Program PWSCF v.6.5 starts on 9Dec2021 at 19: 4:54 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 20 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 20 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.pz-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Si.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized file O.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 103 29 3119 3119 469 Max 104 104 30 3122 3122 473 Sum 2073 2073 583 62407 62407 9401 bravais-lattice index = 7 lattice parameter (alat) = 9.4486 a.u. unit-cell volume = 590.4793 (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 = 85.0000 Ry charge density cutoff = 340.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) nstep = 50 celldm(1)= 9.448631 celldm(2)= 0.000000 celldm(3)= 1.400000 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 0.700000 ) a(2) = ( 0.500000 0.500000 0.700000 ) a(3) = ( -0.500000 -0.500000 0.700000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.714286 ) b(3) = ( -1.000000 0.000000 0.714286 ) PseudoPot. # 1 for Ca read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Ca.pz-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 710f49ccbe4b9a31bda655a15b3bdb40 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Si.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: d5597e2d9b1bee4beaa4c8012862e87d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/O.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 11f0c072025cf87914cfa67d6ff12753 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) O 6.00 15.99900 O ( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 -0.5000000 1.0500000 ) 2 Ca tau( 2) = ( 0.5000000 0.0000000 1.0500000 ) 3 Si tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Si tau( 4) = ( 0.0000000 0.0000000 0.7000000 ) 5 O tau( 5) = ( 0.0000000 0.0000000 0.3500000 ) 6 O tau( 6) = ( 0.0000000 0.0000000 1.0500000 ) 7 O tau( 7) = ( 0.7188000 -0.2188000 1.4000000 ) 8 O tau( 8) = ( -0.2188000 -0.2812000 0.7000000 ) 9 O tau( 9) = ( 0.2812000 -0.2188000 0.7000000 ) 10 O tau( 10) = ( 0.2188000 -0.2812000 1.4000000 ) number of k points= 11 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0625000 k( 2) = ( -0.2500000 0.0000000 0.3571429), wk = 0.2500000 k( 3) = ( 0.5000000 0.0000000 -0.1785714), wk = 0.2500000 k( 4) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 5) = ( -0.2500000 0.2500000 0.5357143), wk = 0.2500000 k( 6) = ( 0.5000000 0.2500000 0.0000000), wk = 0.2500000 k( 7) = ( 0.2500000 0.2500000 0.1785714), wk = 0.2500000 k( 8) = ( 0.5000000 -0.5000000 -0.5357143), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.3571429), wk = 0.2500000 k( 10) = ( 0.0000000 0.0000000 0.5357143), wk = 0.0625000 k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.1250000 Dense grid: 62407 G-vectors FFT dimensions: ( 60, 60, 60) Estimated max dynamical RAM per process > 28.71 MB Estimated total dynamical RAM > 574.19 MB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 63.99061, renormalised to 64.00000 Starting wfcs are 48 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 5.4 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 7.6 secs total energy = -594.21272530 Ry Harris-Foulkes estimate = -595.82537430 Ry estimated scf accuracy < 2.03257716 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.18E-03, avg # of iterations = 3.8 total cpu time spent up to now is 10.4 secs total energy = -594.82918255 Ry Harris-Foulkes estimate = -594.96367084 Ry estimated scf accuracy < 0.19818946 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.10E-04, avg # of iterations = 5.4 total cpu time spent up to now is 14.4 secs total energy = -595.14688008 Ry Harris-Foulkes estimate = -595.58718955 Ry estimated scf accuracy < 0.67414988 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.10E-04, avg # of iterations = 5.2 total cpu time spent up to now is 18.2 secs total energy = -595.38986569 Ry Harris-Foulkes estimate = -595.39487768 Ry estimated scf accuracy < 0.01797539 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.81E-05, avg # of iterations = 5.1 total cpu time spent up to now is 22.0 secs total energy = -595.41047479 Ry Harris-Foulkes estimate = -595.43835837 Ry estimated scf accuracy < 0.05622629 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.81E-05, avg # of iterations = 4.0 total cpu time spent up to now is 25.0 secs total energy = -595.41164061 Ry Harris-Foulkes estimate = -595.41624619 Ry estimated scf accuracy < 0.00763303 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.19E-05, avg # of iterations = 5.6 total cpu time spent up to now is 29.1 secs total energy = -595.42029610 Ry Harris-Foulkes estimate = -595.42097397 Ry estimated scf accuracy < 0.00329545 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.15E-06, avg # of iterations = 3.5 total cpu time spent up to now is 31.8 secs total energy = -595.41900698 Ry Harris-Foulkes estimate = -595.42103020 Ry estimated scf accuracy < 0.00327303 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 34.6 secs total energy = -595.41952526 Ry Harris-Foulkes estimate = -595.41957131 Ry estimated scf accuracy < 0.00009081 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 7.0 total cpu time spent up to now is 39.8 secs total energy = -595.42015084 Ry Harris-Foulkes estimate = -595.42021519 Ry estimated scf accuracy < 0.00036997 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 3.4 total cpu time spent up to now is 42.4 secs total energy = -595.41998560 Ry Harris-Foulkes estimate = -595.42016158 Ry estimated scf accuracy < 0.00029307 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.3 secs total energy = -595.42003221 Ry Harris-Foulkes estimate = -595.42003641 Ry estimated scf accuracy < 0.00000505 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.89E-09, avg # of iterations = 8.3 total cpu time spent up to now is 51.3 secs total energy = -595.42008153 Ry Harris-Foulkes estimate = -595.42010649 Ry estimated scf accuracy < 0.00008591 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.89E-09, avg # of iterations = 4.3 total cpu time spent up to now is 54.6 secs total energy = -595.42007943 Ry Harris-Foulkes estimate = -595.42008402 Ry estimated scf accuracy < 0.00004008 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.89E-09, avg # of iterations = 3.7 total cpu time spent up to now is 57.3 secs total energy = -595.42007185 Ry Harris-Foulkes estimate = -595.42008060 Ry estimated scf accuracy < 0.00002587 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.89E-09, avg # of iterations = 4.2 total cpu time spent up to now is 60.4 secs total energy = -595.42007392 Ry Harris-Foulkes estimate = -595.42007372 Ry estimated scf accuracy < 0.00000705 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 63.3 secs total energy = -595.42007408 Ry Harris-Foulkes estimate = -595.42007529 Ry estimated scf accuracy < 0.00000261 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.08E-09, avg # of iterations = 4.3 total cpu time spent up to now is 66.5 secs total energy = -595.42007521 Ry Harris-Foulkes estimate = -595.42007529 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.85E-10, avg # of iterations = 7.7 total cpu time spent up to now is 72.2 secs total energy = -595.42007505 Ry Harris-Foulkes estimate = -595.42007699 Ry estimated scf accuracy < 0.00000562 Ry iteration # 20 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.85E-10, avg # of iterations = 4.5 total cpu time spent up to now is 75.5 secs total energy = -595.42007551 Ry Harris-Foulkes estimate = -595.42007529 Ry estimated scf accuracy < 0.00000182 Ry iteration # 21 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.85E-10, avg # of iterations = 3.9 total cpu time spent up to now is 78.4 secs total energy = -595.42007493 Ry Harris-Foulkes estimate = -595.42007559 Ry estimated scf accuracy < 0.00000187 Ry iteration # 22 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.85E-10, avg # of iterations = 5.1 total cpu time spent up to now is 82.2 secs total energy = -595.42007556 Ry Harris-Foulkes estimate = -595.42007574 Ry estimated scf accuracy < 0.00000029 Ry iteration # 23 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.85E-10, avg # of iterations = 4.5 total cpu time spent up to now is 85.5 secs total energy = -595.42007505 Ry Harris-Foulkes estimate = -595.42007573 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.19E-11, avg # of iterations = 4.4 total cpu time spent up to now is 88.8 secs total energy = -595.42007507 Ry Harris-Foulkes estimate = -595.42007507 Ry estimated scf accuracy < 6.8E-09 Ry iteration # 25 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.06E-11, avg # of iterations = 4.7 total cpu time spent up to now is 92.3 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 26 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.38E-12, avg # of iterations = 5.1 total cpu time spent up to now is 96.0 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 27 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.38E-12, avg # of iterations = 3.6 total cpu time spent up to now is 98.7 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 28 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.38E-12, avg # of iterations = 4.1 total cpu time spent up to now is 101.8 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 2.5E-11 Ry iteration # 29 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 7.1 total cpu time spent up to now is 106.9 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 30 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.3 total cpu time spent up to now is 110.1 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 4.2E-11 Ry iteration # 31 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 112.9 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 1.8E-11 Ry iteration # 32 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 115.3 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 9.3E-12 Ry iteration # 33 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 117.6 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 5.3E-12 Ry iteration # 34 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 119.8 secs total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 35 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 122.