Program PWSCF v.4.3.2 starts on 17Mar2015 at 20:30:54 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 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 Waiting for input... Reading input from stdin 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 1678 676 192 93387 23680 3694 Max 1679 677 193 93388 23685 3695 Sum 3357 1353 385 186775 47365 7389 bravais-lattice index = 6 lattice parameter (alat) = 7.2574 a.u. unit-cell volume = 488.7608 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PW91 ( 1 1 2 2 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 7.257409 celldm(2)= 0.000000 celldm(3)= 1.278650 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.278650 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.782075 ) PseudoPot. # 1 for O read from file: /home/mojtaba/Desktop/pseudopotentials/2.pw91/O.pw91-n-rrkjus_psl.0.1.UPF MD5 check sum: bcb319fda9b1d57b75e4a4562851a424 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 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 PseudoPot. # 2 for Ti read from file: /home/mojtaba/Desktop/pseudopotentials/2.pw91/Ti.pw91-spn-rrkjus_psl.0.3.1.UPF MD5 check sum: 22b0bf1368bc5c44e6a5f82587dc553e Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1177 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. # 3 for Ba read from file: /home/mojtaba/Desktop/pseudopotentials/2.pw91/Ba.pw91-spn-rrkjus_psl.0.2.3.UPF MD5 check sum: 91d4faf9cdd31935f5d0acd1583551f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1251 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) Ba 10.00 137.32700 Ba( 1.00) 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.0000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 Ti tau( 4) = ( 0.5000000 0.5000000 0.5000000 ) 5 Ba tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.3910374), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000 k( 4) = ( 0.0000000 -0.5000000 -0.3910374), wk = 0.5000000 k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 -0.5000000 -0.3910374), wk = 0.2500000 Dense grid: 186775 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 47365 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 2987, 20) NL pseudopotentials 2.73 Mb ( 2987, 60) Each V/rho on FFT grid 3.56 Mb ( 233280) Each G-vector array 0.71 Mb ( 93388) G-vector shells 0.08 Mb ( 10238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 2987, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 28.48 Mb ( 233280, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 39.98046, renormalised to 40.00000 Starting wfc are 33 atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 16.4 secs total energy = -279.08330447 Ry Harris-Foulkes estimate = -280.97816509 Ry estimated scf accuracy < 2.38086898 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 5.5 total cpu time spent up to now is 25.1 secs total energy = -275.72925410 Ry Harris-Foulkes estimate = -283.87206774 Ry estimated scf accuracy < 34.20257832 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 5.3 total cpu time spent up to now is 33.2 secs total energy = -279.98534893 Ry Harris-Foulkes estimate = -280.50701418 Ry estimated scf accuracy < 1.55806253 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 2.3 total cpu time spent up to now is 39.5 secs total energy = -280.05902374 Ry Harris-Foulkes estimate = -280.12427897 Ry estimated scf accuracy < 0.34005026 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.7 total cpu time spent up to now is 46.0 secs total energy = -280.27746735 Ry Harris-Foulkes estimate = -280.29958463 Ry estimated scf accuracy < 0.17960639 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 1.7 total cpu time spent up to now is 52.3 secs total energy = -280.24119799 Ry Harris-Foulkes estimate = -280.28262567 Ry estimated scf accuracy < 0.11622084 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 3.3 total cpu time spent up to now is 59.2 secs total energy = -280.29791175 Ry Harris-Foulkes estimate = -280.29960078 Ry estimated scf accuracy < 0.03517697 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-05, avg # of iterations = 2.2 total cpu time spent up to now is 65.4 secs total energy = -280.29275363 Ry Harris-Foulkes estimate = -280.29907262 Ry estimated scf accuracy < 0.03257388 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 2.2 total cpu time spent up to now is 71.9 secs total energy = -280.29115960 Ry Harris-Foulkes estimate = -280.29435092 Ry estimated scf accuracy < 0.01133378 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.2 total cpu time spent up to now is 78.6 secs total energy = -280.29234200 Ry Harris-Foulkes estimate = -280.29297970 Ry estimated scf accuracy < 0.00157756 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 3.7 total cpu time spent up to now is 85.9 secs total energy = -280.29289296 Ry Harris-Foulkes estimate = -280.29297680 Ry estimated scf accuracy < 0.00063700 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.0 total cpu time spent up to now is 92.2 secs total energy = -280.29279300 Ry Harris-Foulkes estimate = -280.29293499 Ry estimated scf accuracy < 0.00040295 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.0 total cpu time spent up to now is 98.8 secs total energy = -280.29282852 Ry Harris-Foulkes estimate = -280.29283573 Ry estimated scf accuracy < 0.00002919 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 106.2 secs total energy = -280.29283771 Ry Harris-Foulkes estimate = -280.29283982 Ry estimated scf accuracy < 0.00000764 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 112.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -46.9888 -23.4428 -23.4428 -23.1719 -16.4537 -8.8655 -8.1558 -6.7909 -1.6892 -1.4114 -1.4114 5.9542 5.9542 6.2318 6.9470 7.4776 7.4776 7.7300 8.2644 8.2644 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -46.9887 -23.4427 -23.4427 -23.1757 -16.4366 -8.9619 -8.1526 -6.7440 -1.4168 -1.3909 -1.3909 5.8010 5.8010 6.0505 6.5402 6.7572 7.4714 7.4714 8.1102 8.1102 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -46.9866 -23.5450 -23.4389 -23.1667 -16.3080 -8.6657 -7.7246 -7.1360 -1.6348 -1.1758 -1.1623 4.1022 5.3845 5.8993 5.9346 6.1847 6.4786 7.5025 7.6844 7.7515 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -46.9866 -23.5446 -23.4388 -23.1699 -16.3012 -8.6134 -7.7846 -7.1284 -1.5628 -1.2680 -1.1468 4.0573 4.9480 5.7693 6.2645 6.2962 6.7948 6.9783 7.2503 8.0466 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -46.9845 -23.5390 -23.5390 -23.1623 -16.2055 -7.7845 -7.7845 -6.9488 -2.0400 -2.0400 -1.6890 3.9617 4.2107 4.2163 5.6563 5.6563 7.2178 8.5289 8.5289 13.0182 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -46.9844 -23.5388 -23.5388 -23.1655 -16.1997 -7.7583 -7.7583 -6.8826 -2.1961 -2.1961 -1.9165 3.9387 4.2118 4.7893 6.0902 6.0902 6.4948 8.6753 8.6753 13.3871 ! total energy = -280.29283800 Ry Harris-Foulkes estimate = -280.29283862 Ry estimated scf accuracy < 0.00000071 Ry The total energy is the sum of the following terms: one-electron contribution = -108.05500607 Ry hartree contribution = 76.14538099 Ry xc contribution = -61.64802434 Ry ewald contribution = -186.73518859 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.06470080 atom 2 type 1 force = 0.00000000 0.00000000 0.06470080 atom 3 type 1 force = 0.00000000 0.00000000 0.00605613 atom 4 type 2 force = 0.00000000 0.00000000 -0.05735914 atom 5 type 3 force = 0.00000000 0.00000000 -0.07809859 Total force = 0.133411 Total SCF correction = 0.001697 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 140.52 0.00130560 0.00000000 0.00000000 192.06 0.00 0.00 0.00000000 0.00130560 0.00000000 0.00 192.06 0.00 0.00000000 0.00000000 0.00025445 0.00 0.00 37.43 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -280.2928379993 Ry new trust radius = 0.0780985910 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.508915139 O 0.500000000 0.000000000 0.508915139 O 0.500000000 0.500000000 0.000834475 Ti 0.500000000 0.500000000 0.492096471 Ba 0.000000000 0.000000000 -0.010761223 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 143.4 secs per-process dynamical memory: 54.6 Mb 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 154.2 secs total energy = -280.30996471 Ry Harris-Foulkes estimate = -280.31192109 Ry estimated scf accuracy < 0.00283389 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 3.7 total cpu time spent up to now is 161.8 secs total energy = -280.31003345 Ry Harris-Foulkes estimate = -280.31181327 Ry estimated scf accuracy < 0.00357073 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 3.8 total cpu time spent up to now is 168.9 secs total energy = -280.31083223 Ry Harris-Foulkes estimate = -280.31123031 Ry estimated scf accuracy < 0.00109428 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 3.7 total cpu time spent up to now is 175.7 secs total energy = -280.31100959 Ry Harris-Foulkes estimate = -280.31104355 Ry estimated scf accuracy < 0.00007206 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 4.0 total cpu time spent up to now is 182.9 secs total energy = -280.31103485 Ry Harris-Foulkes estimate = -280.31104258 Ry estimated scf accuracy < 0.00002003 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 189.