Program PWSCF v.6.5 starts on 13Apr2021 at 11:23:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 2 processor cores Number of MPI processes: 1 Threads/MPI process: 2 MPI processes distributed on 1 nodes Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 841 841 249 15587 15587 2491 bravais-lattice index = 7 lattice parameter (alat) = 9.6659 a.u. unit-cell volume = 451.5476 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 9.665949 celldm(2)= 0.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 0.500000 ) a(2) = ( 0.500000 0.500000 0.500000 ) a(3) = ( -0.500000 -0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 1.000000 ) b(3) = ( -1.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ca read from file: /home/nkb/QE/qe6.5/pseudo/Ca.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 0db0de3862d2c60c98e6b20446a194bc Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Shape of augmentation charge: PSQ Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/nkb/QE/qe6.5/pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: d1b42ea700e3ac1b35c6dff41c5dbc6d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1141 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 O read from file: /home/nkb/QE/qe6.5/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: afc482958578dc0910946cb154fda501 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) O 6.00 15.99900 O ( 1.00) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.2500000 0.0000000 0.7500000 ) 2 Ca tau( 2) = ( 0.2500000 -0.5000000 0.7500000 ) 3 Si tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( -0.0000500 -0.2220500 0.9440500 ) 6 O tau( 6) = ( 0.2500000 0.0000000 0.2500000 ) 7 O tau( 7) = ( 0.0000000 -0.2780000 0.5000000 ) 8 O tau( 8) = ( 0.5000000 -0.2220000 1.0000000 ) 9 O tau( 9) = ( 0.7500000 0.0000000 0.7500000 ) 10 O tau( 10) = ( 0.5000500 -0.2779500 0.5559500 ) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.5000000), wk = 0.5000000 k( 2) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.5000000 k( 3) = ( 0.5000000 0.0000000 0.0000000), wk = 0.5000000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.5000000 Dense grid: 15587 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 74.62 MB Check: negative core charge= -0.000026 Initial potential from superposition of free atoms starting charge 63.98916, renormalised to 64.00000 Starting wfcs are 48 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 7.4 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs total energy = -604.37968251 Ry Harris-Foulkes estimate = -607.21202331 Ry estimated scf accuracy < 3.73567065 Ry iteration # 2 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 6.5 total cpu time spent up to now is 17.6 secs total energy = -602.69709645 Ry Harris-Foulkes estimate = -612.18144952 Ry estimated scf accuracy < 35.50489079 Ry iteration # 3 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 7.2 total cpu time spent up to now is 22.9 secs total energy = -606.51755804 Ry Harris-Foulkes estimate = -606.78396826 Ry estimated scf accuracy < 0.49522978 Ry iteration # 4 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.9 secs total energy = -606.63150363 Ry Harris-Foulkes estimate = -606.64326987 Ry estimated scf accuracy < 0.02857876 Ry iteration # 5 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 9.2 total cpu time spent up to now is 32.6 secs total energy = -606.71051994 Ry Harris-Foulkes estimate = -606.72610321 Ry estimated scf accuracy < 0.06738671 Ry iteration # 6 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 10.0 total cpu time spent up to now is 37.1 secs total energy = -606.71665254 Ry Harris-Foulkes estimate = -606.72233883 Ry estimated scf accuracy < 0.02368005 Ry iteration # 7 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 1.5 total cpu time spent up to now is 40.6 secs total energy = -606.71316874 Ry Harris-Foulkes estimate = -606.71746217 Ry estimated scf accuracy < 0.01328308 Ry iteration # 8 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 8.8 total cpu time spent up to now is 45.2 secs total energy = -606.71897581 Ry Harris-Foulkes estimate = -606.72959522 Ry estimated scf accuracy < 0.10555534 Ry iteration # 9 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.6 secs total energy = -606.70594355 Ry Harris-Foulkes