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.1786 ( 7767 PWs) bands (ev): -26.2888 -26.2080 -9.3501 -8.0381 -8.0381 -7.9624 -7.6527 -7.6527 -7.5503 -6.9086 -6.3325 -6.3325 -5.4973 -5.1925 -0.0533 3.8819 3.9652 3.9652 6.4049 6.5778 6.5778 7.8162 8.2048 9.4190 9.4190 9.4414 9.8711 10.2273 10.2273 10.6980 10.9980 10.9980 k =-0.2500 0.0000 0.3571 ( 7819 PWs) bands (ev): -26.2666 -26.2264 -9.3829 -8.6941 -8.2303 -7.9034 -7.8558 -7.6915 -6.9772 -6.7055 -6.0768 -5.9516 -5.6383 -5.3887 1.1486 2.9636 4.5639 5.1002 6.2955 6.5315 6.9156 7.0709 7.5816 8.0835 8.1817 8.9125 9.7798 10.0452 10.0774 10.3331 10.3446 10.6281 k = 0.5000 0.0000-0.1786 ( 7830 PWs) bands (ev): -26.2579 -26.2340 -9.2762 -8.9942 -8.2222 -8.0621 -7.7907 -7.6887 -6.7759 -6.4721 -6.0486 -5.8875 -5.7726 -5.4953 1.5940 2.6045 4.8753 5.7243 5.9666 6.5142 6.6988 7.0883 7.4074 7.8647 8.0911 8.2400 9.7943 9.9119 10.1918 10.2187 10.3223 10.5316 k = 0.2500 0.0000 0.0000 ( 7816 PWs) bands (ev): -26.2850 -26.2109 -9.3731 -8.3356 -8.0775 -7.8572 -7.8028 -7.5629 -7.4447 -6.4854 -6.4563 -6.3463 -5.5058 -5.2607 0.1968 3.6726 3.8745 4.4409 6.3064 6.5634 6.8206 7.5383 7.9975 8.9758 9.3326 9.4925 9.5959 10.0238 10.2935 10.5177 10.8541 11.0922 k =-0.2500 0.2500 0.5357 ( 7816 PWs) bands (ev): -26.2475 -26.2430 -9.2905 -9.1762 -8.3133 -8.1534 -7.6103 -7.5360 -6.5575 -6.5571 -6.0841 -5.9855 -5.7106 -5.5295 2.4198 2.8836 4.4184 5.1259 6.1769 6.4990 6.5842 6.6998 7.4954 8.2873 8.5151 8.5230 9.1698 9.1933 9.5927 9.7817 10.2731 10.4462 k = 0.5000 0.2500 0.0000 ( 7835 PWs) bands (ev): -26.2622 -26.2286 -9.5206 -8.8447 -8.4372 -7.9237 -7.5624 -7.5176 -6.8621 -6.6958 -6.0521 -6.0213 -5.6709 -5.3855 1.8810 3.6150 4.0550 5.2722 5.6200 5.7546 7.2571 7.4559 7.6924 8.1328 8.3367 8.7220 9.3444 9.4410 9.4910 9.6695 9.8435 10.9905 k = 0.2500 0.2500 0.1786 ( 7816 PWs) bands (ev): -26.2728 -26.2205 -9.4332 -8.5405 -8.3597 -7.8942 -7.7058 -7.6468 -7.1032 -6.5768 -6.2687 -6.0090 -5.5861 -5.3769 0.9296 3.4055 4.0991 4.9403 6.0545 6.6044 7.0232 7.0711 7.9018 8.0965 8.9175 9.1529 9.4299 9.8125 9.9829 10.2805 10.2941 11.0057 k = 0.5000-0.5000-0.5357 ( 7832 PWs) bands (ev): -26.2568 -26.2331 -9.5589 -8.8578 -8.5940 -7.8364 -7.6305 -7.5086 -6.7535 -6.4708 -6.2735 -5.8629 -5.6710 -5.4647 2.4880 3.4737 4.2279 4.8359 5.6255 5.6635 7.0697 7.6246 8.0471 8.2097 8.3558 8.6314 8.7720 9.0536 9.4388 9.5139 9.5963 10.9764 k = 0.2500-0.5000-0.3571 ( 7810 PWs) bands (ev): -26.2455 -26.2455 -9.1928 -9.1928 -8.2438 -8.2438 -7.6490 -7.6490 -6.5144 -6.5144 -5.8906 -5.8906 -5.7528 -5.7528 2.3474 2.3474 5.0697 5.0697 6.3848 6.3848 6.6189 6.6189 7.8104 7.8104 8.2743 8.2743 9.5342 9.5342 9.7971 9.7971 10.4572 10.4572 k = 0.0000 0.0000 0.5357 ( 7820 PWs) bands (ev): -26.2618 -26.2291 -9.6134 -8.5223 -8.5223 -7.5610 -7.5610 -7.5584 -7.3023 -7.1528 -5.8965 -5.7578 -5.7578 -5.3020 1.9244 4.1262 4.1262 4.4871 5.5667 5.6445 7.4924 7.4924 8.1891 8.1977 8.6290 8.6290 8.6366 9.3672 9.3672 9.8821 9.8821 10.9460 k = 0.7500 0.0000 0.0000 ( 7814 PWs) bands (ev): -26.2480 -26.2418 -9.4783 -8.9810 -8.4765 -7.9428 -7.5915 -7.4790 -6.8759 -6.5234 -6.1584 -5.8911 -5.5893 -5.5240 2.8813 2.9496 4.4935 4.6934 5.8166 6.0100 6.9915 7.2342 7.5426 8.2274 8.5086 8.5093 9.0712 9.2372 9.2442 9.6386 9.8843 10.7066 highest occupied level (ev): 11.0922 ! total energy = -595.42007508 Ry Harris-Foulkes estimate = -595.42007508 Ry estimated scf accuracy < 9.1E-15 Ry total all-electron energy = -4770.314527 Ry The total energy is the sum of the following terms: one-electron contribution = -27.31484765 Ry hartree contribution = 61.59918515 Ry xc contribution = -82.07462241 Ry ewald contribution = -314.96608579 Ry one-center paw contrib. = -232.66370438 Ry convergence has been achieved in 35 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 3 force = 0.00369945 -0.00369945 0.00000000 atom 8 type 3 force = -0.00369945 0.00369945 -0.00000000 atom 9 type 3 force = -0.00369945 -0.00369945 0.00000000 atom 10 type 3 force = 0.00369945 0.00369945 0.00000000 Total force = 0.010464 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 29.30 0.00004177 0.00000000 0.00000000 6.14 0.00 0.00 -0.00000000 0.00004177 0.00000000 -0.00 6.14 0.00 -0.00000000 0.00000000 0.00051398 -0.00 0.00 75.61 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -595.4200750800 Ry new trust radius = 0.0624482101 bohr ibrav = 7 celldm(1) = 9.45849747 celldm(3) = 1.41651016 Input lattice vectors: 0.50052213 -0.50052213 0.70899468 0.50052213 0.50052213 0.70899468 -0.50052213 -0.50052213 0.70899468 New lattice vectors in INITIAL alat: 0.50052213 -0.50052213 0.70899468 0.50052213 0.50052213 0.70899468 -0.50052213 -0.50052213 0.70899468 New lattice vectors in NEW alat (for information only): 0.50000000 -0.50000000 0.70825508 0.50000000 0.50000000 0.70825508 -0.50000000 -0.50000000 0.70825508 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 1.0E-12 Ry new unit-cell volume = 599.31639 a.u.^3 ( 88.80952 Ang^3 ) density = 4.34388 g/cm^3 CELL_PARAMETERS (alat= 9.44863066) 0.500522129 -0.500522129 0.708994680 0.500522129 0.500522129 0.708994680 -0.500522129 -0.500522129 0.708994680 ATOMIC_POSITIONS (crystal) Ca 0.5000000000 0.2500000000 0.7500000000 Ca 0.5000000000 0.7500000000 0.2500000000 Si 0.0000000000 -0.0000000000 -0.0000000000 Si 0.0000000000 0.5000000000 0.5000000000 O 0.0000000000 0.2500000000 0.2500000000 O 0.0000000000 0.7500000000 0.7500000000 O 0.9383830661 0.7808084670 0.2808084670 O 0.0616169339 0.2191915330 0.7191915330 O 0.5000000000 0.2808084670 0.2191915330 O 0.5000000000 0.7191915330 0.7808084670 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 64.94356, renormalised to 64.00000 total cpu time spent up to now is 127.4 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 7.4 total cpu time spent up to now is 133.0 secs total energy = -595.39609190 Ry Harris-Foulkes estimate = -595.00096808 Ry estimated scf accuracy < 0.01675640 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.62E-05, avg # of iterations = 4.4 total cpu time spent up to now is 136.2 secs total energy = -595.41553515 Ry Harris-Foulkes estimate = -595.42937814 Ry estimated scf accuracy < 0.02926156 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.62E-05, avg # of iterations = 4.5 total cpu time spent up to now is 139.5 secs total energy = -595.42330037 Ry Harris-Foulkes estimate = -595.42579455 Ry estimated scf accuracy < 0.01175249 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.84E-05, avg # of iterations = 3.1 total cpu time spent up to now is 141.9 secs total energy = -595.42002852 Ry Harris-Foulkes estimate = -595.42399952 Ry estimated scf accuracy < 0.00709997 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.11E-05, avg # of iterations = 3.7 total cpu time spent up to now is 144.7 secs total energy = -595.42104599 Ry Harris-Foulkes estimate = -595.42122541 Ry estimated scf accuracy < 0.00046875 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 5.8 total cpu time spent up to now is 149.0 secs total energy = -595.42291199 Ry Harris-Foulkes estimate = -595.42257078 Ry estimated scf accuracy < 0.00056206 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.9 total cpu time spent up to now is 151.9 secs total energy = -595.42312930 Ry Harris-Foulkes estimate = -595.42303601 Ry estimated scf accuracy < 0.00173032 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.5 total cpu time spent up to now is 154.5 secs total energy = -595.42317520 Ry Harris-Foulkes estimate = -595.42319130 Ry estimated scf accuracy < 0.00226054 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 156.8 secs total energy = -595.42341448 Ry Harris-Foulkes estimate = -595.42318844 Ry estimated scf accuracy < 0.00230810 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 159.2 secs total energy = -595.42117784 Ry Harris-Foulkes estimate = -595.42343007 Ry estimated scf accuracy < 0.00278506 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 5.1 total cpu time spent up to now is 162.9 secs total energy = -595.42253019 Ry Harris-Foulkes estimate = -595.42303107 Ry estimated scf accuracy < 0.00209210 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 4.5 total cpu time spent up to now is 166.2 secs total energy = -595.42234567 Ry Harris-Foulkes estimate = -595.42285760 Ry estimated scf accuracy < 0.00143584 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.6 total cpu time spent up to now is 168.9 secs total energy = -595.42248961 Ry Harris-Foulkes estimate = -595.42242017 Ry estimated scf accuracy < 0.00047751 