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -46.8618 -23.3172 -23.3172 -23.0729 -16.5598 -8.7763 -8.0599 -6.9245 -1.8092 -1.5073 -1.5073 6.0344 6.0344 6.2931 7.0563 7.5340 7.5340 7.5508 8.0808 8.0808 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -46.8618 -23.3171 -23.3171 -23.0769 -16.5429 -8.8764 -8.0566 -6.8796 -1.5250 -1.4876 -1.4876 5.8757 5.8757 5.9768 6.5525 6.8498 7.5313 7.5313 7.9485 7.9485 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -46.8596 -23.4198 -23.3133 -23.0677 -16.4198 -8.5644 -7.6295 -7.2626 -1.7286 -1.2956 -1.2722 4.1998 5.4359 5.9204 6.0317 6.2354 6.4990 7.3245 7.5657 7.6085 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -46.8596 -23.4194 -23.3132 -23.0710 -16.4133 -8.5028 -7.6932 -7.2632 -1.6456 -1.4066 -1.2440 4.1561 4.9557 5.8622 6.2658 6.3209 6.8459 6.9650 7.0872 7.9333 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -46.8575 -23.4139 -23.4139 -23.0633 -16.3212 -7.6739 -7.6739 -7.0818 -2.1751 -2.1751 -1.7224 4.0585 4.2099 4.3156 5.6566 5.6566 7.1208 8.3907 8.3907 13.1014 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -46.8574 -23.4137 -23.4137 -23.0666 -16.3155 -7.6452 -7.6452 -7.0167 -2.3336 -2.3336 -1.9499 4.0422 4.3166 4.7914 6.0965 6.0965 6.4109 8.5470 8.5470 13.5054 ! total energy = -280.31103831 Ry Harris-Foulkes estimate = -280.31103854 Ry estimated scf accuracy < 0.00000045 Ry The total energy is the sum of the following terms: one-electron contribution = -107.00204018 Ry hartree contribution = 75.61749911 Ry xc contribution = -61.63728479 Ry ewald contribution = -187.28921245 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.07036913 atom 2 type 1 force = 0.00000000 0.00000000 0.07036913 atom 3 type 1 force = 0.00000000 0.00000000 -0.00054557 atom 4 type 2 force = 0.00000000 0.00000000 -0.07214702 atom 5 type 3 force = 0.00000000 0.00000000 -0.06804566 Total force = 0.140497 Total SCF correction = 0.001296 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 132.37 0.00121736 0.00000000 0.00000000 179.08 0.00 0.00 0.00000000 0.00121736 0.00000000 0.00 179.08 0.00 0.00000000 0.00000000 0.00026487 0.00 0.00 38.96 number of scf cycles = 2 number of bfgs steps = 1 energy old = -280.2928379993 Ry energy new = -280.3110383078 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.767 new trust radius = 0.1171478864 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.519658024 O 0.500000000 0.000000000 0.519658024 O 0.500000000 0.500000000 0.003180105 Ti 0.500000000 0.500000000 0.484406904 Ba 0.000000000 0.000000000 -0.026903057 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 220.8 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 231.6 secs total energy = -280.33222645 Ry Harris-Foulkes estimate = -280.33481354 Ry estimated scf accuracy < 0.00386875 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 239.0 secs total energy = -280.33248109 Ry Harris-Foulkes estimate = -280.33447283 Ry estimated scf accuracy < 0.00381529 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-06, avg # of iterations = 3.8 total cpu time spent up to now is 246.0 secs total energy = -280.33332469 Ry Harris-Foulkes estimate = -280.33389169 Ry estimated scf accuracy < 0.00153976 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-06, avg # of iterations = 4.0 total cpu time spent up to now is 252.8 secs total energy = -280.33358624 Ry Harris-Foulkes estimate = -280.33362813 Ry estimated scf accuracy < 0.00008996 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.0 total cpu time spent up to now is 260.2 secs total energy = -280.33361069 Ry Harris-Foulkes estimate = -280.33362232 Ry estimated scf accuracy < 0.00002944 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 4.8 total cpu time spent up to now is 267.3 secs total energy = -280.42576382 Ry Harris-Foulkes estimate = -280.42577773 Ry estimated scf accuracy < 0.02431952 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 273.6 secs total energy = -280.42576468 Ry Harris-Foulkes estimate = -280.42576402 Ry estimated scf accuracy < 0.02426997 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 279.6 secs total energy = -280.42578599 Ry Harris-Foulkes estimate = -280.42576475 Ry estimated scf accuracy < 0.02425701 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 285.7 secs total energy = -280.42589397 Ry Harris-Foulkes estimate = -280.42578604 Ry estimated scf accuracy < 0.02427552 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 291.8 secs total energy = -280.42616490 Ry Harris-Foulkes estimate = -280.42589426 Ry estimated scf accuracy < 0.02456113 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 2.3 total cpu time spent up to now is 298.0 secs total energy = -280.42417751 Ry Harris-Foulkes estimate = -280.42616761 Ry estimated scf accuracy < 0.02568788 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 4.5 total cpu time spent up to now is 306.9 secs total energy = -280.42438479 Ry Harris-Foulkes estimate = -280.42430231 Ry estimated scf accuracy < 0.01836355 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 313.0 secs total energy = -280.42181538 Ry Harris-Foulkes estimate = -280.42438499 Ry estimated scf accuracy < 0.01857265 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 4.7 total cpu time spent up to now is 322.0 secs total energy = -280.41787493 Ry Harris-Foulkes estimate = -280.42209408 Ry estimated scf accuracy < 0.00955915 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 8.3 total cpu time spent up to now is 332.4 secs total energy = -280.49721564 Ry Harris-Foulkes estimate = -280.49095791 Ry estimated scf accuracy < 0.02078752 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 6.5 total cpu time spent up to now is 343.0 secs total energy = -280.49209786 Ry Harris-Foulkes estimate = -280.50060767 Ry estimated scf accuracy < 0.06230541 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 5.2 total cpu time spent up to now is 352.7 secs total energy = -280.49178551 Ry Harris-Foulkes estimate = -280.49326116 Ry estimated scf accuracy < 0.03201483 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 4.2 total cpu time spent up to now is 361.5 secs total energy = -280.49128050 Ry Harris-Foulkes estimate = -280.49191129 Ry estimated scf accuracy < 0.02516293 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 3.8 total cpu time spent up to now is 368.9 secs total energy = -280.49108422 Ry Harris-Foulkes estimate = -280.49130256 Ry estimated scf accuracy < 0.02267045 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 2.5 total cpu time spent up to now is 375.6 secs total energy = -280.49117633 Ry Harris-Foulkes estimate = -280.49108702 Ry estimated scf accuracy < 0.02178501 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 381.6 secs total energy = -280.49112534 Ry Harris-Foulkes estimate = -280.49117693 Ry estimated scf accuracy < 0.02201984 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 387.7 secs total energy = -280.48463833 Ry Harris-Foulkes estimate = -280.49112565 Ry estimated scf accuracy < 0.02188570 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 7.2 total cpu time spent up to now is 398.3 secs total energy = -280.48585162 Ry Harris-Foulkes estimate = -280.48642673 Ry estimated scf accuracy < 0.00148573 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 4.8 total cpu time spent up to now is 407.6 secs total energy = -280.48611431 Ry Harris-Foulkes estimate = -280.48613582 Ry estimated scf accuracy < 0.00005868 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 3.7 total cpu time spent up to now is 414.7 secs total energy = -280.48612229 Ry Harris-Foulkes estimate = -280.48612359 Ry estimated scf accuracy < 0.00000335 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.5 total cpu time spent up to now is 421.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.5212 -23.9311 -23.8022 -23.8022 -16.6968 -8.1416 -7.4376 -7.3620 -1.8802 -1.6649 -1.6649 6.2873 6.6097 6.6097 7.2001 7.2001 7.2572 7.5878 8.5597 8.5597 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.5212 -23.9346 -23.8021 -23.8021 -16.6817 -8.2335 -7.4211 -7.3581 -1.6495 -1.6495 -1.5671 5.7016 6.4666 6.4666 6.5981 7.1084 7.1084 7.3173 8.5136 8.5136 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.5193 -23.9267 -23.8872 -23.7989 -16.5608 -8.1772 -7.4808 -6.9644 -1.7671 -1.5212 -1.4197 4.5922 5.4673 5.9227 6.0304 6.7221 7.1011 7.3263 7.4184 7.5936 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5193 -23.9298 -23.8868 -23.7988 -16.5550 -8.0308 -7.5616 -7.0411 -1.6518 -1.6456 -1.3954 4.5532 4.9408 5.7468 6.0038 6.5367 7.3258 7.3599 7.5825 7.8998 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.5174 -23.9230 -23.8824 -23.8824 -16.4644 -7.6368 -7.0044 -7.0044 -2.3658 -2.3658 -1.6860 4.4723 4.6916 4.7622 5.8134 5.8134 6.5455 8.0012 8.0012 9.3271 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5174 -23.9259 -23.8822 -23.8822 -16.4592 -7.5748 -6.9641 -6.9641 -2.5366 -2.5366 -1.8920 4.4814 4.6929 5.3447 5.8221 6.2201 6.2201 8.2433 8.2433 9.3370 ! total energy = -280.48612319 Ry Harris-Foulkes estimate = -280.48612328 Ry estimated scf accuracy < 0.00000013 Ry The total energy is the sum of the following terms: one-electron contribution = -105.34588878 Ry hartree contribution = 74.62990596 Ry xc contribution = -61.60617046 Ry ewald contribution = -188.16396990 Ry convergence has been achieved in 26 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.05845825 atom 2 type 1 force = 0.00000000 0.00000000 0.05845825 atom 3 type 1 force = 0.00000000 0.00000000 0.01711087 atom 4 type 2 force = 0.00000000 0.00000000 -0.09949475 atom 5 type 3 force = 0.00000000 0.00000000 -0.03453263 Total force = 0.134979 Total SCF correction = 0.001283 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 61.92 0.00077046 0.00000000 0.00000000 113.34 0.00 0.00 0.00000000 0.00077046 0.00000000 0.00 113.34 0.00 0.00000000 0.00000000 -0.00027813 0.00 0.00 -40.91 number of scf cycles = 3 number of bfgs steps = 2 energy old = -280.3110383078 Ry energy new = -280.4861231867 Ry CASE: energy _new < energy _old new trust radius = 0.1757218297 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.536740440 O 0.500000000 0.000000000 0.536740440 O 0.500000000 0.500000000 0.011122966 Ti 0.500000000 0.500000000 0.466511963 Ba 0.000000000 0.000000000 -0.051115809 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 452.6 secs per-process dynamical memory: 54.6 Mb 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 464.6 secs total energy = -280.50445967 Ry Harris-Foulkes estimate = -280.51518571 Ry estimated scf accuracy < 0.01518759 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.7 total cpu time spent up to now is 472.2 secs total energy = -280.50421701 Ry Harris-Foulkes estimate = -280.51535158 Ry estimated scf accuracy < 0.02354356 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.3 total cpu time spent up to now is 479.3 secs total energy = -280.50938088 Ry Harris-Foulkes estimate = -280.51128454 Ry estimated scf accuracy < 0.00527733 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.2 total cpu time spent up to now is 486.1 secs total energy = -280.51033117 Ry Harris-Foulkes estimate = -280.51034692 Ry estimated scf accuracy < 0.00006718 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.2 total cpu time spent up to now is 493.7 secs total energy = -280.51035925 Ry Harris-Foulkes estimate = -280.51036844 Ry estimated scf accuracy < 0.00002033 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 500.8 secs total energy = -280.51036468 Ry Harris-Foulkes estimate = -280.51036670 Ry estimated scf accuracy < 0.00000703 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.7 total cpu time spent up to now is 507.