.9 total cpu time spent up to now is 29001.9 secs total energy = -595.23541577 Ry Harris-Foulkes estimate = -595.23541751 Ry estimated scf accuracy < 0.00000360 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29056.2 secs total energy = -595.23541660 Ry Harris-Foulkes estimate = -595.23541684 Ry estimated scf accuracy < 0.00000071 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 29110.7 secs total energy = -595.23541678 Ry Harris-Foulkes estimate = -595.23541680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 3.4 total cpu time spent up to now is 29164.7 secs total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-12, avg # of iterations = 3.8 total cpu time spent up to now is 29225.7 secs total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 3.3E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.19E-13, avg # of iterations = 4.0 total cpu time spent up to now is 29288.3 secs total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 5.1E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.9 total cpu time spent up to now is 29341.0 secs total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 1.7E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 29376.2 secs total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 29411.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8761 ! total energy = -595.23541679 Ry Harris-Foulkes estimate = -595.23541679 Ry estimated scf accuracy < 4.4E-15 Ry total all-electron energy = -4770.129869 Ry The total energy is the sum of the following terms: one-electron contribution = -36.48723605 Ry hartree contribution = 64.34506559 Ry xc contribution = -81.81292407 Ry ewald contribution = -308.58433078 Ry one-center paw contrib. = -232.69599147 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00816980 0.00361308 -0.00714546 atom 2 type 1 force = 0.00816980 -0.00361308 0.00714546 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00032891 -0.00054607 0.00252874 atom 6 type 3 force = -0.00681786 0.00460650 0.00164838 atom 7 type 3 force = 0.00045846 -0.00438899 0.00033612 atom 8 type 3 force = -0.00045846 0.00438899 -0.00033612 atom 9 type 3 force = 0.00681786 -0.00460650 -0.00164838 atom 10 type 3 force = -0.00032891 0.00054607 -0.00252874 Total force = 0.021338 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.06 -0.00001030 0.00001913 -0.00003836 -1.52 2.81 -5.64 0.00001913 0.00000974 -0.00001946 2.81 1.43 -2.86 -0.00003836 -0.00001946 -0.00000063 -5.64 -2.86 -0.09 number of scf cycles = 26 number of bfgs steps = 24 enthalpy old = -595.2346996371 Ry enthalpy new = -595.2354167869 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0277674688 bohr new conv_thr = 7.2E-14 Ry new unit-cell volume = 617.66810 a.u.^3 ( 91.52897 Ang^3 ) density = 4.21482 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.241853803 -0.556329224 0.609370117 0.224449301 0.523875672 0.635413517 -0.692153158 -0.493816646 0.944312558 ATOMIC_POSITIONS (crystal) Ca 0.2763497990 0.7550485090 0.4796856574 Ca 0.7236502010 0.2449514910 0.5203143426 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4704847440 0.7645814029 0.7516545076 O 0.2624212626 0.2459502555 -0.0077164844 O -0.0182034653 0.2706825114 0.7495526556 O 1.0182034653 0.7293174886 0.2504473444 O 0.7375787374 0.7540497445 0.0077164844 O 0.5295152560 0.2354185971 0.2483454924 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.83835, renormalised to 64.00000 total cpu time spent up to now is 29431.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.5 total cpu time spent up to now is 29540.9 secs total energy = -595.23532886 Ry Harris-Foulkes estimate = -595.31955748 Ry estimated scf accuracy < 0.00102831 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 4.3 total cpu time spent up to now is 29623.9 secs total energy = -595.23608830 Ry Harris-Foulkes estimate = -595.23715677 Ry estimated scf accuracy < 0.00269635 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.6 total cpu time spent up to now is 29675.5 secs total energy = -595.23623384 Ry Harris-Foulkes estimate = -595.23636439 Ry estimated scf accuracy < 0.00025629 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 4.0 total cpu time spent up to now is 29738.4 secs total energy = -595.23630450 Ry Harris-Foulkes estimate = -595.23631246 Ry estimated scf accuracy < 0.00001103 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.6 total cpu time spent up to now is 29805.1 secs total energy = -595.23630778 Ry Harris-Foulkes estimate = -595.23630925 Ry estimated scf accuracy < 0.00000292 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 29861.5 secs total energy = -595.23630876 Ry Harris-Foulkes estimate = -595.23630883 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 3.2 total cpu time spent up to now is 29918.3 secs total energy = -595.23630899 Ry Harris-Foulkes estimate = -595.23630897 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 2.6 total cpu time spent up to now is 29966.9 secs total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630901 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 4.0 total cpu time spent up to now is 30031.2 secs total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630900 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 3.2 total cpu time spent up to now is 30086.9 secs total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630900 Ry estimated scf accuracy < 8.1E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-13, avg # of iterations = 4.0 total cpu time spent up to now is 30161.5 secs total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630900 Ry estimated scf accuracy < 2.3E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 30196.6 secs total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630900 Ry estimated scf accuracy < 1.0E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 30231.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.8997 ! total energy = -595.23630900 Ry Harris-Foulkes estimate = -595.23630900 Ry estimated scf accuracy < 8.7E-15 Ry total all-electron energy = -4770.130761 Ry The total energy is the sum of the following terms: one-electron contribution = -35.88039484 Ry hartree contribution = 64.12752313 Ry xc contribution = -81.82530100 Ry ewald contribution = -308.96156573 Ry one-center paw contrib. = -232.69657057 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00789117 0.00013989 -0.00501456 atom 2 type 1 force = 0.00789117 -0.00013989 0.00501456 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00142967 -0.00303341 0.00257880 atom 6 type 3 force = -0.00809231 0.00021934 0.00108034 atom 7 type 3 force = -0.00212582 -0.00141282 -0.00116916 atom 8 type 3 force = 0.00212582 0.00141282 0.00116916 atom 9 type 3 force = 0.00809231 -0.00021934 -0.00108034 atom 10 type 3 force = 0.00142967 0.00303341 -0.00257880 Total force = 0.018969 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 3.68 -0.00001638 0.00003727 -0.00000347 -2.41 5.48 -0.51 0.00003727 0.00003488 0.00001294 5.48 5.13 1.90 -0.00000347 0.00001294 0.00005650 -0.51 1.90 8.31 number of scf cycles = 27 number of bfgs steps = 25 enthalpy old = -595.2354167869 Ry enthalpy new = -595.2363090021 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0257448059 bohr new conv_thr = 8.1E-14 Ry new unit-cell volume = 616.71592 a.u.^3 ( 91.38787 Ang^3 ) density = 4.22133 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.238485686 -0.555283195 0.610032871 0.224226329 0.524357296 0.633900603 -0.694950631 -0.495651606 0.947248449 ATOMIC_POSITIONS (crystal) Ca 0.2726258602 0.7543616712 0.4812412704 Ca 0.7273741398 0.2456383288 0.5187587296 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4728152694 0.7659585962 0.7516330532 O 0.2596382205 0.2485536333 -0.0066919652 O -0.0163242720 0.2688175888 0.7494790623 O 1.0163242720 0.7311824112 0.2505209377 O 0.7403617795 0.7514463667 0.0066919652 O 0.5271847306 0.2340414038 0.2483669468 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.90120, renormalised to 64.00000 total cpu time spent up to now is 30252.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 30357.1 secs total energy = -595.23656003 Ry Harris-Foulkes estimate = -595.28778389 Ry estimated scf accuracy < 0.00063928 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 4.1 total cpu time spent up to now is 30435.3 secs total energy = -595.23683590 Ry Harris-Foulkes estimate = -595.23733282 Ry estimated scf accuracy < 0.00113241 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 2.9 total cpu time spent up to now is 30488.3 secs total energy = -595.23695776 Ry Harris-Foulkes estimate = -595.23698815 Ry estimated scf accuracy < 0.00005164 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 4.0 total cpu time spent up to now is 30559.2 secs total energy = -595.23697968 Ry Harris-Foulkes estimate = -595.23698337 Ry estimated scf accuracy < 0.00000602 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 3.4 total cpu time spent up to now is 30619.7 secs total energy = -595.23698066 Ry Harris-Foulkes estimate = -595.23698162 Ry estimated scf accuracy < 0.00000170 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 3.1 total cpu time spent up to now is 30675.8 secs total energy = -595.23698113 Ry Harris-Foulkes estimate = -595.23698125 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 30733.7 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 5.1E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.95E-12, avg # of iterations = 3.9 total cpu time spent up to now is 30803.5 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 30857.5 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 3.0 total cpu time spent up to now is 30913.0 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 9.6E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.1 total cpu time spent up to now is 30952.2 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 30987.5 secs total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 2.0E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 31022.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9221 ! total energy = -595.23698119 Ry Harris-Foulkes estimate = -595.23698119 Ry estimated scf accuracy < 6.4E-14 Ry total all-electron energy = -4770.131433 Ry The total energy is the sum of the following terms: one-electron contribution = -35.43342949 Ry hartree contribution = 63.95261014 Ry xc contribution = -81.83221479 Ry ewald contribution = -309.22702270 Ry one-center paw contrib. = -232.69692434 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00756357 -0.00267015 -0.00304856 atom 2 type 1 force = 0.00756357 0.00267015 0.00304856 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00067572 -0.00536314 0.00212426 atom 6 type 3 force = -0.00731879 -0.00287102 -0.00142475 atom 7 type 3 force = -0.00241759 0.00021058 -0.00187715 atom 8 type 3 force = 0.00241759 -0.00021058 0.00187715 atom 9 type 3 force = 0.00731879 0.00287102 0.00142475 atom 10 type 3 force = 0.00067572 0.00536314 -0.00212426 Total force = 0.019006 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 5.50 -0.00001126 0.00003488 0.00002513 -1.66 5.13 3.70 0.00003488 0.00004950 0.00002887 5.13 7.28 4.25 0.00002513 0.00002887 0.00007388 3.70 4.25 10.87 number of scf cycles = 28 number of bfgs steps = 26 enthalpy old = -595.2363090021 Ry enthalpy new = -595.2369811892 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0329232365 bohr new conv_thr = 6.7E-14 Ry new unit-cell volume = 616.24884 a.u.^3 ( 91.31866 Ang^3 ) density = 4.22453 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.234179012 -0.553344522 0.611618509 0.223995319 0.526114607 0.633505172 -0.698038063 -0.498016037 0.950598848 ATOMIC_POSITIONS (crystal) Ca 0.2680012730 0.7530521959 0.4837650076 Ca 0.7319987270 0.2469478041 0.5162349924 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4756444019 0.7674008141 0.7519095922 O 0.2563398224 0.2508291660 -0.0048127178 O -0.0141702329 0.2664244672 0.7493380996 O 1.0141702329 0.7335755328 0.2506619004 O 0.7436601776 0.7491708340 0.0048127178 O 0.5243555981 0.2325991859 0.2480904078 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.95150, renormalised to 64.00000 total cpu time spent up to now is 31042.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 total cpu time spent up to now is 31154.5 secs total energy = -595.23747902 Ry Harris-Foulkes estimate = -595.26377386 Ry estimated scf accuracy < 0.00067506 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.3 total cpu time spent up to now is 31214.7 secs total energy = -595.23758547 Ry Harris-Foulkes estimate = -595.23779716 Ry estimated scf accuracy < 0.00034425 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.38E-07, avg # of iterations = 3.4 total cpu time spent up to now is 31270.3 secs total energy = -595.23766995 Ry Harris-Foulkes estimate = -595.23768484 Ry estimated scf accuracy < 0.00001909 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.4 total cpu time spent up to now is 31332.4 secs total energy = -595.23767565 Ry Harris-Foulkes estimate = -595.23767786 Ry estimated scf accuracy < 0.00000244 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 3.4 total cpu time spent up to now is 31391.8 secs total energy = -595.23767659 Ry Harris-Foulkes estimate = -595.23767682 Ry estimated scf accuracy < 0.00000105 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31444.1 secs total energy = -595.23767698 Ry Harris-Foulkes estimate = -595.23767687 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 3.8 total cpu time spent up to now is 31510.2 secs total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-12, avg # of iterations = 3.4 total cpu time spent up to now is 31573.1 secs total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.94E-13, avg # of iterations = 3.2 total cpu time spent up to now is 31632.2 secs total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.17E-13, avg # of iterations = 3.0 total cpu time spent up to now is 31685.1 secs total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 9.7E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 31721.0 secs total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 4.1E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 31756.