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.2 total cpu time spent up to now is 171.3 secs total energy = -595.42219617 Ry Harris-Foulkes estimate = -595.42251468 Ry estimated scf accuracy < 0.00050555 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.32E-07, avg # of iterations = 3.8 total cpu time spent up to now is 174.2 secs total energy = -595.42232915 Ry Harris-Foulkes estimate = -595.42232958 Ry estimated scf accuracy < 0.00000598 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 7.2 total cpu time spent up to now is 179.4 secs total energy = -595.42239805 Ry Harris-Foulkes estimate = -595.42240354 Ry estimated scf accuracy < 0.00005864 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 3.8 total cpu time spent up to now is 182.3 secs total energy = -595.42240072 Ry Harris-Foulkes estimate = -595.42239984 Ry estimated scf accuracy < 0.00005168 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 3.2 total cpu time spent up to now is 184.7 secs total energy = -595.42245488 Ry Harris-Foulkes estimate = -595.42240110 Ry estimated scf accuracy < 0.00005423 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 4.4 total cpu time spent up to now is 187.9 secs total energy = -595.42249022 Ry Harris-Foulkes estimate = -595.42246882 Ry estimated scf accuracy < 0.00023940 Ry iteration # 20 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 5.8 total cpu time spent up to now is 192.2 secs total energy = -595.42232111 Ry Harris-Foulkes estimate = -595.42249952 Ry estimated scf accuracy < 0.00035190 Ry iteration # 21 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.35E-09, avg # of iterations = 7.0 total cpu time spent up to now is 197.3 secs total energy = -595.42237959 Ry Harris-Foulkes estimate = -595.42237944 Ry estimated scf accuracy < 0.00000308 Ry iteration # 22 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.82E-09, avg # of iterations = 4.6 total cpu time spent up to now is 200.7 secs total energy = -595.42239063 Ry Harris-Foulkes estimate = -595.42238319 Ry estimated scf accuracy < 0.00000190 Ry iteration # 23 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.97E-09, avg # of iterations = 4.8 total cpu time spent up to now is 204.2 secs total energy = -595.42239172 Ry Harris-Foulkes estimate = -595.42239554 Ry estimated scf accuracy < 0.00003154 Ry iteration # 24 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.97E-09, avg # of iterations = 4.2 total cpu time spent up to now is 207.3 secs total energy = -595.42238156 Ry Harris-Foulkes estimate = -595.42239283 Ry estimated scf accuracy < 0.00002814 Ry iteration # 25 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.97E-09, avg # of iterations = 4.3 total cpu time spent up to now is 210.5 secs total energy = -595.42238229 Ry Harris-Foulkes estimate = -595.42238317 Ry estimated scf accuracy < 0.00000624 Ry iteration # 26 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.97E-09, avg # of iterations = 4.2 total cpu time spent up to now is 213.6 secs total energy = -595.42238188 Ry Harris-Foulkes estimate = -595.42238307 Ry estimated scf accuracy < 0.00000324 Ry iteration # 27 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.97E-09, avg # of iterations = 3.7 total cpu time spent up to now is 216.4 secs total energy = -595.42238164 Ry Harris-Foulkes estimate = -595.42238224 Ry estimated scf accuracy < 0.00000073 Ry iteration # 28 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.14E-09, avg # of iterations = 5.5 total cpu time spent up to now is 220.4 secs total energy = -595.42238287 Ry Harris-Foulkes estimate = -595.42238292 Ry estimated scf accuracy < 0.00000144 Ry iteration # 29 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 223.3 secs total energy = -595.42238144 Ry Harris-Foulkes estimate = -595.42238321 Ry estimated scf accuracy < 0.00000213 Ry iteration # 30 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 226.4 secs total energy = -595.42238183 Ry Harris-Foulkes estimate = -595.42238315 Ry estimated scf accuracy < 0.00000235 Ry iteration # 31 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 229.8 secs total energy = -595.42238230 Ry Harris-Foulkes estimate = -595.42238242 Ry estimated scf accuracy < 0.00000019 Ry iteration # 32 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.00E-10, avg # of iterations = 4.4 total cpu time spent up to now is 233.1 secs total energy = -595.42238250 Ry Harris-Foulkes estimate = -595.42238251 Ry estimated scf accuracy < 0.00000009 Ry iteration # 33 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.38E-10, avg # of iterations = 4.1 total cpu time spent up to now is 236.1 secs total energy = -595.42238245 Ry Harris-Foulkes estimate = -595.42238253 Ry estimated scf accuracy < 0.00000011 Ry iteration # 34 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 239.1 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238248 Ry estimated scf accuracy < 2.4E-09 Ry iteration # 35 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 5.7 total cpu time spent up to now is 243.3 secs total energy = -595.42238250 Ry Harris-Foulkes estimate = -595.42238250 Ry estimated scf accuracy < 0.00000002 Ry iteration # 36 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 3.7 total cpu time spent up to now is 246.1 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238250 Ry estimated scf accuracy < 0.00000003 Ry iteration # 37 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 3.8 total cpu time spent up to now is 248.9 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 3.8 total cpu time spent up to now is 251.8 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 39 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 3.2 total cpu time spent up to now is 254.2 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 40 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.75E-12, avg # of iterations = 3.7 total cpu time spent up to now is 257.0 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 7.3E-10 Ry iteration # 41 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.14E-12, avg # of iterations = 5.7 total cpu time spent up to now is 261.2 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 42 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.30E-13, avg # of iterations = 4.6 total cpu time spent up to now is 264.6 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 43 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.30E-13, avg # of iterations = 3.8 total cpu time spent up to now is 267.4 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 44 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.30E-13, avg # of iterations = 3.2 total cpu time spent up to now is 269.8 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 45 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.03E-13, avg # of iterations = 3.2 total cpu time spent up to now is 272.2 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 46 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.72E-13, avg # of iterations = 4.1 total cpu time spent up to now is 275.3 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 5.4E-11 Ry iteration # 47 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.5 total cpu time spent up to now is 278.6 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 4.3E-11 Ry iteration # 48 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.2 total cpu time spent up to now is 281.0 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 2.2E-11 Ry iteration # 49 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 283.3 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 8.1E-12 Ry iteration # 50 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 285.6 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 3.8E-12 Ry iteration # 51 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 287.8 secs total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 52 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 290.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1763 ( 7767 PWs) bands (ev): -26.5660 -26.4907 -9.4757 -8.2735 -8.2735 -8.1907 -7.9126 -7.9126 -7.8002 -6.9801 -6.5670 -6.5670 -5.6894 -5.4183 -0.2005 3.7678 3.7910 3.7910 6.1678 6.4325 6.4325 7.6436 7.9870 9.2259 9.2482 9.2482 9.6447 10.0038 10.0038 10.5100 10.7593 10.7593 k =-0.2497 0.0000 0.3526 ( 7819 PWs) bands (ev): -26.5460 -26.5073 -9.5281 -8.8642 -8.4452 -8.1376 -8.0975 -7.9493 -7.2147 -6.8410 -6.3177 -6.2033 -5.8503 -5.6169 0.9771 2.8240 4.3818 4.9482 6.1003 6.3433 6.7622 6.9204 7.3816 7.8944 8.0202 8.7197 9.5911 9.8204 9.8684 10.1038 10.1227 10.4284 k = 0.4995 0.0000-0.1763 ( 7830 PWs) bands (ev): -26.5364 -26.5159 -9.4069 -9.1618 -8.4299 -8.2868 -8.0448 -7.9539 -7.0251 -6.7129 -6.2277 -6.1121 -5.9411 -5.7544 1.4489 2.4301 4.7209 5.5531 5.7761 6.3646 6.5322 6.9427 7.2031 7.6621 7.9099 8.0449 9.5813 9.6907 9.9585 10.0158 10.1158 10.3272 k = 0.2497 0.0000 0.0000 ( 7816 PWs) bands (ev): -26.5618 -26.4940 -9.4894 -8.5365 -8.3032 -8.0926 -8.0665 -7.8440 -7.6927 -6.6962 -6.6020 -6.5653 -5.6743 -5.5007 0.0581 3.4882 3.7574 4.2697 6.1672 6.4240 6.5877 7.3295 7.8274 8.7872 9.1075 9.2672 9.4067 9.8065 10.0690 10.3215 10.6094 10.8636 k =-0.2497 0.2497 0.5289 ( 7816 PWs) bands (ev): -26.5289 -26.5221 -9.4520 -9.3182 -8.5137 -8.3696 -7.8795 -7.8070 -6.7959 -6.7147 -6.3268 -6.1797 -5.9496 -5.7746 2.2206 2.7498 4.2294 4.9764 6.0095 6.3252 6.4328 6.5135 7.3153 8.1273 8.3094 8.3510 