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.1609 -23.7150 -23.4378 -23.4378 -16.9241 -8.0139 -7.5933 -7.1081 -2.0901 -1.8860 -1.8860 6.2124 6.6092 6.6092 6.7348 6.7348 7.0007 7.6863 8.7145 8.7145 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.1609 -23.7189 -23.4377 -23.4377 -16.9091 -8.0587 -7.6401 -7.1037 -1.8729 -1.8729 -1.7537 5.3989 6.4787 6.4787 6.6741 6.6741 6.7079 7.3753 8.6730 8.6730 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.1590 -23.7103 -23.5216 -23.4345 -16.7952 -8.2712 -7.3751 -6.7854 -1.9626 -1.8189 -1.6456 4.9476 5.3166 5.7227 6.0050 6.9882 7.0121 7.2430 7.2557 7.6357 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.1590 -23.7136 -23.5212 -23.4344 -16.7900 -8.1408 -7.4347 -6.8699 -1.9596 -1.8324 -1.6230 4.8360 4.9209 5.6296 5.6389 6.8089 7.2746 7.4030 7.6945 7.9357 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.1571 -23.7063 -23.5169 -23.5169 -16.7025 -7.8913 -6.8146 -6.8146 -2.6183 -2.6183 -1.8166 4.7537 4.9178 5.1284 5.7656 5.7656 6.3471 7.8037 7.8037 9.5706 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.1570 -23.7094 -23.5167 -23.5167 -16.6975 -7.8316 -6.7682 -6.7682 -2.7916 -2.7916 -2.0145 4.8104 5.1299 5.5207 5.6169 6.1548 6.1548 8.0663 8.0663 9.5819 ! total energy = -280.51036591 Ry Harris-Foulkes estimate = -280.51036608 Ry estimated scf accuracy < 0.00000023 Ry The total energy is the sum of the following terms: one-electron contribution = -104.37116920 Ry hartree contribution = 74.19379031 Ry xc contribution = -61.61992000 Ry ewald contribution = -188.71306702 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.04018126 atom 2 type 1 force = 0.00000000 0.00000000 0.04018126 atom 3 type 1 force = 0.00000000 0.00000000 -0.05924177 atom 4 type 2 force = 0.00000000 0.00000000 0.01697504 atom 5 type 3 force = 0.00000000 0.00000000 -0.03809580 Total force = 0.092077 Total SCF correction = 0.001203 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 60.44 0.00052421 0.00000000 0.00000000 77.11 0.00 0.00 0.00000000 0.00052421 0.00000000 0.00 77.11 0.00 0.00000000 0.00000000 0.00018422 0.00 0.00 27.10 number of scf cycles = 4 number of bfgs steps = 3 energy old = -280.4861231867 Ry energy new = -280.5103659082 Ry CASE: energy _new < energy _old new trust radius = 0.1743763154 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.555654263 O 0.500000000 0.000000000 0.555654263 O 0.500000000 0.500000000 0.007533103 Ti 0.500000000 0.500000000 0.456301533 Ba 0.000000000 0.000000000 -0.075143162 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 538.7 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.5 total cpu time spent up to now is 550.4 secs total energy = -280.51954398 Ry Harris-Foulkes estimate = -280.52658230 Ry estimated scf accuracy < 0.01013382 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 557.3 secs total energy = -280.52217514 Ry Harris-Foulkes estimate = -280.52399057 Ry estimated scf accuracy < 0.00297743 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 564.2 secs total energy = -280.52292787 Ry Harris-Foulkes estimate = -280.52298357 Ry estimated scf accuracy < 0.00010801 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 4.0 total cpu time spent up to now is 571.6 secs total energy = -280.52294541 Ry Harris-Foulkes estimate = -280.52299133 Ry estimated scf accuracy < 0.00011556 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 578.4 secs total energy = -280.52297001 Ry Harris-Foulkes estimate = -280.52297313 Ry estimated scf accuracy < 0.00001146 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.5 total cpu time spent up to now is 585.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.0737 -23.6790 -23.3354 -23.3354 -17.0079 -8.0095 -7.5511 -6.9398 -2.1756 -1.9592 -1.9592 6.1398 6.3163 6.3163 6.7513 6.7513 6.9052 7.6559 8.8115 8.8115 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.0737 -23.6831 -23.3353 -23.3353 -16.9925 -8.0046 -7.6595 -6.9351 -1.9476 -1.9476 -1.8200 5.2511 6.2516 6.2516 6.6492 6.6492 6.7393 7.3254 8.7700 8.7700 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.0718 -23.6742 -23.4142 -23.3323 -16.8824 -8.3187 -7.2507 -6.7231 -2.0374 -1.9403 -1.7245 5.2112 5.3250 5.6088 6.0742 6.8049 7.0789 7.2028 7.3852 7.6062 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.0718 -23.6776 -23.4137 -23.3322 -16.8775 -8.1917 -7.3050 -6.8104 -2.0915 -1.9029 -1.7023 4.8542 5.1552 5.4803 5.6388 6.9808 7.1995 7.4012 7.7644 7.9679 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.0699 -23.6701 -23.4098 -23.4098 -16.7910 -7.9805 -6.7466 -6.7466 -2.7030 -2.7030 -1.8592 4.9529 5.0255 5.4920 5.7706 5.7706 6.2811 7.7430 7.7430 9.6997 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.0699 -23.6733 -23.4096 -23.4096 -16.7861 -7.9210 -6.6989 -6.6989 -2.8748 -2.8748 -2.0553 4.9949 5.4938 5.5777 5.6544 6.1683 6.1683 7.9869 7.9869 9.7118 ! total energy = -280.52297186 Ry Harris-Foulkes estimate = -280.52297238 Ry estimated scf accuracy < 0.00000078 Ry The total energy is the sum of the following terms: one-electron contribution = -100.54379628 Ry hartree contribution = 72.26939068 Ry xc contribution = -61.58577032 Ry ewald contribution = -190.66279594 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.01493701 atom 2 type 1 force = 0.00000000 0.00000000 0.01493701 atom 3 type 1 force = 0.00000000 0.00000000 -0.08261406 atom 4 type 2 force = 0.00000000 0.00000000 0.09965267 atom 5 type 3 force = 0.00000000 0.00000000 -0.04691264 Total force = 0.139294 Total SCF correction = 0.001022 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 40.69 0.00028269 0.00000000 0.00000000 41.58 0.00 0.00 0.00000000 0.00028269 0.00000000 0.00 41.58 0.00 0.00000000 0.00000000 0.00026436 0.00 0.00 38.89 number of scf cycles = 5 number of bfgs steps = 4 energy old = -280.5103659082 Ry energy new = -280.5229718561 Ry CASE: energy _new < energy _old new trust radius = 0.2318643481 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.580665472 O 0.500000000 0.000000000 0.580665472 O 0.500000000 0.500000000 -0.006649780 Ti 0.500000000 0.500000000 0.452410640 Ba 0.000000000 0.000000000 -0.107091804 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 616.0 secs per-process dynamical memory: 54.6 Mb 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 627.9 secs total energy = -280.52651700 Ry Harris-Foulkes estimate = -280.54583237 Ry estimated scf accuracy < 0.02536657 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 635.5 secs total energy = -280.52276783 Ry Harris-Foulkes estimate = -280.54923678 Ry estimated scf accuracy < 0.06339105 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 3.8 total cpu time spent up to now is 642.7 secs total energy = -280.53605275 Ry Harris-Foulkes estimate = -280.53990589 Ry estimated scf accuracy < 0.01142587 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 3.3 total cpu time spent up to now is 649.4 secs total energy = -280.53768306 Ry Harris-Foulkes estimate = -280.53776817 Ry estimated scf accuracy < 0.00020105 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 4.2 total cpu time spent up to now is 656.8 secs total energy = -280.53779932 Ry Harris-Foulkes estimate = -280.53781048 Ry estimated scf accuracy < 0.00002426 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 3.8 total cpu time spent up to now is 664.3 secs total energy = -280.53780520 Ry Harris-Foulkes estimate = -280.53780905 Ry estimated scf accuracy < 0.00001040 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 3.8 total cpu time spent up to now is 671.3 secs total energy = -280.53780701 Ry Harris-Foulkes estimate = -280.53780801 Ry estimated scf accuracy < 0.00000305 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-09, avg # of iterations = 3.7 total cpu time spent up to now is 678.