estimate = -606.71927542 Ry estimated scf accuracy < 0.08453885 Ry iteration # 10 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 9.2 total cpu time spent up to now is 53.4 secs total energy = -606.72217241 Ry Harris-Foulkes estimate = -606.72424935 Ry estimated scf accuracy < 0.06659781 Ry iteration # 11 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 56.9 secs total energy = -606.71387174 Ry Harris-Foulkes estimate = -606.72223396 Ry estimated scf accuracy < 0.06212611 Ry iteration # 12 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 11.0 total cpu time spent up to now is 61.3 secs total energy = -606.71947275 Ry Harris-Foulkes estimate = -606.72075470 Ry estimated scf accuracy < 0.01326237 Ry iteration # 13 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 64.8 secs total energy = -606.71866939 Ry Harris-Foulkes estimate = -606.71956483 Ry estimated scf accuracy < 0.01080071 Ry iteration # 14 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 68.2 secs total energy = -606.71807112 Ry Harris-Foulkes estimate = -606.71873472 Ry estimated scf accuracy < 0.00918409 Ry iteration # 15 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 71.5 secs total energy = -606.71636690 Ry Harris-Foulkes estimate = -606.71815515 Ry estimated scf accuracy < 0.00753946 Ry iteration # 16 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 10.0 total cpu time spent up to now is 76.1 secs total energy = -606.72362049 Ry Harris-Foulkes estimate = -606.72521609 Ry estimated scf accuracy < 0.07433051 Ry iteration # 17 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -606.72128829 Ry Harris-Foulkes estimate = -606.72365773 Ry estimated scf accuracy < 0.07133459 Ry iteration # 18 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -606.72070303 Ry Harris-Foulkes estimate = -606.72134825 Ry estimated scf accuracy < 0.06590742 Ry iteration # 19 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 86.1 secs total energy = -606.71997257 Ry Harris-Foulkes estimate = -606.72074764 Ry estimated scf accuracy < 0.06342146 Ry iteration # 20 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 89.5 secs total energy = -606.72089696 Ry Harris-Foulkes estimate = -606.72002701 Ry estimated scf accuracy < 0.06022856 Ry iteration # 21 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 92.8 secs total energy = -606.72087103 Ry Harris-Foulkes estimate = -606.72093093 Ry estimated scf accuracy < 0.06040420 Ry iteration # 22 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.1 secs total energy = -606.71571487 Ry Harris-Foulkes estimate = -606.72089312 Ry estimated scf accuracy < 0.05967927 Ry iteration # 23 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 11.5 total cpu time spent up to now is 100.2 secs total energy = -606.71993648 Ry Harris-Foulkes estimate = -606.71993216 Ry estimated scf accuracy < 0.00103539 Ry iteration # 24 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 6.5 total cpu time spent up to now is 104.3 secs total energy = -606.72733450 Ry Harris-Foulkes estimate = -606.72040164 Ry estimated scf accuracy < 0.00275865 Ry iteration # 25 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 17.2 total cpu time spent up to now is 111.5 secs total energy = -606.72364214 Ry Harris-Foulkes estimate = -606.75810176 Ry estimated scf accuracy < 0.38344123 Ry iteration # 26 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 15.2 total cpu time spent up to now is 117.6 secs total energy = -606.71360595 Ry Harris-Foulkes estimate = -606.73021221 Ry estimated scf accuracy < 0.12891709 Ry iteration # 27 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 12.2 total cpu time spent up to now is 123.4 secs total energy = -606.71980821 Ry Harris-Foulkes estimate = -606.71962525 Ry estimated scf accuracy < 0.00845050 Ry iteration # 28 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 5.8 total cpu time spent up to now is 126.9 secs total energy = -606.72007564 Ry Harris-Foulkes estimate = -606.72016965 Ry estimated scf accuracy < 0.00283297 Ry iteration # 29 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.8 total cpu time spent up to now is 130.4 secs total energy = -606.72004351 Ry Harris-Foulkes estimate = -606.72010812 Ry estimated scf accuracy < 0.00249677 Ry iteration # 30 