8.9815 8.9846 9.3767 9.5606 10.0730 10.2293 k = 0.4995 0.2497 0.0000 ( 7835 PWs) bands (ev): -26.5401 -26.5112 -9.6446 -9.0241 -8.6381 -8.1474 -7.8337 -7.8003 -7.0891 -6.9330 -6.2302 -6.1967 -5.9206 -5.6104 1.7417 3.4068 3.9487 5.0911 5.4135 5.6286 7.0828 7.3144 7.4879 7.9427 8.1608 8.4865 9.1293 9.2383 9.2891 9.4570 9.6233 10.7538 k = 0.2497 0.2497 0.1763 ( 7816 PWs) bands (ev): -26.5507 -26.5029 -9.5583 -8.7278 -8.5617 -8.1379 -7.9694 -7.9017 -7.3550 -6.8138 -6.3931 -6.2645 -5.7817 -5.6016 0.7837 3.2700 3.9365 4.7597 5.9183 6.4341 6.8036 6.8943 7.7194 7.9121 8.7138 8.9639 9.2231 9.5874 9.7764 10.0561 10.0772 10.7617 k = 0.4995-0.4995-0.5289 ( 7832 PWs) bands (ev): -26.5353 -26.5150 -9.6863 -9.0295 -8.7853 -8.0797 -7.8839 -7.7807 -6.9932 -6.7043 -6.5190 -6.0049 -5.9503 -5.6438 2.3579 3.3384 4.0813 4.6414 5.4342 5.4990 6.9043 7.4151 7.8611 8.0693 8.1793 8.4039 8.5647 8.8443 9.2143 9.3204 9.3577 10.7277 k = 0.2497-0.4995-0.3526 ( 7810 PWs) bands (ev): -26.5257 -26.5257 -9.3379 -9.3379 -8.4593 -8.4593 -7.9090 -7.9090 -6.7708 -6.7708 -6.1148 -6.1148 -5.9391 -5.9391 2.2009 2.2009 4.9085 4.9085 6.2155 6.2155 6.4304 6.4304 7.6053 7.6053 8.1033 8.1033 9.3385 9.3385 9.5861 9.5861 10.2176 10.2176 k = 0.0000 0.0000 0.5289 ( 7820 PWs) bands (ev): -26.5428 -26.5087 -9.7712 -8.7180 -8.7180 -7.8316 -7.8316 -7.8312 -7.3534 -7.2815 -6.1596 -6.0369 -6.0369 -5.5162 1.6917 3.9373 3.9373 4.4032 5.4319 5.4507 7.3127 7.3127 7.9449 7.9805 8.4685 8.5045 8.5045 9.1700 9.1700 9.6832 9.6832 10.7512 k = 0.7492 0.0000 0.0000 ( 7814 PWs) bands (ev): -26.5301 -26.5205 -9.6417 -9.1297 -8.6730 -8.1597 -7.8622 -7.7630 -6.9974 -6.6561 -6.4556 -6.1406 -5.8713 -5.7402 2.6041 2.8003 4.4032 4.4991 5.6937 5.8187 6.8217 7.0524 7.4102 8.0053 8.2962 8.3416 8.8734 9.0318 9.0468 9.4785 9.6914 10.5106 highest occupied level (ev): 10.8636 ! total energy = -595.42238249 Ry Harris-Foulkes estimate = -595.42238249 Ry estimated scf accuracy < 7.9E-14 Ry total all-electron energy = -4770.316835 Ry The total energy is the sum of the following terms: one-electron contribution = -29.49671826 Ry hartree contribution = 62.13824012 Ry xc contribution = -81.95460921 Ry ewald contribution = -313.44766042 Ry one-center paw contrib. = -232.66163472 Ry convergence has been achieved in 52 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 3 force = 0.00229012 -0.00229012 -0.00000000 atom 8 type 3 force = -0.00229012 0.00229012 -0.00000000 atom 9 type 3 force = -0.00229012 -0.00229012 0.00000000 atom 10 type 3 force = 0.00229012 0.00229012 0.00000000 Total force = 0.006477 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -10.15 -0.00014887 -0.00000000 -0.00000000 -21.90 -0.00 -0.00 -0.00000000 -0.00014887 0.00000000 -0.00 -21.90 0.00 -0.00000000 0.00000000 0.00009080 -0.00 0.00 13.36 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -595.4200750800 Ry enthalpy new = -595.4223824922 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0284740435 bohr ibrav = 7 celldm(1) = 9.41948633 celldm(3) = 1.43064859 Input lattice vectors: 0.49845775 -0.49845775 0.71311788 0.49845775 0.49845775 0.71311788 -0.49845775 -0.49845775 0.71311788 New lattice vectors in INITIAL alat: 0.49845775 -0.49845775 0.71311788 0.49845775 0.49845775 0.71311788 -0.49845775 -0.49845775 0.71311788 New lattice vectors in NEW alat (for information only): 0.50000000 -0.50000000 0.71532430 0.50000000 0.50000000 0.71532430 -0.50000000 -0.50000000 0.71532430 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 2.3E-14 Ry new unit-cell volume = 597.83954 a.u.^3 ( 88.59068 Ang^3 ) density = 4.35461 g/cm^3 CELL_PARAMETERS (alat= 9.44863066) 0.498457748 -0.498457748 0.713117877 0.498457748 0.498457748 0.713117877 -0.498457748 -0.498457748 0.713117877 ATOMIC_POSITIONS (crystal) Ca 0.5000000000 0.2500000000 0.7500000000 Ca 0.5000000000 0.7500000000 0.2500000000 Si 0.0000000000 -0.0000000000 -0.0000000000 Si 0.0000000000 0.5000000000 0.5000000000 O 0.0000000000 0.2500000000 0.2500000000 O 0.0000000000 0.7500000000 0.7500000000 O 0.9391454982 0.7804272509 0.2804272509 O 0.0608545018 0.2195727491 0.7195727491 O 0.5000000000 0.2804272509 0.2195727491 O 0.5000000000 0.7195727491 0.7804272509 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 63.84192, renormalised to 64.00000 total cpu time spent up to now is 295.4 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.9 total cpu time spent up to now is 299.1 secs total energy = -595.42170487 Ry Harris-Foulkes estimate = -595.49328161 Ry estimated scf accuracy < 0.00039947 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.24E-07, avg # of iterations = 6.8 total cpu time spent up to now is 304.1 secs total energy = -595.42302754 Ry Harris-Foulkes estimate = -595.42337430 Ry estimated scf accuracy < 0.00080209 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.24E-07, avg # of iterations = 3.9 total cpu time spent up to now is 307.0 secs total energy = -595.42298346 Ry Harris-Foulkes estimate = -595.42315908 Ry estimated scf accuracy < 0.00030293 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.73E-07, avg # of iterations = 4.3 total cpu time spent up to now is 310.2 secs total energy = -595.42308503 Ry Harris-Foulkes estimate = -595.42308573 Ry estimated scf accuracy < 0.00000186 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.91E-09, avg # of iterations = 8.3 total cpu time spent up to now is 316.2 secs total energy = -595.42313728 Ry Harris-Foulkes estimate = -595.42314558 Ry estimated scf accuracy < 0.00004180 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.91E-09, avg # of iterations = 4.4 total cpu time spent up to now is 319.5 secs total energy = -595.42311979 Ry Harris-Foulkes estimate = -595.42313858 Ry estimated scf accuracy < 0.00002796 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.91E-09, avg # of iterations = 5.8 total cpu time spent up to now is 323.7 secs total energy = -595.42312884 Ry Harris-Foulkes estimate = -595.42313008 Ry estimated scf accuracy < 0.00000238 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.91E-09, avg # of iterations = 4.4 total cpu time spent up to now is 327.0 secs total energy = -595.42312978 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.74E-10, avg # of iterations = 3.9 total cpu time spent up to now is 329.9 secs total energy = -595.42312996 Ry Harris-Foulkes estimate = -595.42312999 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.75E-11, avg # of iterations = 6.4 total cpu time spent up to now is 334.6 secs total energy = -595.42313011 Ry Harris-Foulkes estimate = -595.42313012 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.75E-11, avg # of iterations = 3.8 total cpu time spent up to now is 337.4 secs total energy = -595.42313099 Ry Harris-Foulkes estimate = -595.42313012 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.75E-11, avg # of iterations = 4.3 total cpu time spent up to now is 340.5 secs total energy = -595.42312993 Ry Harris-Foulkes estimate = -595.42313105 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.75E-11, avg # of iterations = 6.5 total cpu time spent up to now is 345.2 secs total energy = -595.42313008 Ry Harris-Foulkes estimate = -595.42313007 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.83E-12, avg # of iterations = 5.8 total cpu time spent up to now is 349.4 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.83E-12, avg # of iterations = 5.0 total cpu time spent up to now is 353.1 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.83E-12, avg # of iterations = 3.7 total cpu time spent up to now is 355.9 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.08E-12, avg # of iterations = 4.5 total cpu time spent up to now is 359.2 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.08E-12, avg # of iterations = 3.9 total cpu time spent up to now is 362.1 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.58E-12, avg # of iterations = 3.0 total cpu time spent up to now is 364.4 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 20 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.58E-12, avg # of iterations = 3.0 total cpu time spent up to now is 366.6 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 21 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-12, avg # of iterations = 3.9 total cpu time spent up to now is 369.5 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 4.7E-11 Ry iteration # 22 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 6.5 total cpu time spent up to now is 374.3 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 4.8E-10 Ry iteration # 23 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.4 total cpu time spent up to now is 377.5 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 7.7E-11 Ry iteration # 24 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.5 total cpu time spent up to now is 380.8 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 3.2E-13 Ry iteration # 25 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.8 total cpu time spent up to now is 383.7 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 2.7E-11 Ry iteration # 26 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.2 total cpu time spent up to now is 386.2 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 2.3E-11 Ry iteration # 27 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 388.5 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 7.4E-12 Ry iteration # 28 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 390.8 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 29 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 393.1 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 8.8E-12 Ry iteration # 30 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 395.3 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 31 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 397.6 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 3.6E-12 Ry iteration # 32 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 399.9 secs total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 2.2E-12 Ry iteration # 33 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 402.