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.2629 -23.7744 -23.5112 -23.5112 -16.9023 -7.9715 -7.5448 -6.8992 -2.0827 -1.8374 -1.8374 6.1208 6.1208 6.1684 6.8092 6.8439 6.8439 7.4496 8.7643 8.7643 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.2628 -23.7785 -23.5111 -23.5111 -16.8858 -7.9818 -7.6399 -6.8942 -1.8266 -1.8266 -1.7195 5.2327 6.0815 6.0815 6.7007 6.7213 6.7213 7.1352 8.7459 8.7459 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.2610 -23.7697 -23.5815 -23.5085 -16.7763 -8.2613 -7.2286 -6.8217 -1.9468 -1.8486 -1.6092 5.3477 5.5891 5.7855 6.1536 6.7179 6.7994 7.2500 7.4098 7.4731 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.2610 -23.7730 -23.5810 -23.5084 -16.7713 -8.1114 -7.3085 -6.9035 -2.0036 -1.8232 -1.5858 5.0566 5.2022 5.5613 5.8202 7.0107 7.0543 7.3116 7.8158 7.9027 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.2592 -23.7655 -23.5778 -23.5778 -16.6840 -7.9245 -6.8428 -6.8428 -2.5707 -2.5707 -1.7767 5.0354 5.0600 5.7558 5.9024 5.9024 6.3397 7.7661 7.7661 9.6642 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.2592 -23.7686 -23.5775 -23.5775 -16.6789 -7.8634 -6.8014 -6.8014 -2.7344 -2.7344 -1.9798 4.9327 5.7219 5.7579 5.7720 6.3773 6.3773 7.8919 7.8919 9.6761 ! total energy = -280.53780753 Ry Harris-Foulkes estimate = -280.53780755 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -94.27275954 Ry hartree contribution = 69.08286942 Ry xc contribution = -61.50665307 Ry ewald contribution = -193.84126434 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.01387965 atom 2 type 1 force = 0.00000000 0.00000000 -0.01387965 atom 3 type 1 force = 0.00000000 0.00000000 -0.02302453 atom 4 type 2 force = 0.00000000 0.00000000 0.10644551 atom 5 type 3 force = 0.00000000 0.00000000 -0.05566167 Total force = 0.123872 Total SCF correction = 0.000269 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -2.61 0.00002820 0.00000000 0.00000000 4.15 0.00 0.00 0.00000000 0.00002820 0.00000000 0.00 4.15 0.00 0.00000000 0.00000000 -0.00010956 0.00 0.00 -16.12 number of scf cycles = 6 number of bfgs steps = 5 energy old = -280.5229718561 Ry energy new = -280.5378075282 Ry CASE: energy _new < energy _old new trust radius = 0.1598724799 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.593793774 O 0.500000000 0.000000000 0.593793774 O 0.500000000 0.500000000 -0.014297840 Ti 0.500000000 0.500000000 0.455830962 Ba 0.000000000 0.000000000 -0.129120670 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 708.7 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.2 total cpu time spent up to now is 719.9 secs total energy = -280.53960213 Ry Harris-Foulkes estimate = -280.54774169 Ry estimated scf accuracy < 0.01055156 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 4.0 total cpu time spent up to now is 727.6 secs total energy = -280.53655142 Ry Harris-Foulkes estimate = -280.55168584 Ry estimated scf accuracy < 0.04134961 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 4.0 total cpu time spent up to now is 735.2 secs total energy = -280.54421896 Ry Harris-Foulkes estimate = -280.54538904 Ry estimated scf accuracy < 0.00342596 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-06, avg # of iterations = 3.3 total cpu time spent up to now is 742.0 secs total energy = -280.54473019 Ry Harris-Foulkes estimate = -280.54476832 Ry estimated scf accuracy < 0.00010121 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 4.2 total cpu time spent up to now is 749.4 secs total energy = -280.54478837 Ry Harris-Foulkes estimate = -280.54479174 Ry estimated scf accuracy < 0.00000880 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.5 total cpu time spent up to now is 756.7 secs total energy = -280.54478990 Ry Harris-Foulkes estimate = -280.54479133 Ry estimated scf accuracy < 0.00000384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-09, avg # of iterations = 3.7 total cpu time spent up to now is 763.9 secs total energy = -280.54479043 Ry Harris-Foulkes estimate = -280.54479089 Ry estimated scf accuracy < 0.00000131 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 3.7 total cpu time spent up to now is 770.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4437 -23.8752 -23.6886 -23.6886 -16.7520 -7.9457 -7.5602 -6.9769 -1.9260 -1.6781 -1.6781 5.9961 5.9961 6.1907 6.7912 6.9859 6.9859 7.2685 8.6401 8.6401 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4437 -23.8792 -23.6885 -23.6885 -16.7345 -8.0176 -7.5856 -6.9721 -1.6673 -1.6673 -1.5720 5.2682 5.9743 5.9743 6.6657 6.8257 6.8257 6.9818 8.6606 8.6606 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4420 -23.8707 -23.7553 -23.6860 -16.6240 -8.1655 -7.2914 -6.9578 -1.8136 -1.7061 -1.4556 5.3161 5.8396 6.0183 6.1960 6.6083 6.7282 7.1657 7.2266 7.4644 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4419 -23.8740 -23.7548 -23.6859 -16.6188 -7.9772 -7.4126 -7.0328 -1.8591 -1.7033 -1.4308 5.1668 5.2148 5.6844 5.9160 6.9244 6.9864 7.2292 7.7824 7.8688 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4402 -23.8666 -23.7518 -23.7518 -16.5297 -7.8021 -6.9831 -6.9831 -2.3850 -2.3850 -1.6782 4.9688 5.0321 5.7644 5.9672 5.9672 6.4378 7.8403 7.8403 9.5365 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4402 -23.8696 -23.7516 -23.7516 -16.5245 -7.7391 -6.9475 -6.9475 -2.5434 -2.5434 -1.8884 4.8125 5.7062 5.7666 5.8990 6.5375 6.5375 7.8173 7.8173 9.5476 ! total energy = -280.54479064 Ry Harris-Foulkes estimate = -280.54479073 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -91.58399213 Ry hartree contribution = 67.69913565 Ry xc contribution = -61.46756835 Ry ewald contribution = -195.19236581 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.02468017 atom 2 type 1 force = 0.00000000 0.00000000 -0.02468017 atom 3 type 1 force = 0.00000000 0.00000000 0.02432427 atom 4 type 2 force = 0.00000000 0.00000000 0.07507554 atom 5 type 3 force = 0.00000000 0.00000000 -0.05003947 Total force = 0.099751 Total SCF correction = 0.000681 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -24.07 -0.00007402 0.00000000 0.00000000 -10.89 0.00 0.00 0.00000000 -0.00007402 0.00000000 0.00 -10.89 0.00 0.00000000 0.00000000 -0.00034279 0.00 0.00 -50.43 number of scf cycles = 7 number of bfgs steps = 6 energy old = -280.5378075282 Ry energy new = -280.5447906426 Ry CASE: energy _new < energy _old new trust radius = 0.1306862538 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.599436244 O 0.500000000 0.000000000 0.599436244 O 0.500000000 0.500000000 -0.015454369 Ti 0.500000000 0.500000000 0.463709840 Ba 0.000000000 0.000000000 -0.147127960 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 801.7 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 total cpu time spent up to now is 812.6 secs total energy = -280.54927584 Ry Harris-Foulkes estimate = -280.55190906 Ry estimated scf accuracy < 0.00367329 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-06, avg # of iterations = 4.0 total cpu time spent up to now is 820.4 secs total energy = -280.54812382 Ry Harris-Foulkes estimate = -280.55361961 Ry estimated scf accuracy < 0.01537098 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-06, avg # of iterations = 4.0 total cpu time spent up to now is 827.7 secs total energy = -280.55089274 Ry Harris-Foulkes estimate = -280.55121301 Ry estimated scf accuracy < 0.00093992 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 3.3 total cpu time spent up to now is 834.6 secs total energy = -280.55104292 Ry Harris-Foulkes estimate = -280.55106196 Ry estimated scf accuracy < 0.00004920 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.8 total cpu time spent up to now is 841.9 secs total energy = -280.55106024 Ry Harris-Foulkes estimate = -280.55106803 Ry estimated scf accuracy < 0.00002080 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 849.0 secs total energy = -280.55106472 Ry Harris-Foulkes estimate = -280.55106538 Ry estimated scf accuracy < 0.00000303 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-09, avg # of iterations = 3.8 total cpu time spent up to now is 856.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.5675 -23.9467 -23.8149 -23.8149 -16.6264 -8.0026 -7.5115 -7.1132 -1.7798 -1.5463 -1.5463 5.9054 5.9054 6.1755 6.8230 7.1290 7.1290 7.1314 8.4907 8.4907 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.5674 -23.9506 -23.8148 -23.8148 -16.6084 -8.1204 -7.4797 -7.1086 -1.5351 -1.5351 -1.4419 5.3093 5.8916 5.8916 6.6340 6.8716 6.9250 6.9250 8.5580 8.5580 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.5657 -23.9424 -23.8816 -23.8124 -16.4969 -8.0810 -7.3697 -7.0942 -1.7017 -1.5976 -1.3317 5.1985 6.0570 6.2136 6.2518 6.4746 6.7741 7.0241 7.0453 7.4129 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5657 -23.9456 -23.8811 -23.8123 -16.4915 -7.8268 -7.5581 -7.1637 -1.7467 -1.6024 -1.3056 5.0865 5.3114 5.7981 5.9497 6.7901 6.9688 7.1578 7.6704 7.9019 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.5639 -23.9383 -23.8782 -23.8782 -16.4007 -7.6579 -7.1276 -7.1276 -2.2199 -2.2199 -1.6053 4.8321 4.9692 5.6153 5.9476 5.9476 6.5365 7.9428 7.9428 9.3785 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5639 -23.9413 -23.8780 -23.8780 -16.3953 -7.5929 -7.0959 -7.0959 -2.3767 -2.3767 -1.8207 4.6881 5.6174 5.6396 5.9457 6.6147 6.6147 7.7629 7.7629 9.3887 ! total energy = -280.55106538 Ry Harris-Foulkes estimate = -280.55106545 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = -91.04209318 Ry hartree contribution = 67.39803774 Ry xc contribution = -61.45693287 Ry ewald contribution = -195.45007706 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.02376680 atom 2 type 1 force = 0.00000000 0.00000000 -0.02376680 atom 3 type 1 force = 0.00000000 0.00000000 0.05076871 atom 4 type 2 force = 0.00000000 0.00000000 0.03089051 atom 5 type 3 force = 0.00000000 0.00000000 -0.03412563 Total force = 0.076328 Total SCF correction = 0.001388 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -31.60 -0.00011079 0.00000000 0.00000000 -16.30 0.00 0.00 0.00000000 -0.00011079 0.00000000 0.00 -16.30 0.00 0.00000000 0.00000000 -0.00042291 0.00 0.00 -62.21 number of scf cycles = 8 number of bfgs steps = 7 energy old = -280.5447906426 Ry energy new = -280.5510653754 Ry CASE: energy _new < energy _old new trust radius = 0.1001813845 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.597635581 O 0.500000000 0.000000000 0.597635581 O 0.500000000 0.500000000 -0.008926648 Ti 0.500000000 0.500000000 0.474587461 Ba 0.000000000 0.000000000 -0.160931976 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 886.6 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 total cpu time spent up to now is 897.7 secs total energy = -280.55640463 Ry Harris-Foulkes estimate = -280.55684351 Ry estimated scf accuracy < 0.00107076 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 905.4 secs total energy = -280.55621444 Ry Harris-Foulkes estimate = -280.55714495 Ry estimated scf accuracy < 0.00217360 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 913.2 secs total energy = -280.55670645 Ry Harris-Foulkes estimate = -280.55680342 Ry estimated scf accuracy < 0.00032384 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-07, avg # of iterations = 3.5 total cpu time spent up to now is 920.2 secs total energy = -280.55674829 Ry Harris-Foulkes estimate = -280.55676801 Ry estimated scf accuracy < 0.00004760 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 total cpu time spent up to now is 927.4 secs total energy = -280.55676049 Ry Harris-Foulkes estimate = -280.55676507 Ry estimated scf accuracy < 0.00001547 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 933.