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 133.7 secs total energy = -606.71997026 Ry Harris-Foulkes estimate = -606.72005278 Ry estimated scf accuracy < 0.00239221 Ry iteration # 31 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 3.2 total cpu time spent up to now is 137.2 secs total energy = -606.71996823 Ry Harris-Foulkes estimate = -606.72003217 Ry estimated scf accuracy < 0.00156738 Ry iteration # 32 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 5.8 total cpu time spent up to now is 140.8 secs total energy = -606.72004199 Ry Harris-Foulkes estimate = -606.72008882 Ry estimated scf accuracy < 0.00025208 Ry iteration # 33 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 8.2 total cpu time spent up to now is 145.6 secs total energy = -606.72045004 Ry Harris-Foulkes estimate = -606.72029637 Ry estimated scf accuracy < 0.00355948 Ry iteration # 34 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 8.8 total cpu time spent up to now is 150.1 secs total energy = -606.72032619 Ry Harris-Foulkes estimate = -606.72055689 Ry estimated scf accuracy < 0.00838344 Ry iteration # 35 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 153.4 secs total energy = -606.72074833 Ry Harris-Foulkes estimate = -606.72033000 Ry estimated scf accuracy < 0.00786769 Ry iteration # 36 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 156.8 secs total energy = -606.72012654 Ry Harris-Foulkes estimate = -606.72075160 Ry estimated scf accuracy < 0.00853626 Ry iteration # 37 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.5 total cpu time spent up to now is 160.2 secs total energy = -606.71865148 Ry Harris-Foulkes estimate = -606.72013876 Ry estimated scf accuracy < 0.00727038 Ry iteration # 38 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 8.5 total cpu time spent up to now is 165.6 secs total energy = -606.72051559 Ry Harris-Foulkes estimate = -606.72103450 Ry estimated scf accuracy < 0.01827991 Ry iteration # 39 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.94E-07, avg # of iterations = 5.8 total cpu time spent up to now is 169.2 secs total energy = -606.71823781 Ry Harris-Foulkes estimate = -606.72054263 Ry estimated scf accuracy < 0.01424629 Ry iteration # 40 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.94E-07, avg # of iterations = 10.5 total cpu time spent up to now is 174.8 secs total energy = -606.72024520 Ry Harris-Foulkes estimate = -606.72056630 Ry estimated scf accuracy < 0.00652989 Ry iteration # 41 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.2 total cpu time spent up to now is 178.1 secs total energy = -606.72002455 Ry Harris-Foulkes estimate = -606.72025238 Ry estimated scf accuracy < 0.00590316 Ry iteration # 42 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 9.2 total cpu time spent up to now is 182.4 secs total energy = -606.72012596 Ry Harris-Foulkes estimate = -606.72013123 Ry estimated scf accuracy < 0.00145293 Ry iteration # 43 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 185.7 secs total energy = -606.72007797 Ry Harris-Foulkes estimate = -606.72012696 Ry estimated scf accuracy < 0.00143057 Ry iteration # 44 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 189.1 secs total energy = -606.71994968 Ry Harris-Foulkes estimate = -606.72007918 Ry estimated scf accuracy < 0.00131770 Ry iteration # 45 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 8.5 total cpu time spent up to now is 192.9 secs total energy = -606.72005252 Ry Harris-Foulkes estimate = -606.72005232 Ry estimated scf accuracy < 0.00005577 Ry iteration # 46 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 5.8 total cpu time spent up to now is 196.9 secs total energy = -606.72005874 Ry Harris-Foulkes estimate = -606.72007375 Ry estimated scf accuracy < 0.00022246 Ry iteration # 47 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 200.2 secs total energy = -606.72004453 Ry Harris-Foulkes estimate = -606.72005951 Ry estimated scf accuracy < 0.00019697 Ry iteration # 48 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 6.8 total cpu time spent up to now is 203.8 secs total energy = -606.72006005 Ry Harris-Foulkes estimate = -606.72006028 Ry estimated scf accuracy < 0.00001600 Ry iteration # 49 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 6.5 total cpu time spent up to now is 