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9434 ! total energy = -595.23767700 Ry Harris-Foulkes estimate = -595.23767700 Ry estimated scf accuracy < 1.9E-14 Ry total all-electron energy = -4770.132129 Ry The total energy is the sum of the following terms: one-electron contribution = -35.06791245 Ry hartree contribution = 63.78935389 Ry xc contribution = -81.83150303 Ry ewald contribution = -309.43054948 Ry one-center paw contrib. = -232.69706593 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00665139 -0.00402023 -0.00070767 atom 2 type 1 force = 0.00665139 0.00402023 0.00070767 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00080043 -0.00781629 0.00075420 atom 6 type 3 force = -0.00562113 -0.00414343 -0.00421952 atom 7 type 3 force = -0.00189320 0.00187102 -0.00149396 atom 8 type 3 force = 0.00189320 -0.00187102 0.00149396 atom 9 type 3 force = 0.00562113 0.00414343 0.00421952 atom 10 type 3 force = -0.00080043 0.00781629 -0.00075420 Total force = 0.019955 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 4.65 -0.00000475 0.00002006 0.00003839 -0.70 2.95 5.65 0.00002006 0.00004846 0.00002842 2.95 7.13 4.18 0.00003839 0.00002842 0.00005111 5.65 4.18 7.52 number of scf cycles = 29 number of bfgs steps = 27 enthalpy old = -595.2369811892 Ry enthalpy new = -595.2376770031 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0385298722 bohr new conv_thr = 7.0E-14 Ry new unit-cell volume = 616.25630 a.u.^3 ( 91.31976 Ang^3 ) density = 4.22448 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.230037577 -0.550936043 0.613527941 0.223777609 0.528512248 0.634043482 -0.700906590 -0.500234232 0.953672428 ATOMIC_POSITIONS (crystal) Ca 0.2631198492 0.7513366129 0.4872625908 Ca 0.7368801508 0.2486633871 0.5127374092 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4788480962 0.7682348581 0.7521166767 O 0.2535985917 0.2519407914 -0.0028991147 O -0.0125002216 0.2642946371 0.7494537122 O 1.0125002216 0.7357053629 0.2505462878 O 0.7464014083 0.7480592086 0.0028991147 O 0.5211519038 0.2317651419 0.2478833233 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.00077, renormalised to 64.00000 total cpu time spent up to now is 31776.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.1 total cpu time spent up to now is 31888.6 secs total energy = -595.23820325 Ry Harris-Foulkes estimate = -595.24142684 Ry estimated scf accuracy < 0.00056333 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 2.4 total cpu time spent up to now is 31937.9 secs total energy = -595.23828385 Ry Harris-Foulkes estimate = -595.23832142 Ry estimated scf accuracy < 0.00002998 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 3.5 total cpu time spent up to now is 32006.8 secs total energy = -595.23829209 Ry Harris-Foulkes estimate = -595.23829885 Ry estimated scf accuracy < 0.00000767 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.9 total cpu time spent up to now is 32067.4 secs total energy = -595.23829370 Ry Harris-Foulkes estimate = -595.23829526 Ry estimated scf accuracy < 0.00000241 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 3.1 total cpu time spent up to now is 32121.5 secs total energy = -595.23829411 Ry Harris-Foulkes estimate = -595.23829444 Ry estimated scf accuracy < 0.00000032 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 3.5 total cpu time spent up to now is 32178.2 secs total energy = -595.23829427 Ry Harris-Foulkes estimate = -595.23829421 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 3.4 total cpu time spent up to now is 32239.4 secs total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829428 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-12, avg # of iterations = 3.8 total cpu time spent up to now is 32314.7 secs total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829435 Ry estimated scf accuracy < 2.3E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.65E-13, avg # of iterations = 3.9 total cpu time spent up to now is 32375.3 secs total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829435 Ry estimated scf accuracy < 3.8E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.9 total cpu time spent up to now is 32427.0 secs total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829435 Ry estimated scf accuracy < 5.7E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 32462.1 secs total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829435 Ry estimated scf accuracy < 2.0E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 32497.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9611 ! total energy = -595.23829435 Ry Harris-Foulkes estimate = -595.23829435 Ry estimated scf accuracy < 1.3E-14 Ry total all-electron energy = -4770.132747 Ry The total energy is the sum of the following terms: one-electron contribution = -34.84501439 Ry hartree contribution = 63.67064149 Ry xc contribution = -81.82494947 Ry ewald contribution = -309.54201200 Ry one-center paw contrib. = -232.69695999 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00503038 -0.00307065 0.00114533 atom 2 type 1 force = 0.00503038 0.00307065 -0.00114533 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00220963 -0.00930280 -0.00107523 atom 6 type 3 force = -0.00352845 -0.00324392 -0.00507560 atom 7 type 3 force = -0.00047797 0.00305655 -0.00046760 atom 8 type 3 force = 0.00047797 -0.00305655 0.00046760 atom 9 type 3 force = 0.00352845 0.00324392 0.00507560 atom 10 type 3 force = -0.00220963 0.00930280 0.00107523 Total force = 0.019347 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.81 -0.00000360 0.00000088 0.00003820 -0.53 0.13 5.62 0.00000088 0.00004000 0.00001179 0.13 5.88 1.73 0.00003820 0.00001179 0.00000041 5.62 1.73 0.06 number of scf cycles = 30 number of bfgs steps = 28 enthalpy old = -595.2376770031 Ry enthalpy new = -595.2382943498 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0407131230 bohr new conv_thr = 6.2E-14 Ry new unit-cell volume = 616.39286 a.u.^3 ( 91.34000 Ang^3 ) density = 4.22354 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.227266179 -0.549038925 0.615164982 0.223781832 0.530515026 0.634814828 -0.702584034 -0.502009940 0.955443276 ATOMIC_POSITIONS (crystal) Ca 0.2585284583 0.7497295906 0.4913116968 Ca 0.7414715417 0.2502704094 0.5086883032 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4820715452 0.7679867312 0.7519488700 O 0.2517177374 0.2517700029 -0.0012689181 O -0.0115285310 0.2629021562 0.7497134681 O 1.0115285310 0.7370978438 0.2502865319 O 0.7482822626 0.7482299971 0.0012689181 O 0.5179284548 0.2320132688 0.2480511300 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.01418, renormalised to 64.00000 total cpu time spent up to now is 32517.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 total cpu time spent up to now is 32626.5 secs total energy = -595.23875140 Ry Harris-Foulkes estimate = -595.23638808 Ry estimated scf accuracy < 0.00041797 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 2.6 total cpu time spent up to now is 32678.7 secs total energy = -595.23881316 Ry Harris-Foulkes estimate = -595.23885500 Ry estimated scf accuracy < 0.00002974 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 3.8 total cpu time spent up to now is 32746.1 secs total energy = -595.23882128 Ry Harris-Foulkes estimate = -595.23882855 Ry estimated scf accuracy < 0.00000851 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.4 total cpu time spent up to now is 32802.3 secs total energy = -595.23882285 Ry Harris-Foulkes estimate = -595.23882398 Ry estimated scf accuracy < 0.00000098 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.3 total cpu time spent up to now is 32861.3 secs total energy = -595.23882315 Ry Harris-Foulkes estimate = -595.23882325 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32915.5 secs total energy = -595.23882328 Ry Harris-Foulkes estimate = -595.23882323 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 3.3 total cpu time spent up to now is 32977.7 secs total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 9.9E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 3.4 total cpu time spent up to now is 33042.2 secs total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-13, avg # of iterations = 3.3 total cpu time spent up to now is 33101.9 secs total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 33142.4 secs total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 3.1E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 33177.7 secs total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 1.7E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 33212.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9736 ! total energy = -595.23882329 Ry Harris-Foulkes estimate = -595.23882329 Ry estimated scf accuracy < 2.2E-14 Ry total all-electron energy = -4770.133276 Ry The total energy is the sum of the following terms: one-electron contribution = -34.69779042 Ry hartree contribution = 63.58520353 Ry xc contribution = -81.81672180 Ry ewald contribution = -309.61279823 Ry one-center paw contrib. = -232.69671637 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00312277 -0.00068897 0.00216088 atom 2 type 1 force = 0.00312277 0.00068897 -0.00216088 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00236191 -0.00898260 -0.00266082 atom 6 type 3 force = -0.00138249 -0.00106605 -0.00373867 atom 7 type 3 force = 0.00060736 0.00348059 0.00049964 atom 8 type 3 force = -0.00060736 -0.00348059 -0.00049964 atom 9 type 3 force = 0.00138249 0.00106605 0.00373867 atom 10 type 3 force = -0.00236191 0.00898260 0.00266082 Total force = 0.016613 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.51 -0.00000584 -0.00001104 0.00002471 -0.86 -1.62 3.64 -0.00001104 0.00002458 -0.00000831 -1.62 3.62 -1.22 0.00002471 -0.00000831 -0.00004959 3.64 -1.22 -7.29 number of scf cycles = 31 number of bfgs steps = 29 enthalpy old = -595.2382943498 Ry enthalpy new = -595.2388232896 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0427741529 bohr new conv_thr = 5.3E-14 Ry new unit-cell volume = 616.33449 a.u.^3 ( 91.33135 Ang^3 ) density = 4.22394 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226067669 -0.547958162 0.616042904 0.224071837 0.531714017 0.635069659 -0.703105935 -0.503367135 0.955770616 ATOMIC_POSITIONS (crystal) Ca 0.2541455424 0.7486403472 0.4957775345 Ca 0.7458544576 0.2513596528 0.5042224655 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4849952257 0.7664582918 0.7514226048 O 0.2505760247 0.2506754922 -0.0000331517 O -0.0112050349 0.2624831942 0.7500418070 O 1.0112050349 0.7375168058 0.2499581930 O 0.7494239753 0.7493245078 0.0000331517 O 0.5150047743 0.2335417082 0.2485773952 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.99394, renormalised to 64.00000 total cpu time spent up to now is 33233.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.6 total cpu time spent up to now is 33339.5 secs total energy = -595.23924845 Ry Harris-Foulkes estimate = -595.24768128 Ry estimated scf accuracy < 0.00035214 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 2.8 total cpu time spent up to now is 33391.6 secs total energy = -595.23929664 Ry Harris-Foulkes estimate = -595.23933475 Ry estimated scf accuracy < 0.00002314 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 3.7 total cpu time spent up to now is 33458.0 secs total energy = -595.23930256 Ry Harris-Foulkes estimate = -595.23930891 Ry estimated scf accuracy < 0.00000605 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33510.8 secs total energy = -595.23930353 Ry Harris-Foulkes estimate = -595.23930453 Ry estimated scf accuracy < 0.00000074 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 33576.6 secs total energy = -595.23930345 Ry Harris-Foulkes estimate = -595.23930390 Ry estimated scf accuracy < 0.00000026 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.6 total cpu time spent up to now is 33626.4 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 8.0E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 4.0 total cpu time spent up to now is 33707.0 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 2.2 total cpu time spent up to now is 33754.0 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.33E-13, avg # of iterations = 3.6 total cpu time spent up to now is 33816.0 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 3.4E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.3 total cpu time spent up to now is 33862.1 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 7.0E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 33897.4 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 33932.6 secs total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 2.1E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 33967.