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.6086 -23.9663 -23.8638 -23.8638 -16.5702 -8.1026 -7.4319 -7.2610 -1.6928 -1.4840 -1.4840 5.8882 5.8882 6.1439 6.8745 7.0753 7.2209 7.2209 8.3664 8.3664 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.6086 -23.9702 -23.8636 -23.8636 -16.5519 -8.2361 -7.3733 -7.2567 -1.4722 -1.4722 -1.3730 5.3501 5.8707 5.8707 6.6006 6.8339 6.9858 6.9858 8.4698 8.4698 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.6068 -23.9621 -23.9336 -23.8611 -16.4410 -8.0476 -7.4117 -7.1905 -1.6503 -1.5763 -1.2804 5.0250 6.1783 6.2385 6.4148 6.4640 6.8217 6.8753 6.9365 7.3326 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.6068 -23.9653 -23.9331 -23.8610 -16.4355 -7.7359 -7.6571 -7.2569 -1.7210 -1.5557 -1.2539 4.9566 5.3275 5.9152 5.9602 6.6535 6.9833 7.1119 7.5776 7.9400 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.6050 -23.9581 -23.9301 -23.9301 -16.3437 -7.5301 -7.2314 -7.2314 -2.1270 -2.1270 -1.5810 4.6725 4.8864 5.3660 5.8412 5.8412 6.6011 8.0494 8.0494 9.2431 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.6050 -23.9611 -23.9299 -23.9299 -16.3383 -7.4634 -7.2013 -7.2013 -2.2864 -2.2864 -1.7983 4.5755 5.3679 5.5403 5.9171 6.5747 6.5747 7.7435 7.7435 9.2526 ! total energy = -280.55676291 Ry Harris-Foulkes estimate = -280.55676315 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -92.12265622 Ry hartree contribution = 67.92321521 Ry xc contribution = -61.47022356 Ry ewald contribution = -194.88709835 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00770016 atom 2 type 1 force = 0.00000000 0.00000000 -0.00770016 atom 3 type 1 force = 0.00000000 0.00000000 0.05220073 atom 4 type 2 force = 0.00000000 0.00000000 -0.02127315 atom 5 type 3 force = 0.00000000 0.00000000 -0.01552725 Total force = 0.059474 Total SCF correction = 0.001998 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -26.56 -0.00008182 0.00000000 0.00000000 -12.04 0.00 0.00 0.00000000 -0.00008182 0.00000000 0.00 -12.04 0.00 0.00000000 0.00000000 -0.00037810 0.00 0.00 -55.62 number of scf cycles = 9 number of bfgs steps = 8 energy old = -280.5510653754 Ry energy new = -280.5567629123 Ry CASE: energy _new < energy _old new trust radius = 0.0884870841 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.598289278 O 0.500000000 0.000000000 0.598289278 O 0.500000000 0.500000000 -0.001050011 Ti 0.500000000 0.500000000 0.477596088 Ba 0.000000000 0.000000000 -0.173124632 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 964.3 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 974.1 secs total energy = -280.55920754 Ry Harris-Foulkes estimate = -280.55970295 Ry estimated scf accuracy < 0.00085335 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 4.3 total cpu time spent up to now is 981.5 secs total energy = -280.55907639 Ry Harris-Foulkes estimate = -280.55998495 Ry estimated scf accuracy < 0.00224885 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 4.3 total cpu time spent up to now is 989.1 secs total energy = -280.55952744 Ry Harris-Foulkes estimate = -280.55958001 Ry estimated scf accuracy < 0.00014658 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 3.3 total cpu time spent up to now is 996.1 secs total energy = -280.55955053 Ry Harris-Foulkes estimate = -280.55956294 Ry estimated scf accuracy < 0.00002846 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1003.3 secs total energy = -280.55955655 Ry Harris-Foulkes estimate = -280.55955837 Ry estimated scf accuracy < 0.00000451 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.2 total cpu time spent up to now is 1010.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.5787 -23.9532 -23.8370 -23.8370 -16.5464 -8.1402 -7.4445 -7.3042 -1.6236 -1.4618 -1.4618 5.8585 5.8585 6.1115 6.8397 7.0300 7.1837 7.1837 8.3188 8.3188 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.5787 -23.9571 -23.8369 -23.8369 -16.5278 -8.2815 -7.3717 -7.2999 -1.4503 -1.4503 -1.3171 5.3152 5.8560 5.8560 6.5998 6.7984 6.9229 6.9229 8.4412 8.4412 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.5769 -23.9490 -23.9078 -23.8343 -16.4169 -8.0646 -7.4246 -7.2293 -1.6167 -1.5947 -1.2670 4.9952 6.1580 6.3058 6.3900 6.4946 6.7600 6.8298 6.9074 7.3451 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5769 -23.9522 -23.9073 -23.8342 -16.4114 -7.7759 -7.6462 -7.2933 -1.7394 -1.5276 -1.2404 4.9387 5.3068 5.9146 5.9566 6.6128 6.9881 7.1016 7.5409 7.9824 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.5751 -23.9449 -23.9042 -23.9042 -16.3182 -7.5213 -7.2802 -7.2802 -2.0725 -2.0725 -1.5805 4.6214 4.9045 5.3239 5.7622 5.7622 6.5696 8.0702 8.0702 9.1816 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.5751 -23.9479 -23.9040 -23.9040 -16.3128 -7.4540 -7.2516 -7.2516 -2.2312 -2.2312 -1.7956 4.5339 5.3258 5.5493 5.8651 6.5221 6.5221 7.6906 7.6906 9.1908 ! total energy = -280.55955739 Ry Harris-Foulkes estimate = -280.55955781 Ry estimated scf accuracy < 0.00000052 Ry The total energy is the sum of the following terms: one-electron contribution = -93.31977780 Ry hartree contribution = 68.52743330 Ry xc contribution = -61.49332269 Ry ewald contribution = -194.27389020 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00339709 atom 2 type 1 force = 0.00000000 0.00000000 -0.00339709 atom 3 type 1 force = 0.00000000 0.00000000 0.03842450 atom 4 type 2 force = 0.00000000 0.00000000 -0.02872526 atom 5 type 3 force = 0.00000000 0.00000000 -0.00290505 Total force = 0.048302 Total SCF correction = 0.001964 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -15.67 -0.00003999 0.00000000 0.00000000 -5.88 0.00 0.00 0.00000000 -0.00003999 0.00000000 0.00 -5.88 0.00 0.00000000 0.00000000 -0.00023954 0.00 0.00 -35.24 number of scf cycles = 10 number of bfgs steps = 9 energy old = -280.5567629123 Ry energy new = -280.5595573882 Ry CASE: energy _new < energy _old new trust radius = 0.0821002302 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.595615980 O 0.500000000 0.000000000 0.595615980 O 0.500000000 0.500000000 0.010262599 Ti 0.500000000 0.500000000 0.477250120 Ba 0.000000000 0.000000000 -0.178744678 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1040.9 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 total cpu time spent up to now is 1050.8 secs total energy = -280.55996506 Ry Harris-Foulkes estimate = -280.56202332 Ry estimated scf accuracy < 0.00267053 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1058.5 secs total energy = -280.55963788 Ry Harris-Foulkes estimate = -280.56287658 Ry estimated scf accuracy < 0.00812207 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1065.9 secs total energy = -280.56115791 Ry Harris-Foulkes estimate = -280.56136425 Ry estimated scf accuracy < 0.00052704 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1073.0 secs total energy = -280.56126097 Ry Harris-Foulkes estimate = -280.56126651 Ry estimated scf accuracy < 0.00001226 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1080.3 secs total energy = -280.56126781 Ry Harris-Foulkes estimate = -280.56126835 Ry estimated scf accuracy < 0.00000117 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1088.1 secs total energy = -280.56126800 Ry Harris-Foulkes estimate = -280.56126853 Ry estimated scf accuracy < 0.00000144 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1095.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4576 -23.8917 -23.7164 -23.7164 -16.5889 -8.1067 -7.5202 -7.2631 -1.6287 -1.5039 -1.5039 5.8884 5.8884 6.0981 6.7694 7.0457 7.0457 7.0732 8.3628 8.3628 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4575 -23.8958 -23.7163 -23.7163 -16.5701 -8.2594 -7.4348 -7.2588 -1.4932 -1.4932 -1.3271 5.2482 5.9133 5.9133 6.6220 6.7750 6.7750 6.8383 8.4716 8.4716 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4557 -23.8875 -23.7885 -23.7137 -16.4609 -8.0720 -7.4377 -7.1817 -1.6802 -1.6402 -1.3168 5.0400 6.0332 6.3510 6.3951 6.4971 6.6353 6.8683 6.9583 7.3970 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4557 -23.8908 -23.7880 -23.7136 -16.4557 -7.7441 -7.6967 -7.2460 -1.8289 -1.5500 -1.2909 4.9925 5.2392 5.8863 5.9042 6.6520 6.9810 7.1416 7.5722 8.0062 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4539 -23.8834 -23.7848 -23.7848 -16.3626 -7.5921 -7.2367 -7.2367 -2.0994 -2.0994 -1.6121 4.6493 4.9554 5.3647 5.6550 5.6550 6.4706 8.0559 8.0559 9.2186 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4539 -23.8865 -23.7846 -23.7846 -16.3573 -7.5250 -7.2076 -7.2076 -2.2586 -2.2586 -1.8229 4.5760 5.3666 5.5952 5.7608 6.3994 6.3994 7.6651 7.6651 9.2280 ! total energy = -280.56126824 Ry Harris-Foulkes estimate = -280.56126828 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -94.99686757 Ry hartree contribution = 69.40490862 Ry xc contribution = -61.52821863 Ry ewald contribution = -193.44109066 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00406910 atom 2 type 1 force = 0.00000000 0.00000000 0.00406910 atom 3 type 1 force = 0.00000000 0.00000000 0.00112482 atom 4 type 2 force = 0.00000000 0.00000000 -0.01024601 atom 5 type 3 force = 0.00000000 0.00000000 0.00098298 Total force = 0.011846 Total SCF correction = 0.000639 