207.7 secs total energy = -606.72006776 Ry Harris-Foulkes estimate = -606.72006432 Ry estimated scf accuracy < 0.00003715 Ry iteration # 50 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 211.1 secs total energy = -606.72005807 Ry Harris-Foulkes estimate = -606.72006837 Ry estimated scf accuracy < 0.00004974 Ry iteration # 51 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.5 total cpu time spent up to now is 214.4 secs total energy = -606.72005773 Ry Harris-Foulkes estimate = -606.72005867 Ry estimated scf accuracy < 0.00003083 Ry iteration # 52 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 8.8 total cpu time spent up to now is 218.6 secs total energy = -606.72006109 Ry Harris-Foulkes estimate = -606.72006472 Ry estimated scf accuracy < 0.00003299 Ry iteration # 53 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 221.9 secs total energy = -606.72005572 Ry Harris-Foulkes estimate = -606.72006127 Ry estimated scf accuracy < 0.00002635 Ry iteration # 54 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 10.5 total cpu time spent up to now is 226.5 secs total energy = -606.72008221 Ry Harris-Foulkes estimate = -606.72007841 Ry estimated scf accuracy < 0.00031720 Ry iteration # 55 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 230.0 secs total energy = -606.72010660 Ry Harris-Foulkes estimate = -606.72008232 Ry estimated scf accuracy < 0.00032637 Ry iteration # 56 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 11.0 total cpu time spent up to now is 234.4 secs total energy = -606.72013103 Ry Harris-Foulkes estimate = -606.72011754 Ry estimated scf accuracy < 0.00106905 Ry iteration # 57 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 237.8 secs total energy = -606.71987921 Ry Harris-Foulkes estimate = -606.72013151 Ry estimated scf accuracy < 0.00111204 Ry iteration # 58 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 16.8 total cpu time spent up to now is 244.2 secs total energy = -606.72014240 Ry Harris-Foulkes estimate = -606.72013333 Ry estimated scf accuracy < 0.00088974 Ry iteration # 59 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 6.5 total cpu time spent up to now is 247.8 secs total energy = -606.72017839 Ry Harris-Foulkes estimate = -606.72017911 Ry estimated scf accuracy < 0.00171103 Ry iteration # 60 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 5.8 total cpu time spent up to now is 251.3 secs total energy = -606.71980950 Ry Harris-Foulkes estimate = -606.72019012 Ry estimated scf accuracy < 0.00217056 Ry iteration # 61 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 16.8 total cpu time spent up to now is 257.7 secs total energy = -606.72006549 Ry Harris-Foulkes estimate = -606.72008479 Ry estimated scf accuracy < 0.00036343 Ry iteration # 62 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 8.2 total cpu time spent up to now is 261.4 secs total energy = -606.72006168 Ry Harris-Foulkes estimate = -606.72009279 Ry estimated scf accuracy < 0.00055389 Ry iteration # 63 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 8.5 total cpu time spent up to now is 265.8 secs total energy = -606.72007103 Ry Harris-Foulkes estimate = -606.72007228 Ry estimated scf accuracy < 0.00021813 Ry iteration # 64 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 269.1 secs total energy = -606.72007484 Ry Harris-Foulkes estimate = -606.72007116 Ry estimated scf accuracy < 0.00021454 Ry iteration # 65 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 272.4 secs total energy = -606.72007844 Ry Harris-Foulkes estimate = -606.72007491 Ry estimated scf accuracy < 0.00022118 Ry iteration # 66 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 275.7 secs total energy = -606.72008143 Ry Harris-Foulkes estimate = -606.72007852 Ry estimated scf accuracy < 0.00022964 Ry iteration # 67 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 279.0 secs total energy = -606.72008276 Ry Harris-Foulkes estimate = -606.72008149 Ry estimated scf accuracy < 0.00023592 Ry iteration # 68 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 282.3 secs total energy = -606.72006937 Ry Harris-Foulkes estimate = -606.72008282 Ry estimated scf accuracy < 0.00024207 Ry iteration # 69 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 285.7 secs total energy = -606.71998421 Ry