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9828 ! total energy = -595.23930350 Ry Harris-Foulkes estimate = -595.23930350 Ry estimated scf accuracy < 1.1E-14 Ry total all-electron energy = -4770.133756 Ry The total energy is the sum of the following terms: one-electron contribution = -34.55395635 Ry hartree contribution = 63.51524741 Ry xc contribution = -81.81177437 Ry ewald contribution = -309.69229998 Ry one-center paw contrib. = -232.69652020 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00114424 0.00184403 0.00216543 atom 2 type 1 force = 0.00114424 -0.00184403 -0.00216543 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00147794 -0.00674213 -0.00319131 atom 6 type 3 force = 0.00047728 0.00101997 -0.00108378 atom 7 type 3 force = 0.00085830 0.00272610 0.00064569 atom 8 type 3 force = -0.00085830 -0.00272610 -0.00064569 atom 9 type 3 force = -0.00047728 -0.00101997 0.00108378 atom 10 type 3 force = -0.00147794 0.00674213 0.00319131 Total force = 0.012510 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -3.59 -0.00000821 -0.00001222 0.00000797 -1.21 -1.80 1.17 -0.00001222 0.00000853 -0.00002337 -1.80 1.25 -3.44 0.00000797 -0.00002337 -0.00007355 1.17 -3.44 -10.82 number of scf cycles = 32 number of bfgs steps = 30 enthalpy old = -595.2388232896 Ry enthalpy new = -595.2393035018 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0352054196 bohr new conv_thr = 4.8E-14 Ry new unit-cell volume = 615.83228 a.u.^3 ( 91.25693 Ang^3 ) density = 4.22738 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226370589 -0.547954266 0.615969445 0.224663995 0.531733558 0.634323394 -0.702591896 -0.504299299 0.954817538 ATOMIC_POSITIONS (crystal) Ca 0.2506777902 0.7484766150 0.4995082433 Ca 0.7493222098 0.2515233850 0.5004917567 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4869885732 0.7642442955 0.7507201922 O 0.2501062783 0.2495044620 0.0005746460 O -0.0112879093 0.2628524359 0.7502190369 O 1.0112879093 0.7371475641 0.2497809631 O 0.7498937217 0.7504955380 -0.0005746460 O 0.5130114268 0.2357557045 0.2492798078 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.94782, renormalised to 64.00000 total cpu time spent up to now is 33988.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.4 total cpu time spent up to now is 34088.6 secs total energy = -595.23949772 Ry Harris-Foulkes estimate = -595.26877559 Ry estimated scf accuracy < 0.00029526 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 3.4 total cpu time spent up to now is 34161.7 secs total energy = -595.23958029 Ry Harris-Foulkes estimate = -595.23973484 Ry estimated scf accuracy < 0.00028054 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.1 total cpu time spent up to now is 34211.1 secs total energy = -595.23962642 Ry Harris-Foulkes estimate = -595.23963517 Ry estimated scf accuracy < 0.00000440 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.87E-09, avg # of iterations = 4.4 total cpu time spent up to now is 34293.3 secs total energy = -595.23962907 Ry Harris-Foulkes estimate = -595.23963073 Ry estimated scf accuracy < 0.00000157 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 3.4 total cpu time spent up to now is 34349.6 secs total energy = -595.23962923 Ry Harris-Foulkes estimate = -595.23962966 Ry estimated scf accuracy < 0.00000052 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34407.3 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962940 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 3.5 total cpu time spent up to now is 34463.9 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962937 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.57E-12, avg # of iterations = 3.8 total cpu time spent up to now is 34535.0 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.72E-12, avg # of iterations = 3.0 total cpu time spent up to now is 34587.9 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-13, avg # of iterations = 3.1 total cpu time spent up to now is 34644.3 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 9.2E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34679.5 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 4.4E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34715.0 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 6.4E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34750.2 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 9.2E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34785.4 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 6.2E-14 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34820.7 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 8.5E-14 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34855.8 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 9.9E-14 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34890.9 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 2.3E-13 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34926.1 secs total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 5.5E-14 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 34961.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9913 ! total energy = -595.23962936 Ry Harris-Foulkes estimate = -595.23962936 Ry estimated scf accuracy < 1.9E-14 Ry total all-electron energy = -4770.134082 Ry The total energy is the sum of the following terms: one-electron contribution = -34.36019222 Ry hartree contribution = 63.44815653 Ry xc contribution = -81.81404275 Ry ewald contribution = -309.81699342 Ry one-center paw contrib. = -232.69655750 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00035042 0.00291800 0.00131019 atom 2 type 1 force = -0.00035042 -0.00291800 -0.00131019 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00002262 -0.00362682 -0.00233807 atom 6 type 3 force = 0.00137849 0.00169616 0.00110464 atom 7 type 3 force = -0.00014204 0.00104226 -0.00024820 atom 8 type 3 force = 0.00014204 -0.00104226 0.00024820 atom 9 type 3 force = -0.00137849 -0.00169616 -0.00110464 atom 10 type 3 force = 0.00002262 0.00362682 0.00233807 Total force = 0.008502 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -3.02 -0.00000623 -0.00000301 -0.00000433 -0.92 -0.44 -0.64 -0.00000301 0.00000031 -0.00002454 -0.44 0.04 -3.61 -0.00000433 -0.00002454 -0.00005568 -0.64 -3.61 -8.19 number of scf cycles = 33 number of bfgs steps = 31 enthalpy old = -595.2393035018 Ry enthalpy new = -595.2396293645 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0158091861 bohr new conv_thr = 3.3E-14 Ry new unit-cell volume = 615.20094 a.u.^3 ( 91.16337 Ang^3 ) density = 4.23172 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226985960 -0.548461548 0.615495577 0.225211565 0.531114248 0.633108280 -0.702084122 -0.504860293 0.953932199 ATOMIC_POSITIONS (crystal) Ca 0.2490105652 0.7489638105 0.5011143016 Ca 0.7509894348 0.2510361895 0.4988856984 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4876884804 0.7628321997 0.7503105799 O 0.2500332188 0.2491785321 0.0005863048 O -0.0113800028 0.2631980635 0.7501953503 O 1.0113800028 0.7368019365 0.2498046497 O 0.7499667812 0.7508214679 -0.0005863048 O 0.5123115196 0.2371678003 0.2496894201 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.93433, renormalised to 64.00000 total cpu time spent up to now is 34982.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 35074.9 secs total energy = -595.23959808 Ry Harris-Foulkes estimate = -595.27245712 Ry estimated scf accuracy < 0.00014734 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 4.3 total cpu time spent up to now is 35157.0 secs total energy = -595.23972025 Ry Harris-Foulkes estimate = -595.23988179 Ry estimated scf accuracy < 0.00040631 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.5 total cpu time spent up to now is 35208.5 secs total energy = -595.23974093 Ry Harris-Foulkes estimate = -595.23976144 Ry estimated scf accuracy < 0.00004006 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 4.0 total cpu time spent up to now is 35268.5 secs total energy = -595.23975045 Ry Harris-Foulkes estimate = -595.23975137 Ry estimated scf accuracy < 0.00000126 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 4.0 total cpu time spent up to now is 35341.1 secs total energy = -595.23975074 Ry Harris-Foulkes estimate = -595.23975113 Ry estimated scf accuracy < 0.00000047 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35394.0 secs total energy = -595.23975081 Ry Harris-Foulkes estimate = -595.23975087 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.7 total cpu time spent up to now is 35453.5 secs total energy = -595.23975083 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 3.3 total cpu time spent up to now is 35504.4 secs total energy = -595.23975084 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 8.1E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 4.1 total cpu time spent up to now is 35579.8 secs total energy = -595.23975084 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 8.6E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.34E-13, avg # of iterations = 3.1 total cpu time spent up to now is 35635.5 secs total energy = -595.23975084 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 35674.0 secs total energy = -595.23975084 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 2.6E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 35709.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.9991 ! total energy = -595.23975084 Ry Harris-Foulkes estimate = -595.23975084 Ry estimated scf accuracy < 2.4E-14 Ry total all-electron energy = -4770.134203 Ry The total energy is the sum of the following terms: one-electron contribution = -34.17823439 Ry hartree contribution = 63.39446334 Ry xc contribution = -81.82025643 Ry ewald contribution = -309.93897896 Ry one-center paw contrib. = -232.69674440 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00089278 0.00210823 0.00056849 atom 2 type 1 force = -0.00089278 -0.00210823 -0.00056849 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00088979 -0.00174673 -0.00114178 atom 6 type 3 force = 0.00115014 0.00099291 0.00136733 atom 7 type 3 force = -0.00126854 -0.00029423 -0.00125476 atom 8 type 3 force = 0.00126854 0.00029423 0.00125476 atom 9 type 3 force = -0.00115014 -0.00099291 -0.00136733 atom 10 type 3 force = 0.00088979 0.00174673 0.00114178 Total force = 0.006027 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.96 -0.00000208 0.00000660 -0.00000447 -0.31 0.97 -0.66 0.00000660 0.00000308 -0.00001552 0.97 0.45 -2.28 -0.00000447 -0.00001552 -0.00002066 -0.66 -2.28 -3.04 number of scf cycles = 34 number of bfgs steps = 32 enthalpy old = -595.2396293645 Ry enthalpy new = -595.2397508368 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0054315574 bohr new conv_thr = 1.2E-14 Ry new unit-cell volume = 614.79132 a.u.^3 ( 91.10267 Ang^3 ) density = 4.23454 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.227175617 -0.548826648 0.615301240 0.225631499 0.530655152 0.632199063 -0.701960288 -0.505365149 0.953625634 ATOMIC_POSITIONS (crystal) Ca 0.2483815809 0.7494476977 0.5014668658 Ca 0.7516184191 0.2505523023 0.4985331342 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4878675872 0.7623130533 0.7502086361 O 0.2499512289 0.2493683515 0.0005108587 O -0.0113447530 0.2631111802 0.7500989095 O 1.0113447530 0.7368888198 0.2499010905 O 0.7500487711 0.7506316485 -0.0005108587 O 0.5121324128 0.2376869467 0.2497913639 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.95736, renormalised to 64.00000 total cpu time spent up to now is 35729.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 1.1 total cpu time spent up to now is 35845.5 secs total energy = -595.23973076 Ry Harris-Foulkes estimate = -595.26063304 Ry estimated scf accuracy < 0.00004800 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 4.3 total cpu time spent up to now is 35927.3 secs total energy = -595.23978333 Ry Harris-Foulkes estimate = -595.23984547 Ry estimated scf accuracy < 0.00016595 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35981.3 secs total energy = -595.23978863 Ry Harris-Foulkes estimate = -595.23979792 Ry estimated scf accuracy < 0.00002130 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.5 total cpu time spent up to now is 36034.1 secs total energy = -595.23979178 Ry Harris-Foulkes estimate = -595.23979241 Ry estimated scf accuracy < 0.00000094 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 36107.2 secs total energy = -595.23979215 Ry Harris-Foulkes estimate = -595.23979221 Ry estimated scf accuracy < 0.00000031 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 2.3 total cpu time spent up to now is 36151.8 secs total energy = -595.23979214 Ry Harris-Foulkes estimate = -595.23979219 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.1 total cpu time spent up to now is 36206.0 secs total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979216 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.99E-12, avg # of iterations = 4.3 total cpu time spent up to now is 36284.5 secs total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979209 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.93E-13, avg # of iterations = 2.2 total cpu time spent up to now is 36332.5 secs total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979209 Ry estimated scf accuracy < 8.3E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-13, avg # of iterations = 3.9 total cpu time spent up to now is 36389.3 secs total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979209 Ry estimated scf accuracy < 2.9E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 36424.4 secs total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979209 Ry estimated scf accuracy < 1.1E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 36459.