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.42 0.00001033 0.00000000 0.00000000 1.52 0.00 0.00 0.00000000 0.00001033 0.00000000 0.00 1.52 0.00 0.00000000 0.00000000 -0.00001200 0.00 0.00 -1.77 number of scf cycles = 11 number of bfgs steps = 10 energy old = -280.5595573882 Ry energy new = -280.5612682437 Ry CASE: energy _new < energy _old new trust radius = 0.0136827013 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.597501322 O 0.500000000 0.000000000 0.597501322 O 0.500000000 0.500000000 0.009768548 Ti 0.500000000 0.500000000 0.475685473 Ba 0.000000000 0.000000000 -0.180456665 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1125.8 secs per-process dynamical memory: 54.6 Mb 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 total cpu time spent up to now is 1134.6 secs total energy = -280.56132304 Ry Harris-Foulkes estimate = -280.56138300 Ry estimated scf accuracy < 0.00008991 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.8 total cpu time spent up to now is 1142.0 secs total energy = -280.56134418 Ry Harris-Foulkes estimate = -280.56136485 Ry estimated scf accuracy < 0.00003431 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 3.3 total cpu time spent up to now is 1149.4 secs total energy = -280.56135167 Ry Harris-Foulkes estimate = -280.56135708 Ry estimated scf accuracy < 0.00001184 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.7 total cpu time spent up to now is 1156.6 secs total energy = -280.56135460 Ry Harris-Foulkes estimate = -280.56135520 Ry estimated scf accuracy < 0.00000241 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1163.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4627 -23.9012 -23.7197 -23.7197 -16.5745 -8.1050 -7.5365 -7.2548 -1.6077 -1.4920 -1.4920 5.8582 5.8582 6.0896 6.7487 7.0330 7.0330 7.0487 8.3586 8.3586 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4626 -23.9052 -23.7196 -23.7196 -16.5556 -8.2589 -7.4497 -7.2505 -1.4816 -1.4816 -1.3069 5.2275 5.8927 5.8927 6.6275 6.7515 6.7515 6.8158 8.4718 8.4718 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4608 -23.8968 -23.7910 -23.7170 -16.4458 -8.0813 -7.4407 -7.1902 -1.6668 -1.6243 -1.3046 5.0672 6.0264 6.3199 6.4021 6.4833 6.6103 6.8759 6.9437 7.4162 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4608 -23.9001 -23.7905 -23.7169 -16.4405 -7.7528 -7.7007 -7.2536 -1.8161 -1.5366 -1.2786 5.0152 5.2411 5.8523 5.8999 6.6585 6.9765 7.1386 7.5661 8.0094 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4590 -23.8927 -23.7874 -23.7874 -16.3468 -7.6088 -7.2478 -7.2478 -2.0810 -2.0810 -1.6058 4.6600 4.9777 5.4065 5.6618 5.6618 6.4558 8.0426 8.0426 9.2121 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4590 -23.8958 -23.7872 -23.7872 -16.3414 -7.5418 -7.2194 -7.2194 -2.2387 -2.2387 -1.8164 4.5753 5.4084 5.6193 5.7631 6.4033 6.4033 7.6516 7.6516 9.2214 ! total energy = -280.56135480 Ry Harris-Foulkes estimate = -280.56135504 Ry estimated scf accuracy < 0.00000016 Ry The total energy is the sum of the following terms: one-electron contribution = -94.92419489 Ry hartree contribution = 69.36983464 Ry xc contribution = -61.53021512 Ry ewald contribution = -193.47677943 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00071072 atom 2 type 1 force = 0.00000000 0.00000000 -0.00071072 atom 3 type 1 force = 0.00000000 0.00000000 0.00019007 atom 4 type 2 force = 0.00000000 0.00000000 -0.00070696 atom 5 type 3 force = 0.00000000 0.00000000 0.00193833 Total force = 0.002303 Total SCF correction = 0.000583 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.06 0.00000563 0.00000000 0.00000000 0.83 0.00 0.00 0.00000000 0.00000563 0.00000000 0.00 0.83 0.00 0.00000000 0.00000000 0.00001039 0.00 0.00 1.53 number of scf cycles = 12 number of bfgs steps = 11 energy old = -280.5612682437 Ry energy new = -280.5613547967 Ry CASE: energy _new < energy _old new trust radius = 0.0134820075 bohr new conv_thr = 0.0000008655 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596896739 O 0.500000000 0.000000000 0.596896739 O 0.500000000 0.500000000 0.009423114 Ti 0.500000000 0.500000000 0.475382383 Ba 0.000000000 0.000000000 -0.178598976 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1194.2 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1206.4 secs total energy = -280.56136121 Ry Harris-Foulkes estimate = -280.56137192 Ry estimated scf accuracy < 0.00001790 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1214.0 secs total energy = -280.56135930 Ry Harris-Foulkes estimate = -280.56137537 Ry estimated scf accuracy < 0.00003800 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1221.4 secs total energy = -280.56136752 Ry Harris-Foulkes estimate = -280.56136950 Ry estimated scf accuracy < 0.00000574 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.3 total cpu time spent up to now is 1228.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4566 -23.8960 -23.7135 -23.7135 -16.5840 -8.0960 -7.5390 -7.2446 -1.6232 -1.5005 -1.5005 5.8704 5.8704 6.0939 6.7528 7.0292 7.0292 7.0644 8.3717 8.3717 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4566 -23.9000 -23.7134 -23.7134 -16.5652 -8.2493 -7.4538 -7.2403 -1.4901 -1.4901 -1.3204 5.2316 5.9031 5.9031 6.6270 6.7525 6.7525 6.8292 8.4803 8.4803 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4548 -23.8917 -23.7849 -23.7108 -16.4556 -8.0791 -7.4379 -7.1777 -1.6731 -1.6345 -1.3123 5.0724 6.0212 6.3158 6.3956 6.4902 6.6151 6.8862 6.9550 7.4154 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4548 -23.8949 -23.7844 -23.7107 -16.4504 -7.7514 -7.6969 -7.2418 -1.8226 -1.5453 -1.2864 5.0198 5.2385 5.8541 5.8971 6.6682 6.9769 7.1439 7.5767 8.0038 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4530 -23.8875 -23.7812 -23.7812 -16.3571 -7.6149 -7.2333 -7.2333 -2.0955 -2.0955 -1.6088 4.6701 4.9747 5.4112 5.6646 5.6646 6.4543 8.0395 8.0395 9.2278 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4530 -23.8906 -23.7810 -23.7810 -16.3517 -7.5480 -7.2044 -7.2044 -2.2537 -2.2537 -1.8195 4.5864 5.4131 5.6174 5.7627 6.4019 6.4019 7.6586 7.6586 9.2371 ! total energy = -280.56136832 Ry Harris-Foulkes estimate = -280.56136857 Ry estimated scf accuracy < 0.00000032 Ry The total energy is the sum of the following terms: one-electron contribution = -94.84535803 Ry hartree contribution = 69.33175389 Ry xc contribution = -61.52842611 Ry ewald contribution = -193.51933807 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00001776 atom 2 type 1 force = 0.00000000 0.00000000 0.00001776 atom 3 type 1 force = 0.00000000 0.00000000 -0.00018207 atom 4 type 2 force = 0.00000000 0.00000000 0.00030113 atom 5 type 3 force = 0.00000000 0.00000000 -0.00015457 Total force = 0.000385 Total SCF correction = 0.001998 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.50 0.00000368 0.00000000 0.00000000 0.54 0.00 0.00 0.00000000 0.00000368 0.00000000 0.00 0.54 0.00 0.00000000 0.00000000 0.00000289 0.00 0.00 0.42 number of scf cycles = 13 number of bfgs steps = 12 energy old = -280.5613547967 Ry energy new = -280.5613683167 Ry CASE: energy _new < energy _old new trust radius = 0.0008164356 bohr new conv_thr = 0.0000001352 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596930221 O 0.500000000 0.000000000 0.596930221 O 0.500000000 0.500000000 0.009418136 Ti 0.500000000 0.500000000 0.475432894 Ba 0.000000000 0.000000000 -0.178711473 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1259.3 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1270.4 secs total energy = -280.56136728 Ry Harris-Foulkes estimate = -280.56136994 Ry estimated scf accuracy < 0.00000327 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1278.3 secs total energy = -280.56136654 Ry Harris-Foulkes estimate = -280.56137233 Ry estimated scf accuracy < 0.00001667 Ry iteration # 3 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 1285.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4590 -23.8978 -23.7159 -23.7159 -16.5831 -8.0971 -7.5367 -7.2461 -1.6222 -1.4997 -1.4997 5.8694 5.8694 6.0946 6.7531 7.0315 7.0315 7.0629 8.3701 8.3701 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4589 -23.9018 -23.7157 -23.7157 -16.5643 -8.2504 -7.4514 -7.2418 -1.4893 -1.4893 -1.3195 5.2323 5.9019 5.9019 6.6273 6.7546 6.7546 6.8279 8.4793 8.4793 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4571 -23.8935 -23.7872 -23.7132 -16.4548 -8.0783 -7.4375 -7.1792 -1.6723 -1.6338 -1.3115 5.0709 6.0232 6.3180 6.3961 6.4896 6.6162 6.8846 6.9542 7.4146 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4571 -23.8967 -23.7867 -23.7131 -16.4495 -7.7500 -7.6971 -7.2432 -1.8217 -1.5447 -1.2856 5.0184 5.2396 5.8552 5.8985 6.6667 6.9774 7.1432 7.5756 8.0046 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4553 -23.8894 -23.7836 -23.7836 -16.3562 -7.6121 -7.2349 -7.2349 -2.0943 -2.0943 -1.6086 4.6685 4.9740 5.4093 5.6651 5.6651 6.4564 8.0408 8.0408 9.2261 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4553 -23.8924 -23.7833 -23.7833 -16.3508 -7.5451 -7.2060 -7.2060 -2.2525 -2.2525 -1.8193 4.5850 5.4113 5.6166 5.7639 6.4031 6.4031 7.6587 7.6587 9.2354 ! total energy = -280.56136916 Ry Harris-Foulkes estimate = -280.56136924 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -94.84690101 Ry hartree contribution = 69.33209500 Ry xc contribution = -61.52808054 Ry ewald contribution = -193.51848262 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00002977 atom 2 type 1 force = 0.00000000 0.00000000 -0.00002977 atom 3 type 1 force = 0.00000000 0.00000000 0.00012351 atom 4 type 2 force = 0.00000000 0.00000000 0.00003676 atom 5 type 3 force = 0.00000000 0.00000000 -0.00010073 Total force = 0.000169 Total SCF correction = 0.001020 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.28 -0.00000144 0.00000000 0.00000000 -0.21 0.00 0.00 0.00000000 -0.00000144 0.00000000 0.00 -0.21 0.00 0.00000000 0.00000000 -0.00000284 0.00 0.00 -0.42 number of scf cycles = 14 number of bfgs steps = 13 energy old = -280.5613683167 Ry energy new = -280.5613691647 Ry CASE: energy _new < energy _old new trust radius = 0.0017233737 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596964854 O 0.500000000 0.000000000 0.596964854 O 0.500000000 0.500000000 0.009505799 Ti 0.500000000 0.500000000 0.475513430 Ba 0.000000000 0.000000000 -0.178948937 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1316.6 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1328.8 secs total energy = -280.56136877 Ry Harris-Foulkes estimate = -280.56136941 Ry estimated scf accuracy < 0.00000086 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1336.9 secs total energy = -280.56136850 Ry Harris-Foulkes estimate = -280.56137012 Ry estimated scf accuracy < 0.00000487 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1344.3 secs total energy = -280.56136926 Ry Harris-Foulkes estimate = -280.56136928 Ry estimated scf accuracy < 0.00000004 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.3 total cpu time spent up to now is 1351.