Harris-Foulkes estimate = -606.72006950 Ry estimated scf accuracy < 0.00021945 Ry iteration # 70 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 12.8 total cpu time spent up to now is 291.7 secs total energy = -606.71990533 Ry Harris-Foulkes estimate = -606.72021869 Ry estimated scf accuracy < 0.00251827 Ry iteration # 71 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.50E-08, avg # of iterations = 12.8 total cpu time spent up to now is 297.5 secs total energy = -606.72006775 Ry Harris-Foulkes estimate = -606.72005644 Ry estimated scf accuracy < 0.00000509 Ry iteration # 72 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.96E-09, avg # of iterations = 16.5 total cpu time spent up to now is 304.1 secs total energy = -606.72008468 Ry Harris-Foulkes estimate = -606.72014042 Ry estimated scf accuracy < 0.00170084 Ry iteration # 73 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.96E-09, avg # of iterations = 10.2 total cpu time spent up to now is 308.9 secs total energy = -606.72010746 Ry Harris-Foulkes estimate = -606.72009422 Ry estimated scf accuracy < 0.00071733 Ry iteration # 74 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.96E-09, avg # of iterations = 6.8 total cpu time spent up to now is 312.5 secs total energy = -606.72002266 Ry Harris-Foulkes estimate = -606.72010849 Ry estimated scf accuracy < 0.00094224 Ry iteration # 75 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.96E-09, avg # of iterations = 7.8 total cpu time spent up to now is 317.9 secs total energy = -606.72006204 Ry Harris-Foulkes estimate = -606.72006178 Ry estimated scf accuracy < 0.00000164 Ry iteration # 76 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.56E-09, avg # of iterations = 7.0 total cpu time spent up to now is 321.5 secs total energy = -606.72006189 Ry Harris-Foulkes estimate = -606.72006280 Ry estimated scf accuracy < 0.00001755 Ry iteration # 77 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 5.0 total cpu time spent up to now is 325.0 secs total energy = -606.72006132 Ry Harris-Foulkes estimate = -606.72006202 Ry estimated scf accuracy < 0.00001360 Ry iteration # 78 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.56E-09, avg # of iterations = 7.2 total cpu time spent up to now is 328.7 secs total energy = -606.72006145 Ry Harris-Foulkes estimate = -606.72006158 Ry estimated scf accuracy < 0.00000389 Ry iteration # 79 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 5.2 total cpu time spent up to now is 332.2 secs total energy = -606.72006151 Ry Harris-Foulkes estimate = -606.72006151 Ry estimated scf accuracy < 0.00000273 Ry iteration # 80 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 335.5 secs total energy = -606.72006153 Ry Harris-Foulkes estimate = -606.72006152 Ry estimated scf accuracy < 0.00000264 Ry iteration # 81 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 338.8 secs total energy = -606.72006152 Ry Harris-Foulkes estimate = -606.72006153 Ry estimated scf accuracy < 0.00000262 Ry iteration # 82 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 342.1 secs total energy = -606.72006144 Ry Harris-Foulkes estimate = -606.72006153 Ry estimated scf accuracy < 0.00000252 Ry iteration # 83 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 345.5 secs total energy = -606.72006125 Ry Harris-Foulkes estimate = -606.72006146 Ry estimated scf accuracy < 0.00000228 Ry iteration # 84 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 348.8 secs total energy = -606.72006117 Ry Harris-Foulkes estimate = -606.72006127 Ry estimated scf accuracy < 0.00000187 Ry iteration # 85 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 9.2 total cpu time spent up to now is 352.5 secs total energy = -606.72006156 Ry Harris-Foulkes estimate = -606.72006167 Ry estimated scf accuracy < 0.00000207 Ry iteration # 86 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 355.9 secs total energy = -606.72006121 Ry Harris-Foulkes estimate = -606.72006157 Ry estimated scf accuracy < 0.00000194 Ry iteration # 87 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 6.5 total cpu time spent up to now is 359.5 secs total energy = -606.72006151 Ry Harris-Foulkes estimate = -606.72006151 Ry estimated scf accuracy < 0.00000066 Ry iteration # 88 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 