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0046 ! total energy = -595.23979209 Ry Harris-Foulkes estimate = -595.23979209 Ry estimated scf accuracy < 1.1E-14 Ry total all-electron energy = -4770.134244 Ry The total energy is the sum of the following terms: one-electron contribution = -34.06499125 Ry hartree contribution = 63.36169800 Ry xc contribution = -81.82471428 Ry ewald contribution = -310.01490757 Ry one-center paw contrib. = -232.69687699 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00091432 0.00083140 0.00031907 atom 2 type 1 force = -0.00091432 -0.00083140 -0.00031907 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00111950 -0.00116830 -0.00056676 atom 6 type 3 force = 0.00072411 0.00028802 0.00072495 atom 7 type 3 force = -0.00181359 -0.00087786 -0.00162949 atom 8 type 3 force = 0.00181359 0.00087786 0.00162949 atom 9 type 3 force = -0.00072411 -0.00028802 -0.00072495 atom 10 type 3 force = 0.00111950 0.00116830 0.00056676 Total force = 0.004983 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.51 0.00000272 0.00001085 -0.00000134 0.40 1.60 -0.20 0.00001085 0.00000641 -0.00000670 1.60 0.94 -0.99 -0.00000134 -0.00000670 0.00000126 -0.20 -0.99 0.19 number of scf cycles = 35 number of bfgs steps = 33 enthalpy old = -595.2397508368 Ry enthalpy new = -595.2397920895 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0044524855 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.58577 a.u.^3 ( 91.07221 Ang^3 ) density = 4.23596 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.227124449 -0.548986314 0.615313826 0.226126911 0.530428548 0.631449593 -0.702129678 -0.505998091 0.953612399 ATOMIC_POSITIONS (crystal) Ca 0.2479853910 0.7498609481 0.5015614900 Ca 0.7520146090 0.2501390519 0.4984385100 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4879576313 0.7619828104 0.7502593418 O 0.2498446352 0.2496368739 0.0004596714 O -0.0112602031 0.2627238235 0.7500258434 O 1.0112602031 0.7372761765 0.2499741566 O 0.7501553648 0.7503631261 -0.0004596714 O 0.5120423687 0.2380171896 0.2497406582 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.97860, renormalised to 64.00000 total cpu time spent up to now is 36480.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.1 total cpu time spent up to now is 36599.8 secs total energy = -595.23980482 Ry Harris-Foulkes estimate = -595.25029874 Ry estimated scf accuracy < 0.00001853 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 4.2 total cpu time spent up to now is 36679.5 secs total energy = -595.23981750 Ry Harris-Foulkes estimate = -595.23983585 Ry estimated scf accuracy < 0.00004493 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36733.1 secs total energy = -595.23982062 Ry Harris-Foulkes estimate = -595.23982248 Ry estimated scf accuracy < 0.00000362 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 4.0 total cpu time spent up to now is 36794.6 secs total energy = -595.23982158 Ry Harris-Foulkes estimate = -595.23982166 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 3.8 total cpu time spent up to now is 36870.7 secs total energy = -595.23982147 Ry Harris-Foulkes estimate = -595.23982164 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 36927.3 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982149 Ry estimated scf accuracy < 8.7E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 36979.3 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.80E-13, avg # of iterations = 3.4 total cpu time spent up to now is 37047.1 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 3.0 total cpu time spent up to now is 37100.9 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 1.1E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 total cpu time spent up to now is 37136.4 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 7.8E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37171.5 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 4.1E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37206.6 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 1.9E-13 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37241.8 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 8.7E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37276.9 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 7.6E-14 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37312.0 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 1.6E-14 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37347.2 secs total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 2.7E-14 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 37382.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0080 ! total energy = -595.23982148 Ry Harris-Foulkes estimate = -595.23982148 Ry estimated scf accuracy < 5.0E-15 Ry total all-electron energy = -4770.134274 Ry The total energy is the sum of the following terms: one-electron contribution = -34.00831022 Ry hartree contribution = 63.34472380 Ry xc contribution = -81.82716517 Ry ewald contribution = -310.05212335 Ry one-center paw contrib. = -232.69694654 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00082746 -0.00039223 0.00023763 atom 2 type 1 force = -0.00082746 0.00039223 -0.00023763 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00096984 -0.00104701 -0.00034847 atom 6 type 3 force = 0.00038323 -0.00014771 0.00007595 atom 7 type 3 force = -0.00189372 -0.00115463 -0.00163510 atom 8 type 3 force = 0.00189372 0.00115463 0.00163510 atom 9 type 3 force = -0.00038323 0.00014771 -0.00007595 atom 10 type 3 force = 0.00096984 0.00104701 0.00034847 Total force = 0.004652 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.30 0.00000535 0.00001182 0.00000194 0.79 1.74 0.29 0.00001182 0.00000841 -0.00000034 1.74 1.24 -0.05 0.00000194 -0.00000034 0.00001272 0.29 -0.05 1.87 number of scf cycles = 36 number of bfgs steps = 34 enthalpy old = -595.2397920895 Ry enthalpy new = -595.2398214842 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0048997074 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.51269 a.u.^3 ( 91.06138 Ang^3 ) density = 4.23646 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226956086 -0.548977768 0.615479460 0.226735927 0.530388835 0.630809627 -0.702440274 -0.506764254 0.953705157 ATOMIC_POSITIONS (crystal) Ca 0.2476237947 0.7501547007 0.5016851963 Ca 0.7523762053 0.2498452993 0.4983148037 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4881236966 0.7616221826 0.7503430234 O 0.2497358480 0.2498651379 0.0004354978 O -0.0111404419 0.2621139967 0.7499939083 O 1.0111404419 0.7378860033 0.2500060917 O 0.7502641520 0.7501348621 -0.0004354978 O 0.5118763034 0.2383778174 0.2496569766 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.99239, renormalised to 64.00000 total cpu time spent up to now is 37402.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.8 total cpu time spent up to now is 37528.1 secs total energy = -595.23984795 Ry Harris-Foulkes estimate = -595.24358956 Ry estimated scf accuracy < 0.00001285 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 37589.6 secs total energy = -595.23984993 Ry Harris-Foulkes estimate = -595.23985400 Ry estimated scf accuracy < 0.00000634 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.91E-09, avg # of iterations = 3.3 total cpu time spent up to now is 37644.4 secs total energy = -595.23985153 Ry Harris-Foulkes estimate = -595.23985175 Ry estimated scf accuracy < 0.00000037 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 3.4 total cpu time spent up to now is 37707.3 secs total energy = -595.23985158 Ry Harris-Foulkes estimate = -595.23985168 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 3.1 total cpu time spent up to now is 37768.9 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985160 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 3.1 total cpu time spent up to now is 37824.5 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985153 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.81E-12, avg # of iterations = 3.1 total cpu time spent up to now is 37878.5 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 7.2E-11 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 3.8 total cpu time spent up to now is 37952.9 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 7.1E-12 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 37990.1 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 1.7E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38025.2 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 1.5E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38060.4 secs total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 1.8E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38095.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0101 ! total energy = -595.23985152 Ry Harris-Foulkes estimate = -595.23985152 Ry estimated scf accuracy < 8.2E-15 Ry total all-electron energy = -4770.134304 Ry The total energy is the sum of the following terms: one-electron contribution = -33.98546001 Ry hartree contribution = 63.33666521 Ry xc contribution = -81.82804219 Ry ewald contribution = -310.06604558 Ry one-center paw contrib. = -232.69696895 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00077153 -0.00130157 0.00020407 atom 2 type 1 force = -0.00077153 0.00130157 -0.00020407 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00072789 -0.00108379 -0.00030393 atom 6 type 3 force = 0.00015712 -0.00031468 -0.00035253 atom 7 type 3 force = -0.00172909 -0.00124884 -0.00141034 atom 8 type 3 force = 0.00172909 0.00124884 0.00141034 atom 9 type 3 force = -0.00015712 0.00031468 0.00035253 atom 10 type 3 force = 0.00072789 0.00108379 0.00030393 Total force = 0.004672 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.55 0.00000624 0.00001108 0.00000358 0.92 1.63 0.53 0.00001108 0.00000868 0.00000347 1.63 1.28 0.51 0.00000358 0.00000347 0.00001663 0.53 0.51 2.45 number of scf cycles = 37 number of bfgs steps = 35 enthalpy old = -595.2398214842 Ry enthalpy new = -595.2398515246 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0073461094 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.50762 a.u.^3 ( 91.06063 Ang^3 ) density = 4.23650 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226692210 -0.548830607 0.615773030 0.227600421 0.530475010 0.630071896 -0.702920477 -0.507814812 0.953860828 ATOMIC_POSITIONS (crystal) Ca 0.2472213595 0.7503919984 0.5018941182 Ca 0.7527786405 0.2496080016 0.4981058818 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4884221119 0.7610769192 0.7504382032 O 0.2496214281 0.2500906265 0.0004088616 O -0.0109733591 0.2611934677 0.7500074717 O 1.0109733591 0.7388065323 0.2499925283 O 0.7503785719 0.7499093735 -0.0004088616 O 0.5115778881 0.2389230808 0.2495617968 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.99947, renormalised to 64.00000 total cpu time spent up to now is 38116.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.9 total cpu time spent up to now is 38241.5 secs total energy = -595.23988723 Ry Harris-Foulkes estimate = -595.24016259 Ry estimated scf accuracy < 0.00002243 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.3 total cpu time spent up to now is 38289.8 secs total energy = -595.23989000 Ry Harris-Foulkes estimate = -595.23989110 Ry estimated scf accuracy < 0.00000104 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.9 total cpu time spent up to now is 38359.1 secs total energy = -595.23989030 Ry Harris-Foulkes estimate = -595.23989054 Ry estimated scf accuracy < 0.00000039 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.02E-10, avg # of iterations = 3.8 total cpu time spent up to now is 38417.4 secs total energy = -595.23989035 Ry Harris-Foulkes estimate = -595.23989045 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.1 total cpu time spent up to now is 38470.3 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 7.2E-09 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 3.9 total cpu time spent up to now is 38530.5 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 4.5E-10 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.06E-13, avg # of iterations = 3.5 total cpu time spent up to now is 38591.4 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 2.6E-11 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.3 total cpu time spent up to now is 38638.6 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 8.0E-13 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38673.7 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 7.0E-14 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38709.1 secs total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 1.6E-14 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 38744.