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4577 -23.8966 -23.7148 -23.7148 -16.5827 -8.0978 -7.5362 -7.2471 -1.6208 -1.4993 -1.4993 5.8690 5.8690 6.0942 6.7533 7.0320 7.0320 7.0619 8.3690 8.3690 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4577 -23.9006 -23.7147 -23.7147 -16.5639 -8.2512 -7.4507 -7.2428 -1.4889 -1.4889 -1.3184 5.2323 5.9016 5.9016 6.6275 6.7546 6.7546 6.8271 8.4787 8.4787 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4559 -23.8923 -23.7861 -23.7121 -16.4544 -8.0783 -7.4376 -7.1801 -1.6723 -1.6331 -1.3113 5.0703 6.0239 6.3193 6.3973 6.4894 6.6161 6.8837 6.9532 7.4149 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4559 -23.8956 -23.7856 -23.7120 -16.4491 -7.7497 -7.6974 -7.2441 -1.8217 -1.5442 -1.2854 5.0180 5.2399 5.8559 5.8990 6.6658 6.9777 7.1430 7.5747 8.0056 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4541 -23.8882 -23.7825 -23.7825 -16.3557 -7.6111 -7.2360 -7.2360 -2.0932 -2.0932 -1.6087 4.6675 4.9745 5.4086 5.6645 5.6645 6.4568 8.0417 8.0417 9.2246 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4541 -23.8912 -23.7823 -23.7823 -16.3504 -7.5442 -7.2072 -7.2072 -2.2513 -2.2513 -1.8194 4.5840 5.4105 5.6169 5.7638 6.4031 6.4031 7.6582 7.6582 9.2340 ! total energy = -280.56136927 Ry Harris-Foulkes estimate = -280.56136927 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.86211700 Ry hartree contribution = 69.33849345 Ry xc contribution = -61.52818721 Ry ewald contribution = -193.50955852 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00002170 atom 2 type 1 force = 0.00000000 0.00000000 0.00002170 atom 3 type 1 force = 0.00000000 0.00000000 0.00003024 atom 4 type 2 force = 0.00000000 0.00000000 -0.00019200 atom 5 type 3 force = 0.00000000 0.00000000 0.00011836 Total force = 0.000230 Total SCF correction = 0.000137 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 0.00000004 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000004 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 -0.00000050 0.00 0.00 -0.07 number of scf cycles = 15 number of bfgs steps = 14 energy old = -280.5613691647 Ry energy new = -280.5613692715 Ry CASE: energy _new < energy _old new trust radius = 0.0008940680 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596945596 O 0.500000000 0.000000000 0.596945596 O 0.500000000 0.500000000 0.009469156 Ti 0.500000000 0.500000000 0.475465395 Ba 0.000000000 0.000000000 -0.178825743 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1382.3 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1395.1 secs total energy = -280.56136916 Ry Harris-Foulkes estimate = -280.56136910 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1403.1 secs total energy = -280.56136914 Ry Harris-Foulkes estimate = -280.56136929 Ry estimated scf accuracy < 0.00000041 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1410.5 secs total energy = -280.56136921 Ry Harris-Foulkes estimate = -280.56136922 Ry estimated scf accuracy < 0.00000002 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 3.7 total cpu time spent up to now is 1417.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4576 -23.8966 -23.7146 -23.7146 -16.5832 -8.0972 -7.5368 -7.2463 -1.6217 -1.4998 -1.4998 5.8694 5.8694 6.0943 6.7532 7.0314 7.0314 7.0626 8.3698 8.3698 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4576 -23.9006 -23.7145 -23.7145 -16.5644 -8.2506 -7.4514 -7.2420 -1.4894 -1.4894 -1.3191 5.2322 5.9020 5.9020 6.6274 6.7543 6.7543 6.8277 8.4792 8.4792 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4558 -23.8923 -23.7859 -23.7119 -16.4548 -8.0784 -7.4376 -7.1794 -1.6726 -1.6336 -1.3117 5.0710 6.0233 6.3183 6.3968 6.4897 6.6160 6.8845 6.9538 7.4150 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4558 -23.8956 -23.7854 -23.7118 -16.4496 -7.7500 -7.6972 -7.2434 -1.8220 -1.5446 -1.2858 5.0185 5.2396 5.8554 5.8986 6.6666 6.9776 7.1433 7.5753 8.0051 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4540 -23.8882 -23.7823 -23.7823 -16.3562 -7.6120 -7.2352 -7.2352 -2.0940 -2.0940 -1.6088 4.6683 4.9745 5.4094 5.6647 5.6647 6.4563 8.0411 8.0411 9.2256 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4540 -23.8912 -23.7821 -23.7821 -16.3509 -7.5451 -7.2064 -7.2064 -2.2521 -2.2521 -1.8195 4.5848 5.4114 5.6170 5.7637 6.4029 6.4029 7.6584 7.6584 9.2350 ! total energy = -280.56136921 Ry Harris-Foulkes estimate = -280.56136922 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.85510721 Ry hartree contribution = 69.33549701 Ry xc contribution = -61.52817256 Ry ewald contribution = -193.51358645 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000664 atom 2 type 1 force = 0.00000000 0.00000000 0.00000664 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000286 atom 4 type 2 force = 0.00000000 0.00000000 0.00000829 atom 5 type 3 force = 0.00000000 0.00000000 -0.00001872 Total force = 0.000023 Total SCF correction = 0.000135 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 0.00000003 0.00000000 0.00000000 0.00 0.00 0.00 0.00000000 0.00000003 0.00000000 0.00 0.00 0.00 0.00000000 0.00000000 -0.00000057 0.00 0.00 -0.08 number of scf cycles = 16 number of bfgs steps = 15 energy old = -280.5613692715 Ry energy new = -280.5613692150 Ry CASE: energy _new > energy _old new trust radius = 0.0003295305 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596957756 O 0.500000000 0.000000000 0.596957756 O 0.500000000 0.500000000 0.009492293 Ti 0.500000000 0.500000000 0.475495726 Ba 0.000000000 0.000000000 -0.178903531 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1448.0 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.7 total cpu time spent up to now is 1460.2 secs total energy = -280.56136928 Ry Harris-Foulkes estimate = -280.56136934 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 4.3 total cpu time spent up to now is 1468.3 secs total energy = -280.56136927 Ry Harris-Foulkes estimate = -280.56136938 Ry estimated scf accuracy < 0.00000029 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1475.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4579 -23.8968 -23.7149 -23.7149 -16.5828 -8.0978 -7.5363 -7.2470 -1.6211 -1.4994 -1.4994 5.8690 5.8690 6.0942 6.7532 7.0319 7.0319 7.0620 8.3691 8.3691 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4579 -23.9008 -23.7148 -23.7148 -16.5640 -8.2512 -7.4509 -7.2427 -1.4890 -1.4890 -1.3186 5.2322 5.9016 5.9016 6.6274 6.7546 6.7546 6.8271 8.4787 8.4787 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4561 -23.8925 -23.7863 -23.7122 -16.4545 -8.0783 -7.4377 -7.1801 -1.6723 -1.6332 -1.3114 5.0703 6.0237 6.3190 6.3971 6.4894 6.6161 6.8838 6.9534 7.4147 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4561 -23.8958 -23.7858 -23.7121 -16.4492 -7.7498 -7.6975 -7.2440 -1.8217 -1.5443 -1.2855 5.0180 5.2398 5.8557 5.8989 6.6659 6.9776 7.1430 7.5748 8.0054 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4543 -23.8884 -23.7826 -23.7826 -16.3558 -7.6113 -7.2359 -7.2359 -2.0934 -2.0934 -1.6087 4.6676 4.9744 5.4087 5.6645 5.6645 6.4567 8.0414 8.0414 9.2248 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4542 -23.8914 -23.7824 -23.7824 -16.3505 -7.5444 -7.2071 -7.2071 -2.2515 -2.2515 -1.8194 4.5842 5.4106 5.6168 5.7638 6.4030 6.4030 7.6582 7.6582 9.2341 ! total energy = -280.56136932 Ry Harris-Foulkes estimate = -280.56136933 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.85998267 Ry hartree contribution = 69.33790338 Ry xc contribution = -61.52824588 Ry ewald contribution = -193.51104415 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00001018 atom 2 type 1 force = 0.00000000 0.00000000 0.00001018 atom 3 type 1 force = 0.00000000 0.00000000 0.00003243 atom 4 type 2 force = 0.00000000 0.00000000 -0.00012841 atom 5 type 3 force = 0.00000000 0.00000000 0.00007562 Total force = 0.000153 Total SCF correction = 0.000109 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.01 0.00000010 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000010 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 -0.00000046 0.00 0.00 -0.07 number of scf cycles = 17 number of bfgs steps = 15 energy old = -280.5613692715 Ry energy new = -280.5613693229 Ry CASE: energy _new < energy _old new trust radius = 0.0004942958 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596944599 O 0.500000000 0.000000000 0.596944599 O 0.500000000 0.500000000 0.009476802 Ti 0.500000000 0.500000000 0.475469422 Ba 0.000000000 0.000000000 -0.178835422 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1506.9 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 3.5 total cpu time spent up to now is 1519.4 secs total energy = -280.56136918 Ry Harris-Foulkes estimate = -280.56136923 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.3 total cpu time spent up to now is 1527.2 secs total energy = -280.56136916 Ry Harris-Foulkes estimate = -280.56136928 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1534.