5.2 total cpu time spent up to now is 363.1 secs total energy = -606.72006151 Ry Harris-Foulkes estimate = -606.72006158 Ry estimated scf accuracy < 0.00000126 Ry iteration # 89 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 366.4 secs total energy = -606.72006147 Ry Harris-Foulkes estimate = -606.72006151 Ry estimated scf accuracy < 0.00000116 Ry iteration # 90 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 369.7 secs total energy = -606.72006147 Ry Harris-Foulkes estimate = -606.72006147 Ry estimated scf accuracy < 0.00000108 Ry iteration # 91 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 373.0 secs total energy = -606.72006147 Ry Harris-Foulkes estimate = -606.72006147 Ry estimated scf accuracy < 0.00000105 Ry iteration # 92 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 376.3 secs total energy = -606.72006154 Ry Harris-Foulkes estimate = -606.72006147 Ry estimated scf accuracy < 0.00000102 Ry iteration # 93 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 379.6 secs total energy = -606.72006163 Ry Harris-Foulkes estimate = -606.72006154 Ry estimated scf accuracy < 0.00000113 Ry iteration # 94 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 383.0 secs total energy = -606.72006158 Ry Harris-Foulkes estimate = -606.72006163 Ry estimated scf accuracy < 0.00000134 Ry iteration # 95 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 386.3 secs total energy = -606.72006098 Ry Harris-Foulkes estimate = -606.72006158 Ry estimated scf accuracy < 0.00000129 Ry iteration # 96 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 8.0 total cpu time spent up to now is 391.5 secs total energy = -606.72006031 Ry Harris-Foulkes estimate = -606.72006351 Ry estimated scf accuracy < 0.00003884 Ry iteration # 97 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 9.2 total cpu time spent up to now is 396.5 secs total energy = -606.72006149 Ry Harris-Foulkes estimate = -606.72006158 Ry estimated scf accuracy < 0.00000132 Ry iteration # 98 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 399.8 secs total energy = -606.72006149 Ry Harris-Foulkes estimate = -606.72006150 Ry estimated scf accuracy < 0.00000113 Ry iteration # 99 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 403.1 secs total energy = -606.72006149 Ry Harris-Foulkes estimate = -606.72006149 Ry estimated scf accuracy < 0.00000112 Ry iteration #100 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 406.4 secs total energy = -606.72006148 Ry Harris-Foulkes estimate = -606.72006149 Ry estimated scf accuracy < 0.00000107 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file /home/nkb/QE/qe6.5/PW/examples/example01/CaSiO3_tetragonal/5.115_5.115_2_40.save/ init_run : 6.44s CPU 4.93s WALL ( 1 calls) electrons : 637.48s CPU 399.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.11s WALL ( 1 calls) potinit : 2.18s CPU 1.31s WALL ( 1 calls) hinit0 : 2.21s CPU 2.23s WALL ( 1 calls) Called by electrons: c_bands : 311.88s CPU 207.32s WALL ( 100 calls) sum_band : 78.53s CPU 47.31s WALL ( 100 calls) v_of_rho : 6.62s CPU 3.79s WALL ( 101 calls) newd : 36.69s CPU 21.86s WALL ( 101 calls) PAW_pot : 205.05s CPU 119.19s WALL ( 101 calls) mix_rho : 1.00s CPU 1.00s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.32s CPU 1.70s WALL ( 804 calls) cegterg : 301.12s CPU 201.87s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.09s WALL ( 400 calls) addusdens : 35.21s CPU 21.72s WALL ( 100 calls) Called by *egterg: h_psi : 214.87s CPU 127.84s WALL ( 2458 calls) s_psi : 29.41s CPU 23.78s WALL ( 2458 calls) g_psi : 1.42s CPU 0.71s WALL ( 2054 calls) cdiaghg : 12.00s CPU 11.61s WALL ( 2454 calls) Called by h_psi: h_psi:calbec : 27.66s CPU 22.74s WALL ( 2458 calls) vloc_psi : 163.22s CPU 82.01s WALL ( 2458 calls) add_vuspsi : 23.65s CPU 22.90s WALL ( 2458 calls) General routines calbec : 37.07s CPU 31.18s WALL ( 2858 calls) fft : 2.25s CPU 1.59s WALL ( 1112 calls) ffts : 0.39s CPU 0.19s WALL ( 100 calls) fftw : 179.82s CPU 90.54s WALL ( 80266 calls) davcio : 0.00s CPU 0.01s WALL ( 22 calls) Parallel routines PWSCF : 10m46.09s CPU 6m46.49s WALL This run was terminated on: 11:30:32 13Apr2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[28635,1],0] Exit code: 2 --------------------------------------------------------------------------