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0121 ! total energy = -595.23989037 Ry Harris-Foulkes estimate = -595.23989037 Ry estimated scf accuracy < 2.6E-15 Ry total all-electron energy = -4770.134343 Ry The total energy is the sum of the following terms: one-electron contribution = -33.97876220 Ry hartree contribution = 63.33231187 Ry xc contribution = -81.82809841 Ry ewald contribution = -310.06837560 Ry one-center paw contrib. = -232.69696603 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00075600 -0.00203803 0.00016341 atom 2 type 1 force = -0.00075600 0.00203803 -0.00016341 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00040105 -0.00118896 -0.00030462 atom 6 type 3 force = -0.00004341 -0.00034440 -0.00064689 atom 7 type 3 force = -0.00135208 -0.00124411 -0.00100289 atom 8 type 3 force = 0.00135208 0.00124411 0.00100289 atom 9 type 3 force = 0.00004341 0.00034440 0.00064689 atom 10 type 3 force = 0.00040105 0.00118896 0.00030462 Total force = 0.004762 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.50 0.00000569 0.00000928 0.00000446 0.84 1.37 0.66 0.00000928 0.00000827 0.00000607 1.37 1.22 0.89 0.00000446 0.00000607 0.00001669 0.66 0.89 2.45 number of scf cycles = 38 number of bfgs steps = 36 enthalpy old = -595.2398515246 Ry enthalpy new = -595.2398903718 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0110164552 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.55249 a.u.^3 ( 91.06728 Ang^3 ) density = 4.23619 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.226308787 -0.548513004 0.616233962 0.228864066 0.530703402 0.629124921 -0.703615211 -0.509309267 0.954066205 ATOMIC_POSITIONS (crystal) Ca 0.2467896007 0.7505518189 0.5022019374 Ca 0.7532103993 0.2494481811 0.4977980626 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4889317786 0.7602247515 0.7505293423 O 0.2494858286 0.2503356588 0.0003749426 O -0.0107229975 0.2598134888 0.7500780603 O 1.0107229975 0.7401865112 0.2499219397 O 0.7505141714 0.7496643412 -0.0003749426 O 0.5110682214 0.2397752485 0.2494706577 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.00467, renormalised to 64.00000 total cpu time spent up to now is 38764.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.9 total cpu time spent up to now is 38891.8 secs total energy = -595.23993663 Ry Harris-Foulkes estimate = -595.23763330 Ry estimated scf accuracy < 0.00004817 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 2.4 total cpu time spent up to now is 38940.4 secs total energy = -595.23994267 Ry Harris-Foulkes estimate = -595.23994511 Ry estimated scf accuracy < 0.00000279 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.8 total cpu time spent up to now is 39005.5 secs total energy = -595.23994347 Ry Harris-Foulkes estimate = -595.23994420 Ry estimated scf accuracy < 0.00000141 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 39061.1 secs total energy = -595.23994362 Ry Harris-Foulkes estimate = -595.23994392 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 3.1 total cpu time spent up to now is 39116.9 secs total energy = -595.23994352 Ry Harris-Foulkes estimate = -595.23994368 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 3.5 total cpu time spent up to now is 39173.3 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.21E-12, avg # of iterations = 3.9 total cpu time spent up to now is 39238.1 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 5.6E-11 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.6 total cpu time spent up to now is 39303.3 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 8.1E-12 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 total cpu time spent up to now is 39338.7 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 7.8E-13 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 39373.8 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 4.6E-14 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 39409.0 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 5.0E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 39444.2 secs total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 2.3E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 39479.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0144 ! total energy = -595.23994353 Ry Harris-Foulkes estimate = -595.23994353 Ry estimated scf accuracy < 5.7E-15 Ry total all-electron energy = -4770.134396 Ry The total energy is the sum of the following terms: one-electron contribution = -33.98253048 Ry hartree contribution = 63.32981611 Ry xc contribution = -81.82749575 Ry ewald contribution = -310.06279334 Ry one-center paw contrib. = -232.69694008 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00079129 -0.00252140 0.00010157 atom 2 type 1 force = -0.00079129 0.00252140 -0.00010157 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000172 -0.00136238 -0.00031260 atom 6 type 3 force = -0.00022778 -0.00025944 -0.00080813 atom 7 type 3 force = -0.00073712 -0.00112285 -0.00037225 atom 8 type 3 force = 0.00073712 0.00112285 0.00037225 atom 9 type 3 force = 0.00022778 0.00025944 0.00080813 atom 10 type 3 force = 0.00000172 0.00136238 0.00031260 Total force = 0.004830 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.21 0.00000393 0.00000650 0.00000441 0.58 0.96 0.65 0.00000650 0.00000731 0.00000772 0.96 1.08 1.14 0.00000441 0.00000772 0.00001344 0.65 1.14 1.98 number of scf cycles = 39 number of bfgs steps = 37 enthalpy old = -595.2398903718 Ry enthalpy new = -595.2399435297 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0165241937 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.64779 a.u.^3 ( 91.08140 Ang^3 ) density = 4.23553 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.225752115 -0.547927210 0.616925864 0.230735925 0.531148644 0.627843197 -0.704626706 -0.511472461 0.954323534 ATOMIC_POSITIONS (crystal) Ca 0.2464134220 0.7505509893 0.5026015001 Ca 0.7535865780 0.2494490107 0.4973984999 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4897760981 0.7588692597 0.7505987012 O 0.2493160868 0.2506100560 0.0003254027 O -0.0103239400 0.2577501259 0.7502372631 O 1.0103239400 0.7422498741 0.2497627369 O 0.7506839132 0.7493899440 -0.0003254027 O 0.5102239019 0.2411307403 0.2494012988 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.00992, renormalised to 64.00000 total cpu time spent up to now is 39499.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 total cpu time spent up to now is 39594.0 secs total energy = -595.23998206 Ry Harris-Foulkes estimate = -595.23500255 Ry estimated scf accuracy < 0.00010693 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.3 total cpu time spent up to now is 39646.9 secs total energy = -595.23999990 Ry Harris-Foulkes estimate = -595.24000583 Ry estimated scf accuracy < 0.00000820 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 39714.8 secs total energy = -595.24000268 Ry Harris-Foulkes estimate = -595.24000490 Ry estimated scf accuracy < 0.00000451 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 3.2 total cpu time spent up to now is 39769.7 secs total energy = -595.24000345 Ry Harris-Foulkes estimate = -595.24000390 Ry estimated scf accuracy < 0.00000028 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 39835.4 secs total energy = -595.24000355 Ry Harris-Foulkes estimate = -595.24000361 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.2 total cpu time spent up to now is 39888.8 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.65E-12, avg # of iterations = 4.0 total cpu time spent up to now is 39962.1 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 1.6E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 3.1 total cpu time spent up to now is 40019.9 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 2.1E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.4 total cpu time spent up to now is 40065.9 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 3.0E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40101.3 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 3.5E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40136.5 secs total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 5.4E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40171.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0175 ! total energy = -595.24000358 Ry Harris-Foulkes estimate = -595.24000358 Ry estimated scf accuracy < 6.7E-15 Ry total all-electron energy = -4770.134456 Ry The total energy is the sum of the following terms: one-electron contribution = -33.99665859 Ry hartree contribution = 63.32899943 Ry xc contribution = -81.82624092 Ry ewald contribution = -310.04921532 Ry one-center paw contrib. = -232.69688818 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00089512 -0.00248005 0.00000794 atom 2 type 1 force = -0.00089512 0.00248005 -0.00000794 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00048166 -0.00162192 -0.00028296 atom 6 type 3 force = -0.00037613 -0.00007010 -0.00075564 atom 7 type 3 force = 0.00019935 -0.00083739 0.00053624 atom 8 type 3 force = -0.00019935 0.00083739 -0.00053624 atom 9 type 3 force = 0.00037613 0.00007010 0.00075564 atom 10 type 3 force = -0.00048166 0.00162192 0.00028296 Total force = 0.004825 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.67 0.00000065 0.00000265 0.00000329 0.10 0.39 0.48 0.00000265 0.00000623 0.00000807 0.39 0.92 1.19 0.00000329 0.00000807 0.00000674 0.48 1.19 0.99 number of scf cycles = 40 number of bfgs steps = 38 enthalpy old = -595.2399435297 Ry enthalpy new = -595.2400035819 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0166560141 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.74467 a.u.^3 ( 91.09576 Ang^3 ) density = 4.23486 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.225198294 -0.547208988 0.617614806 0.232603686 0.531719563 0.626676611 -0.705605218 -0.513592063 0.954508401 ATOMIC_POSITIONS (crystal) Ca 0.2464154117 0.7502609131 0.5028622757 Ca 0.7535845883 0.2497390869 0.4971377243 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4907428259 0.7573736260 0.7505885557 O 0.2491661780 0.2507947926 0.0002824525 O -0.0098323612 0.2556875640 0.7504355359 O 1.0098323612 0.7443124360 0.2495644641 O 0.7508338220 0.7492052074 -0.0002824525 O 0.5092571741 0.2426263740 0.2494114443 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.01008, renormalised to 64.00000 total cpu time spent up to now is 40192.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 total cpu time spent up to now is 40285.7 secs total energy = -595.24002315 Ry Harris-Foulkes estimate = -595.23492377 Ry estimated scf accuracy < 0.00011429 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 40337.2 secs total energy = -595.24004161 Ry Harris-Foulkes estimate = -595.24004679 Ry estimated scf accuracy < 0.00000771 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 4.2 total cpu time spent up to now is 40407.9 secs total energy = -595.24004412 Ry Harris-Foulkes estimate = -595.24004651 Ry estimated scf accuracy < 0.00000432 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 3.4 total cpu time spent up to now is 40464.6 secs total energy = -595.24004486 Ry Harris-Foulkes estimate = -595.24004531 Ry estimated scf accuracy < 0.00000030 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 3.9 total cpu time spent up to now is 40528.8 secs total energy = -595.24004504 Ry Harris-Foulkes estimate = -595.24004502 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.2 total cpu time spent up to now is 40583.0 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 4.8E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.54E-12, avg # of iterations = 4.0 total cpu time spent up to now is 40651.7 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.44E-13, avg # of iterations = 3.7 total cpu time spent up to now is 40719.6 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-13, avg # of iterations = 3.0 total cpu time spent up to now is 40774.2 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.1 total cpu time spent up to now is 40813.4 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40848.6 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40883.8 secs total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 2.3E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 40918.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0205 ! total energy = -595.24004506 Ry Harris-Foulkes estimate = -595.24004506 Ry estimated scf accuracy < 5.5E-15 Ry total all-electron energy = -4770.134497 Ry The total energy is the sum of the following terms: one-electron contribution = -34.01056488 Ry hartree contribution = 63.32837948 Ry xc contribution = -81.82484378 Ry ewald contribution = -310.03618581 Ry one-center paw contrib. = -232.69683008 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00102382 -0.00154270 -0.00005823 atom 2 type 1 force = -0.00102382 0.00154270 0.00005823 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00080655 -0.00184190 -0.00015827 atom 6 type 3 force = -0.00037152 0.00010246 -0.00041512 atom 7 type 3 force = 0.00107316 -0.00045540 0.00134409 atom 8 type 3 force = -0.00107316 0.00045540 -0.00134409 atom 9 type 3 force = 0.00037152 -0.00010246 0.00041512 atom 10 type 3 force = -0.00080655 0.00184190 0.00015827 Total force = 0.004687 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.09 -0.00000283 -0.00000060 0.00000094 -0.42 -0.09 0.14 -0.00000060 0.00000543 0.00000606 -0.09 0.80 0.89 0.00000094 0.00000606 -0.00000070 0.14 0.89 -0.10 number of scf cycles = 41 number of bfgs steps = 39 enthalpy old = -595.2400035819 Ry enthalpy new = -595.2400450631 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0077058150 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.76233 a.u.^3 ( 91.09838 Ang^3 ) density = 4.23474 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.224903565 -0.546760561 0.617920338 0.233438459 0.532092530 0.626204499 -0.706051576 -0.514554881 0.954554726 ATOMIC_POSITIONS (crystal) Ca 0.2467751858 0.7498835077 0.5028031824 Ca 0.7532248142 0.2501164923 0.4971968176 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4913313746 0.7565326777 0.7505214637 O 0.2491067000 0.2508086319 0.0002686510 O -0.0094525828 0.2547738282 0.7505347913 O 1.0094525828 0.7452261718 0.2494652087 O 0.7508933000 0.7491913681 -0.0002686510 O 0.5086686254 0.2434673223 0.2494785363 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.00184, renormalised to 64.00000 total cpu time spent up to now is 40939.