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4575 -23.8965 -23.7145 -23.7145 -16.5832 -8.0972 -7.5367 -7.2463 -1.6217 -1.4998 -1.4998 5.8694 5.8694 6.0943 6.7532 7.0314 7.0314 7.0626 8.3698 8.3698 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4575 -23.9006 -23.7144 -23.7144 -16.5644 -8.2506 -7.4513 -7.2420 -1.4894 -1.4894 -1.3191 5.2322 5.9020 5.9020 6.6275 6.7543 6.7543 6.8277 8.4792 8.4792 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4557 -23.8922 -23.7859 -23.7118 -16.4549 -8.0783 -7.4375 -7.1794 -1.6726 -1.6336 -1.3117 5.0710 6.0233 6.3184 6.3969 6.4897 6.6160 6.8845 6.9538 7.4150 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4557 -23.8955 -23.7854 -23.7117 -16.4496 -7.7500 -7.6972 -7.2434 -1.8220 -1.5446 -1.2858 5.0185 5.2397 5.8555 5.8987 6.6666 6.9776 7.1433 7.5754 8.0052 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4539 -23.8881 -23.7822 -23.7822 -16.3563 -7.6119 -7.2352 -7.2352 -2.0940 -2.0940 -1.6088 4.6683 4.9746 5.4094 5.6647 5.6647 6.4563 8.0412 8.0412 9.2256 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4539 -23.8912 -23.7820 -23.7820 -16.3509 -7.5449 -7.2064 -7.2064 -2.2521 -2.2521 -1.8195 4.5848 5.4113 5.6170 5.7637 6.4029 6.4029 7.6584 7.6584 9.2350 ! total energy = -280.56136922 Ry Harris-Foulkes estimate = -280.56136922 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.85628345 Ry hartree contribution = 69.33598783 Ry xc contribution = -61.52816015 Ry ewald contribution = -193.51291344 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00001367 atom 2 type 1 force = 0.00000000 0.00000000 0.00001367 atom 3 type 1 force = 0.00000000 0.00000000 -0.00001693 atom 4 type 2 force = 0.00000000 0.00000000 0.00001046 atom 5 type 3 force = 0.00000000 0.00000000 -0.00002087 Total force = 0.000035 Total SCF correction = 0.000073 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.05 -0.00000014 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000014 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000067 0.00 0.00 -0.10 number of scf cycles = 18 number of bfgs steps = 16 energy old = -280.5613693229 Ry energy new = -280.5613692176 Ry CASE: energy _new > energy _old new trust radius = 0.0000861062 bohr trust_radius < trust_radius_min resetting bfgs history new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596959159 O 0.500000000 0.000000000 0.596959159 O 0.500000000 0.500000000 0.009496762 Ti 0.500000000 0.500000000 0.475478032 Ba 0.000000000 0.000000000 -0.178893111 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1565.3 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1577.2 secs total energy = -280.56136932 Ry Harris-Foulkes estimate = -280.56136935 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1584.9 secs total energy = -280.56136931 Ry Harris-Foulkes estimate = -280.56136937 Ry estimated scf accuracy < 0.00000016 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1592.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4576 -23.8966 -23.7146 -23.7146 -16.5830 -8.0975 -7.5365 -7.2467 -1.6212 -1.4996 -1.4996 5.8691 5.8691 6.0942 6.7530 7.0315 7.0315 7.0622 8.3694 8.3694 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4576 -23.9006 -23.7145 -23.7145 -16.5641 -8.2509 -7.4511 -7.2423 -1.4892 -1.4892 -1.3188 5.2321 5.9017 5.9017 6.6275 6.7542 6.7542 6.8273 8.4789 8.4789 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4558 -23.8923 -23.7859 -23.7119 -16.4546 -8.0783 -7.4376 -7.1798 -1.6725 -1.6333 -1.3115 5.0708 6.0235 6.3185 6.3972 6.4896 6.6158 6.8841 6.9535 7.4150 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4557 -23.8956 -23.7854 -23.7118 -16.4493 -7.7499 -7.6973 -7.2437 -1.8219 -1.5444 -1.2856 5.0184 5.2397 5.8555 5.8988 6.6663 6.9776 7.1431 7.5750 8.0054 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4540 -23.8882 -23.7823 -23.7823 -16.3560 -7.6116 -7.2356 -7.2356 -2.0936 -2.0936 -1.6088 4.6680 4.9746 5.4092 5.6645 5.6645 6.4564 8.0413 8.0413 9.2251 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4539 -23.8912 -23.7821 -23.7821 -16.3506 -7.5447 -7.2068 -7.2068 -2.2517 -2.2517 -1.8194 4.5845 5.4112 5.6170 5.7637 6.4029 6.4029 7.6582 7.6582 9.2345 ! total energy = -280.56136934 Ry Harris-Foulkes estimate = -280.56136934 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.86011941 Ry hartree contribution = 69.33792667 Ry xc contribution = -61.52824201 Ry ewald contribution = -193.51093459 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000370 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000370 atom 3 type 1 force = 0.00000000 0.00000000 -0.00003643 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000727 atom 5 type 3 force = 0.00000000 0.00000000 0.00005109 Total force = 0.000063 Total SCF correction = 0.000056 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000007 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000007 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000026 0.00 0.00 -0.04 number of scf cycles = 19 number of bfgs steps = 16 energy old = -280.5613693229 Ry energy new = -280.5613693375 Ry CASE: energy _new < energy _old Message from routine bfgs: history already reset at previous step: stopping small trust_radius: resetting bfgs history new trust radius = 0.0000510916 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596958649 O 0.500000000 0.000000000 0.596958649 O 0.500000000 0.500000000 0.009491742 Ti 0.500000000 0.500000000 0.475477031 Ba 0.000000000 0.000000000 -0.178886071 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 total cpu time spent up to now is 1622.9 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.5 total cpu time spent up to now is 1634.5 secs total energy = -280.56136933 Ry Harris-Foulkes estimate = -280.56136934 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 4.5 total cpu time spent up to now is 1642.6 secs total energy = -280.56136933 Ry Harris-Foulkes estimate = -280.56136936 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 4.2 total cpu time spent up to now is 1650.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5927 PWs) bands (ev): -47.4576 -23.8966 -23.7146 -23.7146 -16.5830 -8.0975 -7.5366 -7.2466 -1.6213 -1.4996 -1.4996 5.8691 5.8691 6.0942 6.7531 7.0315 7.0315 7.0622 8.3695 8.3695 k = 0.0000 0.0000-0.3910 ( 5882 PWs) bands (ev): -47.4575 -23.9006 -23.7145 -23.7145 -16.5642 -8.2509 -7.4512 -7.2423 -1.4892 -1.4892 -1.3188 5.2321 5.9017 5.9017 6.6275 6.7542 6.7542 6.8273 8.4789 8.4789 k = 0.0000-0.5000 0.0000 ( 5912 PWs) bands (ev): -47.4558 -23.8923 -23.7859 -23.7119 -16.4546 -8.0784 -7.4376 -7.1797 -1.6725 -1.6334 -1.3115 5.0708 6.0234 6.3185 6.3971 6.4895 6.6158 6.8842 6.9535 7.4150 k = 0.0000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4557 -23.8956 -23.7854 -23.7118 -16.4494 -7.7499 -7.6973 -7.2437 -1.8219 -1.5444 -1.2856 5.0184 5.2397 5.8554 5.8987 6.6663 6.9776 7.1432 7.5750 8.0053 k =-0.5000-0.5000 0.0000 ( 5948 PWs) bands (ev): -47.4539 -23.8882 -23.7823 -23.7823 -16.3560 -7.6117 -7.2356 -7.2356 -2.0936 -2.0936 -1.6088 4.6680 4.9746 5.4093 5.6646 5.6646 6.4564 8.0412 8.0412 9.2252 k =-0.5000-0.5000-0.3910 ( 5928 PWs) bands (ev): -47.4539 -23.8912 -23.7821 -23.7821 -16.3506 -7.5448 -7.2068 -7.2068 -2.2518 -2.2518 -1.8194 4.5845 5.4112 5.6171 5.7637 6.4029 6.4029 7.6582 7.6582 9.2345 ! total energy = -280.56136934 Ry Harris-Foulkes estimate = -280.56136934 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.85923720 Ry hartree contribution = 69.33747532 Ry xc contribution = -61.52823939 Ry ewald contribution = -193.51136807 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000111 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000111 atom 3 type 1 force = 0.00000000 0.00000000 -0.00002742 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000999 atom 5 type 3 force = 0.00000000 0.00000000 0.00003962 Total force = 0.000049 Total SCF correction = 0.000020 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000016 0.00000000 0.00000000 0.02 0.00 0.00 0.00000000 0.00000016 0.00000000 0.00 0.02 0.00 0.00000000 0.00000000 -0.00000011 0.00 0.00 -0.02 The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates ATOMIC_POSITIONS (alat) O 0.000000000 0.500000000 0.596958649 O 0.500000000 0.000000000 0.596958649 O 0.500000000 0.500000000 0.009491742 Ti 0.500000000 0.500000000 0.475477031 Ba 0.000000000 0.000000000 -0.178886071 End final coordinates Writing output data file pwscf.save init_run : 9.17s CPU 9.45s WALL ( 1 calls) electrons : 1027.51s CPU 1056.14s WALL ( 20 calls) update_pot : 81.95s CPU 82.90s WALL ( 19 calls) forces : 123.35s CPU 122.99s WALL ( 20 calls) stress : 365.57s CPU 369.05s WALL ( 20 calls) Called by init_run: wfcinit : 1.72s CPU 1.64s WALL ( 1 calls) potinit : 1.67s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 546.69s CPU 527.27s WALL ( 142 calls) sum_band : 250.82s CPU 258.81s WALL ( 142 calls) v_of_rho : 51.18s CPU 55.48s WALL ( 154 calls) newd : 200.71s CPU 240.69s WALL ( 154 calls) mix_rho : 4.98s CPU 5.48s WALL ( 142 calls) Called by c_bands: init_us_2 : 6.06s CPU 7.19s WALL ( 1950 calls) cegterg : 533.28s CPU 512.33s WALL ( 852 calls) Called by *egterg: h_psi : 400.78s CPU 413.97s WALL ( 4072 calls) s_psi : 33.66s CPU 18.27s WALL ( 4072 calls) g_psi : 3.28s CPU 3.19s WALL ( 3214 calls) cdiaghg : 8.80s CPU 8.97s WALL ( 3904 calls) Called by h_psi: add_vuspsi : 33.17s CPU 17.90s WALL ( 4072 calls) General routines calbec : 49.60s CPU 33.83s WALL ( 5164 calls) fft : 43.38s CPU 48.94s WALL ( 2935 calls) ffts : 0.66s CPU 0.78s WALL ( 296 calls) fftw : 316.26s CPU 354.94s WALL ( 126620 calls) interpolate : 5.52s CPU 6.67s WALL ( 296 calls) davcio : 0.91s CPU 1.28s WALL ( 2802 calls) Parallel routines fft_scatter : 55.90s CPU 66.94s WALL ( 129851 calls) PWSCF : 27m16.38s CPU 27m54.80s WALL This run was terminated on: 20:58:49 17Mar2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=