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1753 ( 7767 PWs) bands (ev): -26.5294 -26.4527 -9.4623 -8.2418 -8.2418 -8.1427 -7.8705 -7.8705 -7.7634 -6.8834 -6.5748 -6.5748 -5.6505 -5.4022 -0.1820 3.7985 3.7985 3.8319 6.1396 6.4854 6.4854 7.6978 8.0022 9.2452 9.3053 9.3053 9.6902 10.0447 10.0447 10.5845 10.7879 10.7879 k =-0.2508 0.0000 0.3506 ( 7819 PWs) bands (ev): -26.5095 -26.4691 -9.5161 -8.8319 -8.4110 -8.1005 -8.0578 -7.9098 -7.1677 -6.7554 -6.3116 -6.2067 -5.8087 -5.6050 0.9896 2.8602 4.3892 4.9933 6.0961 6.3713 6.8116 6.9744 7.3992 7.9383 8.0640 8.7549 9.6404 9.8560 9.9130 10.1304 10.1563 10.4890 k = 0.5015 0.0000-0.1753 ( 7830 PWs) bands (ev): -26.4985 -26.4791 -9.3766 -9.1427 -8.3914 -8.2510 -8.0097 -7.9228 -6.9879 -6.6846 -6.1580 -6.1108 -5.8851 -5.7508 1.4860 2.4387 4.7599 5.5858 5.7920 6.3958 6.5891 6.9926 7.2150 7.6764 7.9472 8.0615 9.6171 9.7186 9.9801 10.0661 10.1689 10.3748 k = 0.2508 0.0000 0.0000 ( 7816 PWs) bands (ev): -26.5246 -26.4566 -9.4643 -8.4986 -8.2710 -8.0491 -8.0347 -7.8159 -7.6582 -6.7004 -6.5718 -6.5044 -5.6215 -5.4898 0.0886 3.4884 3.8141 4.2875 6.2175 6.4810 6.5687 7.3466 7.8839 8.8211 9.1164 9.3050 9.4521 9.8513 10.1107 10.3840 10.6306 10.9012 k =-0.2508 0.2508 0.5259 ( 7816 PWs) bands (ev): -26.4927 -26.4836 -9.4405 -9.2834 -8.4776 -8.3374 -7.8452 -7.7659 -6.7617 -6.6282 -6.3211 -6.1295 -5.9436 -5.7624 2.2198 2.8111 4.2260 5.0226 6.0369 6.3445 6.4844 6.5448 7.3401 8.1732 8.3300 8.4044 9.0150 9.0216 9.4068 9.5862 10.1236 10.2688 k = 0.5015 0.2508 0.0000 ( 7835 PWs) bands (ev): -26.5019 -26.4746 -9.6113 -9.0001 -8.6094 -8.1077 -7.7944 -7.7703 -7.0695 -6.9382 -6.1931 -6.0914 -5.9098 -5.5861 1.7968 3.3969 4.0120 5.1144 5.4208 5.6722 7.1168 7.3686 7.5132 7.9719 8.2021 8.4784 9.1557 9.2706 9.3289 9.4921 9.6551 10.7818 k = 0.2508 0.2508 0.1753 ( 7816 PWs) bands (ev): -26.5135 -26.4654 -9.5322 -8.6979 -8.5262 -8.1103 -7.9330 -7.8582 -7.3229 -6.8187 -6.2984 -6.2658 -5.7405 -5.5782 0.8184 3.3142 3.9521 4.7796 5.9627 6.4740 6.7948 6.9264 7.7629 7.9457 8.7521 8.9988 9.2532 9.6160 9.8246 10.0854 10.1196 10.7848 k = 0.5015-0.5015-0.5259 ( 7832 PWs) bands (ev): -26.4974 -26.4782 -9.6540 -9.0029 -8.7540 -8.0531 -7.8403 -7.7386 -7.0053 -6.7065 -6.4770 -5.9516 -5.8980 -5.5920 2.4335 3.3925 4.1076 4.6417 5.4312 5.5386 6.9434 7.4334 7.8928 8.1261 8.2078 8.4186 8.5830 8.8778 9.2296 9.3636 9.3684 10.7453 k = 0.2508-0.5015-0.3506 ( 7810 PWs) bands (ev): -26.4883 -26.4883 -9.3101 -9.3101 -8.4302 -8.4302 -7.8681 -7.8681 -6.7454 -6.7454 -6.1106 -6.1106 -5.8736 -5.8736 2.2417 2.2417 4.9401 4.9401 6.2458 6.2458 6.4519 6.4519 7.6154 7.6154 8.1462 8.1462 9.3836 9.3836 9.6212 9.6212 10.2367 10.2367 k = 0.0000 0.0000 0.5259 ( 7820 PWs) bands (ev): -26.5072 -26.4697 -9.7684 -8.6853 -8.6853 -7.7960 -7.7916 -7.7916 -7.2506 -7.2103 -6.1395 -6.0432 -6.0432 -5.4976 1.6667 3.9291 3.9291 4.5256 5.4337 5.5041 7.3356 7.3356 7.9543 7.9960 8.5068 8.5911 8.5911 9.2123 9.2123 9.7311 9.7311 10.8220 k = 0.7523 0.0000 0.0000 ( 7814 PWs) bands (ev): -26.4944 -26.4816 -9.6354 -9.0936 -8.6380 -8.1207 -7.8240 -7.7317 -6.9024 -6.5615 -6.4534 -6.1412 -5.8756 -5.7281 2.5538 2.8407 4.4894 4.4940 5.7815 5.8109 6.8532 7.0909 7.4716 7.9934 8.3028 8.4028 8.9121 9.0667 9.0891 9.5448 9.7426 10.5754 highest occupied level (ev): 10.9012 ! total energy = -595.42313009 Ry Harris-Foulkes estimate = -595.42313009 Ry estimated scf accuracy < 5.9E-15 Ry total all-electron energy = -4770.317582 Ry The total energy is the sum of the following terms: one-electron contribution = -29.07471480 Ry hartree contribution = 62.01503287 Ry xc contribution = -81.97234532 Ry ewald contribution = -313.72911426 Ry one-center paw contrib. = -232.66198858 Ry convergence has been achieved in 33 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = -0.00000000 0.00000000 0.00000000 atom 7 type 3 force = 0.00121308 -0.00121308 -0.00000000 atom 8 type 3 force = -0.00121308 0.00121308 -0.00000000 atom 9 type 3 force = -0.00121308 -0.00121308 0.00000000 atom 10 type 3 force = 0.00121308 0.00121308 -0.00000000 Total force = 0.003431 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.80 -0.00005821 -0.00000000 -0.00000000 -8.56 -0.00 -0.00 -0.00000000 -0.00005821 0.00000000 -0.00 -8.56 0.00 -0.00000000 0.00000000 0.00001858 -0.00 0.00 2.73 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -595.4223824922 Ry enthalpy new = -595.4231300937 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0127471608 bohr ibrav = 7 celldm(1) = 9.39753682 celldm(3) = 1.43772809 Input lattice vectors: 0.49729623 -0.49729623 0.71497676 0.49729623 0.49729623 0.71497676 -0.49729623 -0.49729623 0.71497676 New lattice vectors in INITIAL alat: 0.49729623 -0.49729623 0.71497676 0.49729623 0.49729623 0.71497676 -0.49729623 -0.49729623 0.71497676 New lattice vectors in NEW alat (for information only): 0.50000000 -0.50000000 0.71886405 0.50000000 0.50000000 0.71886405 -0.50000000 -0.50000000 0.71886405 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 1.2E-14 Ry new unit-cell volume = 596.60772 a.u.^3 ( 88.40814 Ang^3 ) density = 4.36360 g/cm^3 CELL_PARAMETERS (alat= 9.44863066) 0.497296230 -0.497296230 0.714976761 0.497296230 0.497296230 0.714976761 -0.497296230 -0.497296230 0.714976761 ATOMIC_POSITIONS (crystal) Ca 0.5000000000 0.2500000000 0.7500000000 Ca 0.5000000000 0.7500000000 0.2500000000 Si 0.0000000000 -0.0000000000 -0.0000000000 Si 0.0000000000 0.5000000000 0.5000000000 O 0.0000000000 0.2500000000 0.2500000000 O 0.0000000000 0.7500000000 0.7500000000 O 0.9396751998 0.7801624001 0.2801624001 O 0.0603248002 0.2198375999 0.7198375999 O 0.5000000000 0.2801624001 0.2198375999 O 0.5000000000 0.7198375999 0.7801624001 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 63.86788, renormalised to 64.00000 total cpu time spent up to now is 407.4 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 3.7 total cpu time spent up to now is 410.3 secs total energy = -595.42256541 Ry Harris-Foulkes estimate = -595.48171543 Ry estimated scf accuracy < 0.00023691 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.70E-07, avg # of iterations = 6.3 total cpu time spent up to now is 414.9 secs total energy = -595.42317731 Ry Harris-Foulkes estimate = -595.42338186 Ry estimated scf accuracy < 0.00046500 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.70E-07, avg # of iterations = 4.0 total cpu time spent up to now is 417.8 secs total energy = -595.42316180 Ry Harris-Foulkes estimate = -595.42325929 Ry estimated scf accuracy < 0.00019925 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.11E-07, avg # of iterations = 3.7 total cpu time spent up to now is 420.6 secs total energy = -595.42319588 Ry Harris-Foulkes estimate = -595.42320344 Ry estimated scf accuracy < 0.00001431 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.24E-08, avg # of iterations = 6.1 total cpu time spent up to now is 425.0 secs total energy = -595.42323090 Ry Harris-Foulkes estimate = -595.42323568 Ry estimated scf accuracy < 0.00001045 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.63E-08, avg # of iterations = 3.5 total cpu time spent up to now is 427.7 secs total energy = -595.42322968 Ry Harris-Foulkes estimate = -595.42323269 Ry estimated scf accuracy < 0.00000364 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.69E-09, avg # of iterations = 4.6 total cpu time spent up to now is 431.1 secs total energy = -595.42323135 Ry Harris-Foulkes estimate = -595.42323327 Ry estimated scf accuracy < 0.00000303 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 434.1 secs total energy = -595.42323221 Ry Harris-Foulkes estimate = -595.42323264 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.08E-09, avg # of iterations = 4.4 total cpu time spent up to now is 437.3 secs total energy = -595.42323264 Ry Harris-Foulkes estimate = -595.42323257 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.62E-11, avg # of iterations = 8.6 total cpu time spent up to now is 443.4 secs total energy = -595.42323252 Ry Harris-Foulkes estimate = -595.42323294 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.62E-11, avg # of iterations = 6.6 total cpu time spent up to now is 448.2 secs total energy = -595.42323266 Ry Harris-Foulkes estimate = -595.42323266 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 7.5 total cpu time spent up to now is 453.6 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323275 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 4.8 total cpu time spent up to now is 457.1 secs total energy = -595.42323268 Ry Harris-Foulkes estimate = -595.42323268 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 3.7 total cpu time spent up to now is 459.9 secs total energy = -595.42323268 