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 2.6 total cpu time spent up to now is 41063.5 secs total energy = -595.24006383 Ry Harris-Foulkes estimate = -595.23912959 Ry estimated scf accuracy < 0.00003065 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 2.6 total cpu time spent up to now is 41112.8 secs total energy = -595.24006816 Ry Harris-Foulkes estimate = -595.24006882 Ry estimated scf accuracy < 0.00000108 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 41183.2 secs total energy = -595.24006844 Ry Harris-Foulkes estimate = -595.24006870 Ry estimated scf accuracy < 0.00000030 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41242.0 secs total energy = -595.24006837 Ry Harris-Foulkes estimate = -595.24006857 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 41296.7 secs total energy = -595.24006839 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 3.1 total cpu time spent up to now is 41351.7 secs total energy = -595.24006839 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 8.5E-10 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 3.7 total cpu time spent up to now is 41413.9 secs total energy = -595.24006840 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.2 total cpu time spent up to now is 41473.0 secs total energy = -595.24006840 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 41512.2 secs total energy = -595.24006840 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 41547.4 secs total energy = -595.24006840 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 1.1E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 41582.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0222 ! total energy = -595.24006840 Ry Harris-Foulkes estimate = -595.24006840 Ry estimated scf accuracy < 8.2E-15 Ry total all-electron energy = -4770.134521 Ry The total energy is the sum of the following terms: one-electron contribution = -34.00558313 Ry hartree contribution = 63.32417008 Ry xc contribution = -81.82423338 Ry ewald contribution = -310.03761493 Ry one-center paw contrib. = -232.69680704 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00107209 -0.00039891 -0.00002637 atom 2 type 1 force = -0.00107209 0.00039891 0.00002637 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00081063 -0.00183212 0.00001837 atom 6 type 3 force = -0.00024176 0.00009368 -0.00006044 atom 7 type 3 force = 0.00133809 -0.00023512 0.00156049 atom 8 type 3 force = -0.00133809 0.00023512 -0.00156049 atom 9 type 3 force = 0.00024176 -0.00009368 0.00006044 atom 10 type 3 force = -0.00081063 0.00183212 -0.00001837 Total force = 0.004399 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000430 -0.00000152 -0.00000110 -0.63 -0.22 -0.16 -0.00000152 0.00000485 0.00000288 -0.22 0.71 0.42 -0.00000110 0.00000288 -0.00000390 -0.16 0.42 -0.57 number of scf cycles = 42 number of bfgs steps = 40 enthalpy old = -595.2400450631 Ry enthalpy new = -595.2400683951 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0077925887 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.69245 a.u.^3 ( 91.08802 Ang^3 ) density = 4.23522 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.224534645 -0.546293486 0.618158700 0.234030635 0.532474057 0.625827191 -0.706467181 -0.515361504 0.954636673 ATOMIC_POSITIONS (crystal) Ca 0.2474532956 0.7493643725 0.5024869281 Ca 0.7525467044 0.2506356275 0.4975130719 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4920403689 0.7556709560 0.7504113433 O 0.2490680314 0.2507463973 0.0002614735 O -0.0088803217 0.2541302065 0.7505911359 O 1.0088803217 0.7458697935 0.2494088641 O 0.7509319686 0.7492536027 -0.0002614735 O 0.5079596311 0.2443290440 0.2495886567 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.99273, renormalised to 64.00000 total cpu time spent up to now is 41602.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 2.5 total cpu time spent up to now is 41727.7 secs total energy = -595.24008724 Ry Harris-Foulkes estimate = -595.24362047 Ry estimated scf accuracy < 0.00003255 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 41785.6 secs total energy = -595.24009203 Ry Harris-Foulkes estimate = -595.24009660 Ry estimated scf accuracy < 0.00000614 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.60E-09, avg # of iterations = 3.2 total cpu time spent up to now is 41842.4 secs total energy = -595.24009358 Ry Harris-Foulkes estimate = -595.24009457 Ry estimated scf accuracy < 0.00000139 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.4 total cpu time spent up to now is 41900.9 secs total energy = -595.24009402 Ry Harris-Foulkes estimate = -595.24009402 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41964.3 secs total energy = -595.24009405 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 3.2 total cpu time spent up to now is 42023.4 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 42075.0 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 9.0E-11 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-13, avg # of iterations = 4.0 total cpu time spent up to now is 42156.1 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 5.4E-12 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 42191.4 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 3.9E-13 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 42226.5 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 2.5E-14 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 42261.8 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 1.9E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 42297.0 secs total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 1.1E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 42332.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0250 ! total energy = -595.24009406 Ry Harris-Foulkes estimate = -595.24009406 Ry estimated scf accuracy < 1.1E-15 Ry total all-electron energy = -4770.134546 Ry The total energy is the sum of the following terms: one-electron contribution = -33.97375935 Ry hartree contribution = 63.31190327 Ry xc contribution = -81.82435107 Ry ewald contribution = -310.05707468 Ry one-center paw contrib. = -232.69681223 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00106052 0.00107697 0.00010596 atom 2 type 1 force = -0.00106052 -0.00107697 -0.00010596 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00064885 -0.00159510 0.00027326 atom 6 type 3 force = -0.00002109 -0.00006240 0.00035419 atom 7 type 3 force = 0.00130645 -0.00007730 0.00148992 atom 8 type 3 force = -0.00130645 0.00007730 -0.00148992 atom 9 type 3 force = 0.00002109 0.00006240 -0.00035419 atom 10 type 3 force = -0.00064885 0.00159510 -0.00027326 Total force = 0.004335 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.19 -0.00000447 -0.00000105 -0.00000298 -0.66 -0.15 -0.44 -0.00000105 0.00000465 -0.00000122 -0.15 0.68 -0.18 -0.00000298 -0.00000122 -0.00000396 -0.44 -0.18 -0.58 number of scf cycles = 43 number of bfgs steps = 41 enthalpy old = -595.2400683951 Ry enthalpy new = -595.2400940569 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0073356205 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.54617 a.u.^3 ( 91.06635 Ang^3 ) density = 4.23623 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.224053515 -0.545915688 0.618365311 0.234348175 0.532764603 0.625487010 -0.706903636 -0.516043510 0.954868826 ATOMIC_POSITIONS (crystal) Ca 0.2481800625 0.7489638068 0.5019789605 Ca 0.7518199375 0.2510361932 0.4980210395 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4927892702 0.7549237189 0.7503238669 O 0.2490636585 0.2506576138 0.0002487760 O -0.0081691643 0.2537812213 0.7505782326 O 1.0081691643 0.7462187787 0.2494217674 O 0.7509363415 0.7493423862 -0.0002487760 O 0.5072107298 0.2450762811 0.2496761331 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.98477, renormalised to 64.00000 total cpu time spent up to now is 42352.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42476.7 secs total energy = -595.24010626 Ry Harris-Foulkes estimate = -595.24751896 Ry estimated scf accuracy < 0.00003153 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.1 total cpu time spent up to now is 42542.8 secs total energy = -595.24011297 Ry Harris-Foulkes estimate = -595.24012582 Ry estimated scf accuracy < 0.00002217 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 2.3 total cpu time spent up to now is 42593.4 secs total energy = -595.24011761 Ry Harris-Foulkes estimate = -595.24011810 Ry estimated scf accuracy < 0.00000049 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42673.1 secs total energy = -595.24011797 Ry Harris-Foulkes estimate = -595.24011799 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 3.1 total cpu time spent up to now is 42731.8 secs total energy = -595.24011799 Ry Harris-Foulkes estimate = -595.24011802 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 42786.0 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.05E-12, avg # of iterations = 3.1 total cpu time spent up to now is 42838.8 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.36E-13, avg # of iterations = 3.9 total cpu time spent up to now is 42915.7 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 7.9E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 42970.0 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 43007.2 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 5.2E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43042.3 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 2.6E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43077.5 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 9.0E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43112.6 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 5.5E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43147.8 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 8.4E-14 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43182.9 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43218.1 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 2.0E-14 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43253.3 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 1.7E-14 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43288.7 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 1.4E-14 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43323.8 secs total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 1.6E-14 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 43359.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0285 ! total energy = -595.24011800 Ry Harris-Foulkes estimate = -595.24011800 Ry estimated scf accuracy < 6.2E-15 Ry total all-electron energy = -4770.134570 Ry The total energy is the sum of the following terms: one-electron contribution = -33.92191725 Ry hartree contribution = 63.29424290 Ry xc contribution = -81.82532043 Ry ewald contribution = -310.09027484 Ry one-center paw contrib. = -232.69684838 Ry convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00096065 0.00210158 0.00030190 atom 2 type 1 force = -0.00096065 -0.00210158 -0.00030190 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00044564 -0.00117096 0.00047071 atom 6 type 3 force = 0.00016652 -0.00030225 0.00060064 atom 7 type 3 force = 0.00103322 -0.00006411 0.00120802 atom 8 type 3 force = -0.00103322 0.00006411 -0.00120802 atom 9 type 3 force = -0.00016652 0.00030225 -0.00060064 atom 10 type 3 force = -0.00044564 0.00117096 -0.00047071 Total force = 0.004524 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.08 -0.00000312 0.00000061 -0.00000353 -0.46 0.09 -0.52 0.00000061 0.00000510 -0.00000379 0.09 0.75 -0.56 -0.00000353 -0.00000379 -0.00000044 -0.52 -0.56 -0.06 number of scf cycles = 44 number of bfgs steps = 42 enthalpy old = -595.2400940569 Ry enthalpy new = -595.2401180020 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0110004445 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.31713 a.u.^3 ( 91.03241 Ang^3 ) density = 4.23781 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.223143566 -0.545423268 0.618762279 0.234724042 0.533140377 0.624914472 -0.707714418 -0.517167813 0.955469666 ATOMIC_POSITIONS (crystal) Ca 0.2490891037 0.7486612791 0.5011436357 Ca 0.7509108963 0.2513387209 0.4988563643 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4939569907 0.7538970493 0.7502592218 O 0.2491106303 0.2505431919 0.0002038032 O -0.0069854480 0.2533461792 0.7505093346 O 1.0069854480 0.7466538208 0.2494906654 O 0.7508893697 0.7494568081 -0.0002038032 O 0.5060430093 0.2461029507 0.2497407782 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.97614, renormalised to 64.00000 total cpu time spent up to now is 43379.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 43470.1 secs total energy = -595.24012201 Ry Harris-Foulkes estimate = -595.25174702 Ry estimated scf accuracy < 0.00006866 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.8 total cpu time spent up to now is 43539.3 secs total energy = -595.24014016 Ry Harris-Foulkes estimate = -595.24016968 Ry estimated scf accuracy < 0.00005486 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 2.2 total cpu time spent up to now is 43589.3 secs total energy = -595.24015114 Ry Harris-Foulkes estimate = -595.24015213 Ry estimated scf accuracy < 0.00000090 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.3 total cpu time spent up to now is 43672.1 secs total energy = -595.24015175 Ry Harris-Foulkes estimate = -595.24015200 Ry estimated scf accuracy < 0.00000035 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.40E-10, avg # of iterations = 3.7 total cpu time spent up to now is 43729.6 secs total energy = -595.24015181 Ry Harris-Foulkes estimate = -595.24015189 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 43781.2 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.18E-12, avg # of iterations = 3.4 total cpu time spent up to now is 43847.0 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 3.4 total cpu time spent up to now is 43917.6 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 3.1E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.2 total cpu time spent up to now is 43964.9 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 6.4E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 total cpu time spent up to now is 44000.3 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 2.0E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44035.5 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 5.0E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44070.6 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 6.1E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44105.7 secs total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 2.0E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44140.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0334 ! total energy = -595.24015185 Ry Harris-Foulkes estimate = -595.24015185 Ry estimated scf accuracy < 9.5E-15 Ry total all-electron energy = -4770.134604 Ry The total energy is the sum of the following terms: one-electron contribution = -33.84495855 Ry hartree contribution = 63.26872722 Ry xc contribution = -81.82709569 Ry ewald contribution = -310.13990850 Ry one-center paw contrib. = -232.69691633 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00072761 0.00269959 0.00059183 atom 2 type 1 force = -0.00072761 -0.00269959 -0.00059183 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00022571 -0.00048120 0.00061102 atom 6 type 3 force = 0.00031339 -0.00062527 0.00069155 atom 7 type 3 force = 0.00056994 -0.00017858 0.00074166 atom 8 type 3 force = -0.00056994 0.00017858 -0.00074166 atom 9 type 3 force = -0.00031339 0.00062527 -0.00069155 atom 10 type 3 force = -0.00022571 0.00048120 -0.00061102 Total force = 0.004625 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.58 -0.00000018 0.00000322 -0.00000281 -0.03 0.47 -0.41 0.00000322 0.00000584 -0.00000519 0.47 0.86 -0.76 -0.00000281 -0.00000519 0.00000621 -0.41 -0.76 0.91 number of scf cycles = 45 number of bfgs steps = 43 enthalpy old = -595.2401180020 Ry enthalpy new = -595.2401518499 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0163824833 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.07828 a.u.^3 ( 90.99701 Ang^3 ) density = 4.23946 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.221600324 -0.544740909 0.619550819 0.235373101 0.533702580 0.623974205 -0.709149430 -0.519113138 0.956646312 ATOMIC_POSITIONS (crystal) Ca 0.2500095554 0.7486396354 0.5000403803 Ca 0.7499904446 0.2513603646 0.4999596197 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4956915184 0.7524608192 0.7502522127 O 0.2492567015 0.2504149173 0.0001028220 O -0.0051848569 0.2525661553 0.7503952660 O 1.0051848569 0.7474338447 0.2496047340 O 0.7507432985 0.7495850827 -0.0001028220 O 0.5043084816 0.2475391808 0.2497477873 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.97511, renormalised to 64.00000 total cpu time spent up to now is 44161.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 total cpu time spent up to now is 44257.1 secs total energy = -595.24015067 Ry Harris-Foulkes estimate = -595.25225262 Ry estimated scf accuracy < 0.00013872 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.5 total cpu time spent up to now is 44317.1 secs total energy = -595.24017672 Ry Harris-Foulkes estimate = -595.24021628 Ry estimated scf accuracy < 0.00006465 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.7 total cpu time spent up to now is 44369.4 secs total energy = -595.24019329 Ry Harris-Foulkes estimate = -595.24019600 Ry estimated scf accuracy < 0.00000372 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.82E-09, avg # of iterations = 3.7 total cpu time spent up to now is 44427.9 secs total energy = -595.24019456 Ry Harris-Foulkes estimate = -595.24019465 Ry estimated scf accuracy < 0.00000034 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 3.9 total cpu time spent up to now is 44492.3 secs total energy = -595.24019466 Ry Harris-Foulkes estimate = -595.24019476 Ry estimated scf accuracy < 0.00000019 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 44544.9 secs total energy = -595.24019470 Ry Harris-Foulkes estimate = -595.24019471 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.55E-12, avg # of iterations = 4.0 total cpu time spent up to now is 44618.7 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019471 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 4.0 total cpu time spent up to now is 44687.7 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 4.0 total cpu time spent up to now is 44750.2 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 44790.0 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 8.8E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44825.2 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 1.2E-13 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44860.3 secs total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 1.4E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 44895.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0384 ! total energy = -595.24019478 Ry Harris-Foulkes estimate = -595.24019478 Ry estimated scf accuracy < 4.1E-15 Ry total all-electron energy = -4770.134647 Ry The total energy is the sum of the following terms: one-electron contribution = -33.76476722 Ry hartree contribution = 63.24199706 Ry xc contribution = -81.82902179 Ry ewald contribution = -310.19140304 Ry one-center paw contrib. = -232.69699980 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00034619 0.00238564 0.00090648 atom 2 type 1 force = -0.00034619 -0.00238564 -0.00090648 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00005880 0.00038961 0.00060290 atom 6 type 3 force = 0.00033359 -0.00089453 0.00052851 atom 7 type 3 force = 0.00003652 -0.00040666 0.00020811 atom 8 type 3 force = -0.00003652 0.00040666 -0.00020811 atom 9 type 3 force = -0.00033359 0.00089453 -0.00052851 atom 10 type 3 force = -0.00005880 -0.00038961 -0.00060290 Total force = 0.004136 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.13 0.00000361 0.00000579 -0.00000071 0.53 0.85 -0.10 0.00000579 0.00000575 -0.00000497 0.85 0.85 -0.73 -0.00000071 -0.00000497 0.00001369 -0.10 -0.73 2.01 number of scf cycles = 46 number of bfgs steps = 44 enthalpy old = -595.2401518499 Ry enthalpy new = -595.2401947769 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0149334350 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.03778 a.u.^3 ( 90.99101 Ang^3 ) density = 4.23974 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.220047894 -0.544125151 0.620521510 0.236177714 0.534285566 0.623061018 -0.710680557 -0.521222158 0.957955422 ATOMIC_POSITIONS (crystal) Ca 0.2503388206 0.7489983364 0.4993481808 Ca 0.7496611794 0.2510016636 0.5006518192 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 -0.0000000000 O 0.4972511648 0.7512142955 0.7503121750 O 0.2494628346 0.2503332098 -0.0000143777 O -0.0035597622 0.2515839730 0.7503201893 O 1.0035597622 0.7484160270 0.2496798107 O 0.7505371654 0.7496667902 0.0000143777 O 0.5027488352 0.2487857045 0.2496878250 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 63.99578, renormalised to 64.00000 total cpu time spent up to now is 44915.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.6 total cpu time spent up to now is 45010.0 secs total energy = -595.24020937 Ry Harris-Foulkes estimate = -595.24217859 Ry estimated scf accuracy < 0.00010912 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 3.2 total cpu time spent up to now is 45061.9 secs total energy = -595.24022620 Ry Harris-Foulkes estimate = -595.24023136 Ry estimated scf accuracy < 0.00000688 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 45130.5 secs total energy = -595.24022827 Ry Harris-Foulkes estimate = -595.24023024 Ry estimated scf accuracy < 0.00000324 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.6 total cpu time spent up to now is 45187.9 secs total energy = -595.24022918 Ry Harris-Foulkes estimate = -595.24022926 Ry estimated scf accuracy < 0.00000028 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 3.5 total cpu time spent up to now is 45247.7 secs total energy = -595.24022933 Ry Harris-Foulkes estimate = -595.24022930 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.3 total cpu time spent up to now is 45301.5 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 2.0E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.06E-12, avg # of iterations = 4.1 total cpu time spent up to now is 45382.2 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 3.0 total cpu time spent up to now is 45434.0 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 4.9E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 45487.3 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 7.4E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.4 total cpu time spent up to now is 45523.5 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 3.0E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 45558.7 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 3.5E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 45593.9 secs total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 3.3E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 45629.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0393 ! total energy = -595.24022935 Ry Harris-Foulkes estimate = -595.24022935 Ry estimated scf accuracy < 8.1E-15 Ry total all-electron energy = -4770.134682 Ry The total energy is the sum of the following terms: one-electron contribution = -33.74450402 Ry hartree contribution = 63.23371523 Ry xc contribution = -81.82912929 Ry ewald contribution = -310.20328227 Ry one-center paw contrib. = -232.69702900 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00005134 0.00114697 0.00100568 atom 2 type 1 force = -0.00005134 -0.00114697 -0.00100568 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00003645 0.00087641 0.00038553 atom 6 type 3 force = 0.00018341 -0.00083990 0.00020325 atom 7 type 3 force = -0.00017972 -0.00057235 -0.00001349 atom 8 type 3 force = 0.00017972 0.00057235 0.00001349 atom 9 type 3 force = -0.00018341 0.00083990 -0.00020325 atom 10 type 3 force = -0.00003645 -0.00087641 -0.00038553 Total force = 0.002962 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.12 0.00000486 0.00000609 0.00000118 0.72 0.90 0.17 0.00000609 0.00000345 -0.00000344 0.90 0.51 -0.51 0.00000118 -0.00000344 0.00001458 0.17 -0.51 2.14 number of scf cycles = 47 number of bfgs steps = 45 enthalpy old = -595.2401947769 Ry enthalpy new = -595.2402293505 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0119015806 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.19771 a.u.^3 ( 91.01471 Ang^3 ) density = 4.23863 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.218880700 -0.543662195 0.621436048 0.237009528 0.534804844 0.622390939 -0.711917749 -0.523022804 0.959009435 ATOMIC_POSITIONS (crystal) Ca 0.2501769816 0.7494854064 0.4992274021 Ca 0.7498230184 0.2505145936 0.5007725979 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.4983029723 0.7503381482 0.7503868077 O 0.2496734312 0.2502827507 -0.0001098671 O -0.0024430613 0.2505807440 0.7503160351 O 1.0024430613 0.7494192560 0.2496839649 O 0.7503265688 0.7497172493 0.0001098671 O 0.5016970277 0.2496618518 0.2496131923 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.01666, renormalised to 64.00000 total cpu time spent up to now is 45649.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 total cpu time spent up to now is 45739.8 secs total energy = -595.24022937 Ry Harris-Foulkes estimate = -595.23210235 Ry estimated scf accuracy < 0.00006784 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.4 total cpu time spent up to now is 45799.7 secs total energy = -595.24024146 Ry Harris-Foulkes estimate = -595.24025613 Ry estimated scf accuracy < 0.00002177 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 45854.4 secs total energy = -595.24024794 Ry Harris-Foulkes estimate = -595.24024941 Ry estimated scf accuracy < 0.00000291 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 3.2 total cpu time spent up to now is 45909.6 secs total energy = -595.24024869 Ry Harris-Foulkes estimate = -595.24024875 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 4.2 total cpu time spent up to now is 45987.1 secs total energy = -595.24024882 Ry Harris-Foulkes estimate = -595.24024877 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 46040.4 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.00E-12, avg # of iterations = 4.0 total cpu time spent up to now is 46103.0 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 3.6E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.58E-13, avg # of iterations = 3.9 total cpu time spent up to now is 46169.8 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 3.1E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.9 total cpu time spent up to now is 46221.2 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 9.9E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 46258.7 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 1.7E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 46293.9 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 3.5E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 46329.1 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 8.7E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 46364.4 secs total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 1.7E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 46399.