Ry Harris-Foulkes estimate = -595.42323269 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 3.1 total cpu time spent up to now is 462.2 secs total energy = -595.42323268 Ry Harris-Foulkes estimate = -595.42323268 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 464.5 secs total energy = -595.42323264 Ry Harris-Foulkes estimate = -595.42323268 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 4.6 total cpu time spent up to now is 467.8 secs total energy = -595.42323266 Ry Harris-Foulkes estimate = -595.42323268 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 4.6 total cpu time spent up to now is 471.1 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 3.2 total cpu time spent up to now is 473.5 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.57E-11, avg # of iterations = 3.4 total cpu time spent up to now is 476.1 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 3.5E-09 Ry iteration # 21 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.48E-12, avg # of iterations = 3.5 total cpu time spent up to now is 478.6 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 5.0E-09 Ry iteration # 22 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 5.48E-12, avg # of iterations = 3.8 total cpu time spent up to now is 481.4 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 23 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.84E-13, avg # of iterations = 5.8 total cpu time spent up to now is 485.6 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 24 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.84E-13, avg # of iterations = 4.2 total cpu time spent up to now is 488.8 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 5.7E-11 Ry iteration # 25 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.0 total cpu time spent up to now is 491.8 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 26 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 494.1 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 27 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.2 total cpu time spent up to now is 496.5 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 6.7E-11 Ry iteration # 28 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.3 total cpu time spent up to now is 499.0 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.9E-11 Ry iteration # 29 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.5 total cpu time spent up to now is 501.6 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 3.0E-12 Ry iteration # 30 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.6 total cpu time spent up to now is 504.4 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 8.4E-12 Ry iteration # 31 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 506.7 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 9.1E-12 Ry iteration # 32 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 509.0 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 9.9E-12 Ry iteration # 33 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 511.2 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 8.7E-12 Ry iteration # 34 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 513.5 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 6.3E-12 Ry iteration # 35 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 515.7 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 4.3E-13 Ry iteration # 36 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 517.9 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 37 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 520.1 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.0E-12 Ry iteration # 38 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 522.4 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.5E-12 Ry iteration # 39 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 524.7 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.9E-12 Ry iteration # 40 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 526.9 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 5.4E-13 Ry iteration # 41 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 529.2 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.3E-12 Ry iteration # 42 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 531.5 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 8.0E-12 Ry iteration # 43 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 533.8 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 44 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 536.0 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 4.7E-12 Ry iteration # 45 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 538.3 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 4.8E-12 Ry iteration # 46 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 540.6 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 47 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 542.8 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 48 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 545.1 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 4.5E-13 Ry iteration # 49 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 547.4 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.4E-13 Ry iteration # 50 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 549.7 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 51 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 552.0 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 52 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 554.2 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 53 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 556.5 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.7E-13 Ry iteration # 54 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 558.8 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 2.7E-13 Ry iteration # 55 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 561.0 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 3.2E-13 Ry iteration # 56 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 563.3 secs total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 1.6E-14 Ry iteration # 57 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 565.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.1748 ( 7767 PWs) bands (ev): -26.4967 -26.4189 -9.4500 -8.2135 -8.2135 -8.1052 -7.8351 -7.8351 -7.7320 -6.8269 -6.5687 -6.5687 -5.6199 -5.3833 -0.1658 3.8102 3.8102 3.8719 6.1347 6.5211 6.5211 7.7359 8.0211 9.2665 9.3454 9.3454 9.7266 10.0778 10.0778 10.6376 10.8150 10.8150 k =-0.2514 0.0000 0.3497 ( 7819 PWs) bands (ev): -26.4768 -26.4353 -9.5033 -8.8064 -8.3821 -8.0692 -8.0245 -7.8761 -7.1319 -6.7037 -6.2957 -6.1973 -5.7753 -5.5881 1.0036 2.8857 4.4016 5.0249 6.1019 6.3950 6.8457 7.0123 7.4186 7.9721 8.0958 8.7831 9.6771 9.8862 9.9475 10.1558 10.1849 10.5341 k = 0.5027 0.0000-0.1748 ( 7830 PWs) bands (ev): -26.4650 -26.4461 -9.3542 -9.1245 -8.3604 -8.2210 -7.9787 -7.8936 -6.9578 -6.6605 -6.1092 -6.0998 -5.8446 -5.7372 1.5125 2.4507 4.7882 5.6119 5.8102 6.4182 6.6296 7.0270 7.2305 7.6935 7.9767 8.0800 9.6473 9.7449 10.0025 10.1040 10.2087 10.4109 k = 0.2514 0.0000 0.0000 ( 7816 PWs) bands (ev): -26.4915 -26.4231 -9.4459 -8.4683 -8.2429 -8.0139 -8.0051 -7.7877 -7.6280 -6.6918 -6.5657 -6.4454 -5.5836 -5.4734 0.1110 3.4966 3.8501 4.3049 6.2514 6.5187 6.5684 7.3665 7.9232 8.8488 9.1324 9.3366 9.4866 9.8868 10.1445 10.4299 10.6537 10.9329 k =-0.2514 0.2514 0.5245 ( 7816 PWs) bands (ev): -26.4600 -26.4497 -9.4269 -9.2577 -8.4483 -8.3099 -7.8138 -7.7308 -6.7343 -6.5748 -6.3078 -6.0909 -5.9281 -5.7438 2.2278 2.8506 4.2327 5.0550 6.0586 6.3628 6.5214 6.5709 7.3617 8.2059 8.3517 8.4423 9.0421 9.0520 9.4331 9.6110 10.1618 10.3008 k = 0.5027 0.2514 0.0000 ( 7835 PWs) bands (ev): -26.4683 -26.4416 -9.5874 -8.9787 -8.5844 -8.0754 -7.7602 -7.7410 -7.0499 -6.9302 -6.1647 -6.0267 -5.8922 -5.5601 1.8330 3.4008 4.0512 5.1362 5.4344 5.7019 7.1441 7.4047 7.5358 7.9970 8.2334 8.4851 9.1802 9.2977 9.3611 9.5218 9.6833 10.8081 k = 0.2514 0.2514 0.1748 ( 7816 PWs) bands (ev): -26.4803 -26.4320 -9.5124 -8.6729 -8.4970 -8.0838 -7.9008 -7.8222 -7.2947 -6.8122 -6.2549 -6.2393 -5.7113 -5.5519 0.8437 3.3443 3.9676 4.7987 5.9933 6.5038 6.7997 6.9523 7.7961 7.9731 8.7834 9.0266 9.2804 9.6423 9.8615 10.1121 10.1540 10.8089 k = 0.5027-0.5027-0.5245 ( 7832 PWs) bands (ev): -26.4638 -26.4451 -9.6305 -8.9805 -8.7277 -8.0272 -7.8045 -7.7028 -7.0017 -6.6971 -6.4461 -5.9400 -5.8321 -5.5519 2.4812 3.4284 4.1285 4.6506 5.4405 5.5662 6.9725 7.4531 7.9201 8.1640 8.2308 8.4379 8.6021 8.9062 9.2486 9.3776 9.4050 10.7661 k = 0.2514-0.5027-0.3497 ( 7810 PWs) bands (ev): -26.4550 -26.4550 -9.2883 -9.2883 -8.4041 -8.4041 -7.8334 -7.8334 -6.7221 -6.7221 -6.0985 -6.0985 -5.8264 -5.8264 2.2704 2.2704 4.9648 4.9648 6.2687 6.2687 6.4742 6.4742 7.6300 7.6300 8.1782 8.1782 9.4181 9.4181 9.6509 9.6509 10.2582 10.2582 k = 0.0000 0.0000 0.5245 ( 7820 PWs) bands (ev): -26.4750 -26.4354 -9.7598 -8.6582 -8.6582 -7.7641 -7.7572 -7.7572 -7.1917 -7.1656 -6.1163 -6.0343 -6.0343 -5.4771 1.6626 3.9332 3.9332 4.5966 5.4329 5.5508 7.3561 7.3561 7.9709 8.0150 8.5359 8.6452 8.6452 9.2455 9.2455 9.7666 9.7666 10.8721 k = 0.7541 0.0000 0.0000 ( 7814 PWs) bands (ev): -26.4620 -26.4474 -9.6246 -9.0669 -8.6096 -8.0892 -7.7906 -7.7015 -6.8448 -6.5035 -6.4389 -6.1298 -5.8654 -5.7112 2.5385 2.8686 4.5004 4.5408 5.8149 5.8371 6.8778 