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0363 ! total energy = -595.24024883 Ry Harris-Foulkes estimate = -595.24024883 Ry estimated scf accuracy < 4.9E-15 Ry total all-electron energy = -4770.134701 Ry The total energy is the sum of the following terms: one-electron contribution = -33.78277638 Ry hartree contribution = 63.24312032 Ry xc contribution = -81.82722250 Ry ewald contribution = -310.17637809 Ry one-center paw contrib. = -232.69699218 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00005556 -0.00015573 0.00087240 atom 2 type 1 force = 0.00005556 0.00015573 -0.00087240 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00009969 0.00086609 0.00009859 atom 6 type 3 force = -0.00001822 -0.00052165 -0.00003394 atom 7 type 3 force = -0.00006166 -0.00056073 0.00010003 atom 8 type 3 force = 0.00006166 0.00056073 -0.00010003 atom 9 type 3 force = 0.00001822 0.00052165 0.00003394 atom 10 type 3 force = -0.00009969 -0.00086609 -0.00009859 Total force = 0.002078 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.49 0.00000286 0.00000439 0.00000162 0.42 0.65 0.24 0.00000439 -0.00000081 -0.00000183 0.65 -0.12 -0.27 0.00000162 -0.00000183 0.00000799 0.24 -0.27 1.17 number of scf cycles = 48 number of bfgs steps = 46 enthalpy old = -595.2402293505 Ry enthalpy new = -595.2402488291 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0067936666 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.36852 a.u.^3 ( 91.04002 Ang^3 ) density = 4.23746 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.218320584 -0.543390121 0.621974289 0.237574970 0.535140767 0.622074568 -0.712554260 -0.524029681 0.959514834 ATOMIC_POSITIONS (crystal) Ca 0.2499652740 0.7497645093 0.4994274112 Ca 0.7500347260 0.2502354907 0.5005725888 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.4987479533 0.7498882860 0.7504130578 O 0.2498123191 0.2502347605 -0.0001487394 O -0.0019229244 0.2499303422 0.7503571770 O 1.0019229244 0.7500696578 0.2496428230 O 0.7501876809 0.7497652395 0.0001487394 O 0.5012520467 0.2501117140 0.2495869422 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.01779, renormalised to 64.00000 total cpu time spent up to now is 46420.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 2.8 total cpu time spent up to now is 46543.4 secs total energy = -595.24024469 Ry Harris-Foulkes estimate = -595.23163128 Ry estimated scf accuracy < 0.00002490 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.7 total cpu time spent up to now is 46616.3 secs total energy = -595.24025270 Ry Harris-Foulkes estimate = -595.24026755 Ry estimated scf accuracy < 0.00003025 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 46666.3 secs total energy = -595.24025727 Ry Harris-Foulkes estimate = -595.24025776 Ry estimated scf accuracy < 0.00000068 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.5 total cpu time spent up to now is 46748.3 secs total energy = -595.24025779 Ry Harris-Foulkes estimate = -595.24025782 Ry estimated scf accuracy < 0.00000021 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.9 total cpu time spent up to now is 46804.9 secs total energy = -595.24025797 Ry Harris-Foulkes estimate = -595.24025785 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.61E-11, avg # of iterations = 3.7 total cpu time spent up to now is 46864.1 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025799 Ry estimated scf accuracy < 8.2E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.7 total cpu time spent up to now is 46926.7 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 5.9E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.25E-13, avg # of iterations = 3.1 total cpu time spent up to now is 46978.8 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 3.6E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 47039.6 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47074.9 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47110.1 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 3.3E-14 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47145.2 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 5.1E-14 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47180.4 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 2.8E-14 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47215.5 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 1.9E-14 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47250.6 secs total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 1.2E-14 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47285.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0332 ! total energy = -595.24025798 Ry Harris-Foulkes estimate = -595.24025798 Ry estimated scf accuracy < 2.5E-16 Ry total all-electron energy = -4770.134710 Ry The total energy is the sum of the following terms: one-electron contribution = -33.82636897 Ry hartree contribution = 63.25476713 Ry xc contribution = -81.82524874 Ry ewald contribution = -310.14646487 Ry one-center paw contrib. = -232.69694253 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00003281 -0.00064156 0.00065495 atom 2 type 1 force = 0.00003281 0.00064156 -0.00065495 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00014440 0.00062209 -0.00004169 atom 6 type 3 force = -0.00012143 -0.00023858 -0.00004957 atom 7 type 3 force = 0.00013713 -0.00043108 0.00026829 atom 8 type 3 force = -0.00013713 0.00043108 -0.00026829 atom 9 type 3 force = 0.00012143 0.00023858 0.00004957 atom 10 type 3 force = -0.00014440 -0.00062209 0.00004169 Total force = 0.001790 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.15 0.00000040 0.00000236 0.00000089 0.06 0.35 0.13 0.00000236 -0.00000424 -0.00000144 0.35 -0.62 -0.21 0.00000089 -0.00000144 0.00000082 0.13 -0.21 0.12 number of scf cycles = 49 number of bfgs steps = 47 enthalpy old = -595.2402488291 Ry enthalpy new = -595.2402579828 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0050610453 bohr new conv_thr = 1.0E-14 Ry new unit-cell volume = 614.47797 a.u.^3 ( 91.05624 Ang^3 ) density = 4.23670 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.217942766 -0.543157855 0.622351226 0.238011195 0.535402016 0.621859796 -0.712982018 -0.524739662 0.959825286 ATOMIC_POSITIONS (crystal) Ca 0.2498567179 0.7499159582 0.4996869895 Ca 0.7501432821 0.2500840418 0.5003130105 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.4990287514 0.7495450991 0.7503996334 O 0.2499181253 0.2501616213 -0.0001434776 O -0.0015187194 0.2494598065 0.7504029704 O 1.0015187194 0.7505401935 0.2495970296 O 0.7500818747 0.7498383787 0.0001434776 O 0.5009712486 0.2504549009 0.2496003666 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.01140, renormalised to 64.00000 total cpu time spent up to now is 47306.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.2 total cpu time spent up to now is 47431.5 secs total energy = -595.24025860 Ry Harris-Foulkes estimate = -595.23474694 Ry estimated scf accuracy < 0.00001316 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.3 total cpu time spent up to now is 47500.9 secs total energy = -595.24026184 Ry Harris-Foulkes estimate = -595.24026868 Ry estimated scf accuracy < 0.00001268 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.1 total cpu time spent up to now is 47550.6 secs total energy = -595.24026422 Ry Harris-Foulkes estimate = -595.24026429 Ry estimated scf accuracy < 0.00000017 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 4.6 total cpu time spent up to now is 47632.7 secs total energy = -595.24026450 Ry Harris-Foulkes estimate = -595.24026441 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.7 total cpu time spent up to now is 47690.0 secs total energy = -595.24026451 Ry Harris-Foulkes estimate = -595.24026453 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 47744.2 secs total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.98E-12, avg # of iterations = 3.3 total cpu time spent up to now is 47806.4 secs total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.90E-13, avg # of iterations = 3.7 total cpu time spent up to now is 47872.3 secs total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 8.0E-11 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.0 total cpu time spent up to now is 47923.3 secs total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47958.4 secs total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 9.7E-14 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 47993.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 11.0314 ! total energy = -595.24026452 Ry Harris-Foulkes estimate = -595.24026452 Ry estimated scf accuracy < 7.6E-15 Ry total all-electron energy = -4770.134717 Ry The total energy is the sum of the following terms: one-electron contribution = -33.85362487 Ry hartree contribution = 63.26195496 Ry xc contribution = -81.82392025 Ry ewald contribution = -310.12776671 Ry one-center paw contrib. = -232.69690765 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000843 -0.00063501 0.00040913 atom 2 type 1 force = -0.00000843 0.00063501 -0.00040913 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00012724 0.00035700 -0.00007736 atom 6 type 3 force = -0.00014271 -0.00003160 0.00001538 atom 7 type 3 force = 0.00026219 -0.00025990 0.00034269 atom 8 type 3 force = -0.00026219 0.00025990 -0.00034269 atom 9 type 3 force = 0.00014271 0.00003160 -0.00001538 atom 10 type 3 force = -0.00012724 -0.00035700 0.00007736 Total force = 0.001411 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.58 -0.00000143 0.00000061 -0.00000018 -0.21 0.09 -0.03 0.00000061 -0.00000619 -0.00000171 0.09 -0.91 -0.25 -0.00000018 -0.00000171 -0.00000422 -0.03 -0.25 -0.62 number of scf cycles = 50 number of bfgs steps = 48 enthalpy old = -595.2402579828 Ry enthalpy new = -595.2402645210 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0035029563 bohr The maximum number of steps has been reached. End of BFGS Geometry Optimization new unit-cell volume = 614.49067 a.u.^3 ( 91.05812 Ang^3 ) density = 4.23661 g/cm^3 CELL_PARAMETERS (alat= 9.53933752) 0.217661574 -0.542975060 0.622589280 0.238277165 0.535558399 0.621702547 -0.713267836 -0.525194063 0.960035534 ATOMIC_POSITIONS (crystal) Ca 0.2498653262 0.7499833504 0.4999138420 Ca 0.7501346738 0.2500166496 0.5000861580 Si 0.0000000000 0.0000000000 0.0000000000 Si 0.5000000000 0.5000000000 0.0000000000 O 0.4992156902 0.7493042146 0.7503634831 O 0.2499889445 0.2500727565 -0.0000973449 O -0.0011459301 0.2491970745 0.7504267625 O 1.0011459301 0.7508029255 0.2495732375 O 0.7500110555 0.7499272435 0.0000973449 O 0.5007843098 0.2506957854 0.2496365169 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000011 extrapolated charge 64.00132, renormalised to 64.00000 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ init_run : 22.33s CPU 22.72s WALL ( 1 calls) electrons : 46401.57s CPU 46970.50s WALL ( 50 calls) update_pot : 51.90s CPU 52.02s WALL ( 50 calls) forces : 333.68s CPU 334.37s WALL ( 50 calls) stress : 538.65s CPU 539.41s WALL ( 50 calls) Called by init_run: wfcinit : 21.24s CPU 21.61s WALL ( 1 calls) potinit : 0.28s CPU 0.28s WALL ( 1 calls) hinit0 : 0.74s CPU 0.76s WALL ( 1 calls) Called by electrons: c_bands : 41913.51s CPU 42407.01s WALL ( 799 calls) sum_band : 4421.16s CPU 4494.31s WALL ( 799 calls) v_of_rho : 1.56s CPU 1.62s WALL ( 840 calls) newd : 28.99s CPU 29.09s WALL ( 840 calls) PAW_pot : 40.96s CPU 41.20s WALL ( 890 calls) mix_rho : 1.28s CPU 1.34s WALL ( 799 calls) Called by c_bands: init_us_2 : 333.88s CPU 340.44s WALL ( 874500 calls) cegterg : 41221.61s CPU 41700.37s WALL ( 399500 calls) Called by sum_band: sum_band:bec : 39.97s CPU 40.13s WALL ( 424500 calls) addusdens : 26.16s CPU 26.38s WALL ( 799 calls) Called by *egterg: h_psi : 23866.74s CPU 24301.30s WALL ( 1748743 calls) s_psi : 2582.59s CPU 2591.57s WALL ( 1748743 calls) g_psi : 53.21s CPU 53.45s WALL ( 1348743 calls) cdiaghg : 7326.27s CPU 7342.24s WALL ( 1718743 calls) Called by h_psi: h_psi:calbec : 3272.57s CPU 3296.93s WALL ( 1748743 calls) vloc_psi : 17943.90s CPU 18346.37s WALL ( 1748743 calls) add_vuspsi : 2589.58s CPU 2597.31s WALL ( 1748743 calls) General routines calbec : 4724.64s CPU 4755.96s WALL ( 2298243 calls) fft : 3.01s CPU 3.14s WALL ( 3821 calls) ffts : 0.39s CPU 0.41s WALL ( 799 calls) fftw : 19762.83s CPU 20205.37s WALL (89458724 calls) davcio : 0.05s CPU 19.90s WALL ( 500 calls) Parallel routines fft_scatt_xy : 1386.59s CPU 1415.76s WALL (89463344 calls) fft_scatt_yz : 4242.82s CPU 4338.18s WALL (89463344 calls) PWSCF : 13h10m CPU 13h21m WALL This run was terminated on: 14: 6:21 16Nov2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------