7.1206 7.5115 7.9975 8.3170 8.4445 8.9428 9.0954 9.1216 9.5892 9.7798 10.6217 highest occupied level (ev): 10.9329 ! total energy = -595.42323267 Ry Harris-Foulkes estimate = -595.42323267 Ry estimated scf accuracy < 6.3E-15 Ry total all-electron energy = -4770.317685 Ry The total energy is the sum of the following terms: one-electron contribution = -28.74116164 Ry hartree contribution = 61.92247198 Ry xc contribution = -81.98818835 Ry ewald contribution = -313.95402981 Ry one-center paw contrib. = -232.66232484 Ry convergence has been achieved in 57 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 3 force = 0.00063660 -0.00063660 0.00000000 atom 8 type 3 force = -0.00063660 0.00063660 0.00000000 atom 9 type 3 force = -0.00063660 -0.00063660 -0.00000000 atom 10 type 3 force = 0.00063660 0.00063660 0.00000000 Total force = 0.001801 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.22 0.00000340 0.00000000 0.00000000 0.50 0.00 0.00 0.00000000 0.00000340 -0.00000000 0.00 0.50 -0.00 0.00000000 -0.00000000 -0.00000223 0.00 -0.00 -0.33 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -595.4231300937 Ry enthalpy new = -595.4232326675 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0009387688 bohr ibrav = 7 celldm(1) = 9.39792013 celldm(3) = 1.43762930 Input lattice vectors: 0.49731651 -0.49731651 0.71495679 0.49731651 0.49731651 0.71495679 -0.49731651 -0.49731651 0.71495679 New lattice vectors in INITIAL alat: 0.49731651 -0.49731651 0.71495679 0.49731651 0.49731651 0.71495679 -0.49731651 -0.49731651 0.71495679 New lattice vectors in NEW alat (for information only): 0.50000000 -0.50000000 0.71881465 0.50000000 0.50000000 0.71881465 -0.50000000 -0.50000000 0.71881465 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 1.0E-14 Ry new unit-cell volume = 596.63973 a.u.^3 ( 88.41289 Ang^3 ) density = 4.36337 g/cm^3 CELL_PARAMETERS (alat= 9.44863066) 0.497316514 -0.497316514 0.714956792 0.497316514 0.497316514 0.714956792 -0.497316514 -0.497316514 0.714956792 ATOMIC_POSITIONS (crystal) Ca 0.5000000000 0.2500000000 0.7500000000 Ca 0.5000000000 0.7500000000 0.2500000000 Si 0.0000000000 -0.0000000000 -0.0000000000 Si 0.0000000000 0.5000000000 0.5000000000 O 0.0000000000 0.2500000000 0.2500000000 O 0.0000000000 0.7500000000 0.7500000000 O 0.9398164730 0.7800917635 0.2800917635 O 0.0601835270 0.2199082365 0.7199082365 O 0.5000000000 0.2800917635 0.2199082365 O 0.5000000000 0.7199082365 0.7800917635 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 64.00343, renormalised to 64.00000 total cpu time spent up to now is 570.9 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 8.82E-10, avg # of iterations = 5.3 total cpu time spent up to now is 576.9 secs total energy = -595.42323559 Ry Harris-Foulkes estimate = -595.42175674 Ry estimated scf accuracy < 0.00000049 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 7.70E-10, avg # of iterations = 5.4 total cpu time spent up to now is 580.8 secs total energy = -595.42323604 Ry Harris-Foulkes estimate = -595.42323623 Ry estimated scf accuracy < 0.00000031 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 583.7 secs total energy = -595.42323610 Ry Harris-Foulkes estimate = -595.42323617 Ry estimated scf accuracy < 0.00000009 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.37E-10, avg # of iterations = 4.4 total cpu time spent up to now is 587.0 secs total energy = -595.42323615 Ry Harris-Foulkes estimate = -595.42323615 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.73E-11, avg # of iterations = 4.8 total cpu time spent up to now is 590.6 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 9.9E-09 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.55E-11, avg # of iterations = 3.7 total cpu time spent up to now is 593.3 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.88E-12, avg # of iterations = 6.1 total cpu time spent up to now is 597.8 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.88E-12, avg # of iterations = 4.1 total cpu time spent up to now is 600.8 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.37E-13, avg # of iterations = 5.5 total cpu time spent up to now is 604.8 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 6.7E-10 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.37E-13, avg # of iterations = 3.7 total cpu time spent up to now is 607.6 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.37E-13, avg # of iterations = 3.9 total cpu time spent up to now is 610.5 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 5.2E-13 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.5 total cpu time spent up to now is 613.8 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 7.7E-11 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.6 total cpu time spent up to now is 616.4 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.5 total cpu time spent up to now is 619.0 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 6.3E-14 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 621.4 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 2.4E-13 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 623.7 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 8.3E-13 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 625.9 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 6.7E-13 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 628.2 secs total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 9.9E-14 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 630.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1748 ( 7767 PWs) bands (ev): -26.4983 -26.4205 -9.4505 -8.2147 -8.2147 -8.1060 -7.8364 -7.8364 -7.7334 -6.8276 -6.5696 -6.5696 -5.6204 -5.3846 -0.1667 3.8094 3.8094 3.8712 6.1342 6.5202 6.5202 7.7351 8.0207 9.2662 9.3450 9.3450 9.7261 10.0769 10.0769 10.6392 10.8149 10.8149 k =-0.2513 0.0000 0.3497 ( 7819 PWs) bands (ev): -26.4784 -26.4369 -9.5038 -8.8072 -8.3831 -8.0705 -8.0255 -7.8775 -7.1335 -6.7050 -6.2966 -6.1982 -5.7763 -5.5891 1.0028 2.8850 4.4011 5.0242 6.1013 6.3944 6.8450 7.0114 7.4184 7.9714 8.0951 8.7821 9.6768 9.8857 9.9467 10.1551 10.1844 10.5347 k = 0.5027 0.0000-0.1748 ( 7830 PWs) bands (ev): -26.4666 -26.4477 -9.3550 -9.1251 -8.3613 -8.2222 -7.9800 -7.8948 -6.9591 -6.6619 -6.1102 -6.1006 -5.8454 -5.7384 1.5117 2.4500 4.7875 5.6115 5.8101 6.4175 6.6287 7.0262 7.2294 7.6925 7.9761 8.0795 9.6470 9.7447 10.0022 10.1033 10.2082 10.4105 k = 0.2513 0.0000 0.0000 ( 7816 PWs) bands (ev): -26.4931 -26.4247 -9.4465 -8.4689 -8.2441 -8.0150 -8.0065 -7.7891 -7.6290 -6.6930 -6.5667 -6.4463 -5.5842 -5.4748 0.1101 3.4958 3.8493 4.3042 6.2505 6.5177 6.5677 7.3664 7.9225 8.8480 9.1322 9.3362 9.4862 9.8862 10.1437 10.4304 10.6536 10.9328 k =-0.2513 0.2513 0.5245 ( 7816 PWs) bands (ev): -26.4616 -26.4513 -9.4273 -9.2586 -8.4491 -8.3111 -7.8151 -7.7322 -6.7357 -6.5762 -6.3087 -6.0918 -5.9287 -5.7448 2.2270 2.8499 4.2320 5.0543 6.0585 6.3620 6.5205 6.5705 7.3610 8.2055 8.3512 8.4414 9.0419 9.0505 9.4320 9.6105 10.1617 10.3003 k = 0.5027 0.2513 0.0000 ( 7835 PWs) bands (ev): -26.4699 -26.4432 -9.5882 -8.9791 -8.5854 -8.0763 -7.7617 -7.7424 -7.0508 -6.9314 -6.1657 -6.0279 -5.8936 -5.5608 1.8322 3.4000 4.0505 5.1360 5.4337 5.7011 7.1440 7.4039 7.5348 7.9959 8.2330 8.4847 9.1798 9.2972 9.3606 9.5209 9.6826 10.8078 k = 0.2513 0.2513 0.1748 ( 7816 PWs) bands (ev): -26.4819 -26.4336 -9.5131 -8.6738 -8.4976 -8.0848 -7.9022 -7.8234 -7.2960 -6.8133 -6.2560 -6.2403 -5.7126 -5.5527 0.8428 3.3437 3.9668 4.7982 5.9925 6.5033 6.7989 6.9515 7.7956 7.9727 8.7829 9.0255 9.2805 9.6415 9.8611 10.1118 10.1534 10.8088 k = 0.5027-0.5027-0.5245 ( 7832 PWs) bands (ev): -26.4654 -26.4467 -9.6313 -8.9813 -8.7282 -8.0282 -7.8056 -7.7043 -7.0028 -6.6980 -6.4475 -5.9415 -5.8333 -5.5526 2.4804 3.4279 4.1276 4.6497 5.4402 5.5655 6.9721 7.4527 7.9203 8.1634 8.2290 8.4376 8.6007 8.9055 9.2481 9.3770 9.4045 10.7659 k = 0.2513-0.5027-0.3497 ( 7810 PWs) bands (ev): -26.4566 -26.4566 -9.2890 -9.2890 -8.4049 -8.4049 -7.8348 -7.8348 -6.7235 -6.7235 -6.0995 -6.0995 -5.8274 -5.8274 2.2697 2.2697 4.9642 4.9642 6.2683 6.2683 6.4735 6.4735 7.6290 7.6290 8.1775 8.1775 9.4175 9.4175 9.6505 9.6505 10.2578 10.2578 k = 0.0000 0.0000 0.5245 ( 7820 PWs) bands (ev): -26.4765 -26.4370 -9.7601 -8.6593 -8.6593 -7.7654 -7.7586 -7.7586 -7.1925 -7.1667 -6.1176 -6.0353 -6.0353 -5.4776 1.6619 3.9326 3.9326 4.5959 5.4324 5.5500 7.3555 7.3555 7.9704 8.0145 8.5349 8.6446 8.6446 9.2449 9.2449 9.7652 9.7652 10.8725 k = 0.7540 0.0000 0.0000 ( 7814 PWs) bands (ev): -26.4636 -26.4490 -9.6250 -9.0678 -8.6106 -8.0904 -7.7920 -7.7030 -6.8460 -6.5046 -6.4405 -6.1304 -5.8666 -5.7117 2.5379 2.8680 4.5001 4.5400 5.8141 5.8364 6.8772 7.1201 7.5106 7.9972 8.3165 8.4440 8.9420 9.0948 9.1205 9.5884 9.7786 10.6216 highest occupied level (ev): 10.9328 ! total energy = -595.42323616 Ry Harris-Foulkes estimate = -595.42323616 Ry estimated scf accuracy < 6.9E-15 Ry total all-electron energy = -4770.317688 Ry The total energy is the sum of the following terms: one-electron contribution = -28.74825668 Ry hartree contribution = 61.92384401 Ry xc contribution = -81.98784083 Ry ewald contribution = -313.94867397 Ry one-center paw contrib. = -232.66230869 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 3 force = 0.00060695 -0.00060695 0.00000000 atom 8 type 3 force = -0.00060695 0.00060695 -0.00000000 atom 9 type 3 force = -0.00060695 -0.00060695 -0.00000000 atom 10 type 3 force = 0.00060695 0.00060695 0.00000000 Total force = 0.001717 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.09 0.00000255 0.00000000 0.00000000 0.37 0.00 0.00 0.00000000 0.00000255 -0.00000000 0.00 0.37 -0.00 0.00000000 -0.00000000 -0.00000318 0.00 -0.00 -0.47 ibrav = 7 celldm(1) = 9.39792013 celldm(3) = 1.43762930 Input lattice vectors: 0.49731651 -0.49731651 0.71495679 0.49731651 0.49731651 0.71495679 -0.49731651 -0.49731651 0.71495679 New lattice vectors in INITIAL alat: 0.49731651 -0.49731651 0.71495679 0.49731651 0.49731651 0.71495679 -0.49731651 -0.49731651 0.71495679 New lattice vectors in NEW alat (for information only): 0.50000000 -0.50000000 0.71881465 0.50000000 0.50000000 0.71881465 -0.50000000 -0.50000000 0.71881465 Discrepancy in bohr = 0.000000 0.000000 0.000000 bfgs converged in 5 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -595.4232361593 Ry Begin final coordinates new unit-cell volume = 596.63973 a.u.^3 ( 88.41289 Ang^3 ) density = 4.36337 g/cm^3 CELL_PARAMETERS (alat= 9.44863066) 0.497316514 -0.497316514 0.714956792 0.497316514 0.497316514 0.714956792 -0.497316514 -0.497316514 0.714956792 ATOMIC_POSITIONS (crystal) Ca 0.5000000000 0.2500000000 0.7500000000 Ca 0.5000000000 0.7500000000 0.2500000000 Si 0.0000000000 -0.0000000000 -0.0000000000 Si 0.0000000000 0.5000000000 0.5000000000 O 0.0000000000 0.2500000000 0.2500000000 O 0.0000000000 0.7500000000 0.7500000000 O 0.9398164730 0.7800917635 0.2800917635 O 0.0601835270 0.2199082365 0.7199082365 O 0.5000000000 0.2800917635 0.2199082365 O 0.5000000000 0.7199082365 0.7800917635 End final coordinates Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 104 29 3154 3154 473 Max 105 105 30 3156 3156 477 Sum 2087 2087 587 63095 63095 9489 bravais-lattice index = 7 lattice parameter (alat) = 9.4486 a.u. unit-cell volume = 596.6397 (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 = 85.0000 Ry charge density cutoff = 340.0000 Ry convergence threshold = 1.0E-14 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) celldm(1)= 9.448631 celldm(2)= 0.000000 celldm(3)= 1.400000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.497317 -0.497317 0.714957 ) a(2) = ( 0.497317 0.497317 0.714957 ) a(3) = ( -0.497317 -0.497317 0.714957 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.005396 -1.005396 0.000000 ) b(2) = ( 0.000000 1.005396 0.699343 ) b(3) = ( -1.005396 0.000000 0.699343 ) PseudoPot. # 1 for Ca read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Ca.pz-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 710f49ccbe4b9a31bda655a15b3bdb40 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1169 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/Si.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: d5597e2d9b1bee4beaa4c8012862e87d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/userpooja/PNV/CaSiO3_tetragonal/pseudo/O.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 11f0c072025cf87914cfa67d6ff12753 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) O 6.00 15.99900 O ( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( -0.0000000 -0.4973165 1.0724352 ) 2 Ca tau( 2) = ( 0.4973165 0.0000000 1.0724352 ) 3 Si tau( 3) = ( 0.0000000 0.0000000 -0.0000000 ) 4 Si tau( 4) = ( 0.0000000 0.0000000 0.7149568 ) 5 O tau( 5) = ( 0.0000000 0.0000000 0.3574784 ) 6 O tau( 6) = ( 0.0000000 0.0000000 1.0724352 ) 7 O tau( 7) = ( 0.7160445 -0.2187280 1.4299136 ) 8 O tau( 8) = ( -0.2187280 -0.2785885 0.7149568 ) 9 O tau( 9) = ( 0.2785885 -0.2187280 0.7149568 ) 10 O tau( 10) = ( 0.2187280 -0.2785885 1.4299136 ) number of k points= 11 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1748357), wk = 0.0625000 k( 2) = ( -0.2513490 0.0000000 0.3496715), wk = 0.2500000 k( 3) = ( 0.5026980 0.0000000 -0.1748357), wk = 0.2500000 k( 4) = ( 0.2513490 0.0000000 0.0000000), wk = 0.1250000 k( 5) = ( -0.2513490 0.2513490 0.5245072), wk = 0.2500000 k( 6) = ( 0.5026980 0.2513490 0.0000000), wk = 0.2500000 k( 7) = ( 0.2513490 0.2513490 0.1748357), wk = 0.2500000 k( 8) = ( 0.5026980 -0.5026980 -0.5245072), wk = 0.1250000 k( 9) = ( 0.2513490 -0.5026980 -0.3496715), wk = 0.2500000 k( 10) = ( 0.0000000 0.0000000 0.5245072), wk = 0.0625000 k( 11) = ( 0.7540469 0.0000000 0.0000000), wk = 0.1250000 Dense grid: 63095 G-vectors FFT dimensions: ( 60, 60, 60) Estimated max dynamical RAM per process > 28.93 MB Estimated total dynamical RAM > 578.69 MB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 63.99061, renormalised to 64.00000 Starting wfcs are 48 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 636.6 secs Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta= 0.70 CG style diagonalization c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.5 total cpu time spent up to now is 647.6 secs total energy = -594.66488070 Ry Harris-Foulkes estimate = -595.97555494 Ry estimated scf accuracy < 1.65110174 Ry iteration # 2 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.58E-03, avg # of iterations = 3.8 total cpu time spent up to now is 650.5 secs total energy = -595.03591703 Ry Harris-Foulkes estimate = -595.56422867 Ry estimated scf accuracy < 0.90561010 Ry iteration # 3 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-03, avg # of iterations = 3.9 total cpu time spent up to now is 653.4 secs total energy = -595.27851573 Ry Harris-Foulkes estimate = -595.32743751 Ry estimated scf accuracy < 0.08712484 Ry iteration # 4 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.36E-04, avg # of iterations = 5.2 total cpu time spent up to now is 657.2 secs total energy = -595.40935020 Ry Harris-Foulkes estimate = -595.42757485 Ry estimated scf accuracy < 0.03942475 Ry iteration # 5 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.16E-05, avg # of iterations = 4.0 total cpu time spent up to now is 660.2 secs total energy = -595.41744151 Ry Harris-Foulkes estimate = -595.42175748 Ry estimated scf accuracy < 0.01070351 Ry iteration # 6 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.67E-05, avg # of iterations = 4.2 total cpu time spent up to now is 663.3 secs total energy = -595.42086609 Ry Harris-Foulkes estimate = -595.42132890 Ry estimated scf accuracy < 0.00061435 Ry iteration # 7 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.60E-07, avg # of iterations = 6.8 total cpu time spent up to now is 668.3 secs total energy = -595.42371126 Ry Harris-Foulkes estimate = -595.42382953 Ry estimated scf accuracy < 0.00169457 Ry iteration # 8 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.60E-07, avg # of iterations = 4.0 total cpu time spent up to now is 671.2 secs total energy = -595.42291253 Ry Harris-Foulkes estimate = -595.42394184 Ry estimated scf accuracy < 0.00207110 Ry iteration # 9 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 9.60E-07, avg # of iterations = 4.0 total cpu time spent up to now is 674.2 secs total energy = -595.42299074 Ry Harris-Foulkes estimate = -595.42313312 Ry estimated scf accuracy < 0.00019639 Ry iteration # 10 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.07E-07, avg # of iterations = 5.9 total cpu time spent up to now is 678.4 secs total energy = -595.42325581 Ry Harris-Foulkes estimate = -595.42336550 Ry estimated scf accuracy < 0.00027296 Ry iteration # 11 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.07E-07, avg # of iterations = 3.5 total cpu time spent up to now is 681.0 secs total energy = -595.42360665 Ry Harris-Foulkes estimate = -595.42328133 Ry estimated scf accuracy < 0.00009095 Ry iteration # 12 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 4.3 total cpu time spent up to now is 684.3 secs total energy = -595.42277757 Ry Harris-Foulkes estimate = -595.42373036 Ry estimated scf accuracy < 0.00116131 Ry iteration # 13 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 7.6 total cpu time spent up to now is 689.7 secs total energy = -595.42335283 Ry Harris-Foulkes estimate = -595.42358604 Ry estimated scf accuracy < 0.00085591 Ry iteration # 14 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 4.1 total cpu time spent up to now is 692.8 secs total energy = -595.42362843 Ry Harris-Foulkes estimate = -595.42339435 Ry estimated scf accuracy < 0.00047571 Ry iteration # 15 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 4.0 total cpu time spent up to now is 695.8 secs total energy = -595.42316147 Ry Harris-Foulkes estimate = -595.42365872 Ry estimated scf accuracy < 0.00109456 Ry iteration # 16 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 4.7 total cpu time spent up to now is 699.2 secs total energy = -595.42326323 Ry Harris-Foulkes estimate = -595.42324980 Ry estimated scf accuracy < 0.00016735 Ry iteration # 17 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 3.7 total cpu time spent up to now is 702.0 secs total energy = -595.42323433 Ry Harris-Foulkes estimate = -595.42328739 Ry estimated scf accuracy < 0.00012809 Ry iteration # 18 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.42E-07, avg # of iterations = 3.6 total cpu time spent up to now is 704.7 secs total energy = -595.42324205 Ry Harris-Foulkes estimate = -595.42325178 Ry estimated scf accuracy < 0.00001667 Ry iteration # 19 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.61E-08, avg # of iterations = 6.4 total cpu time spent up to now is 709.4 secs total energy = -595.42326786 Ry Harris-Foulkes estimate = -595.42328138 Ry estimated scf accuracy < 0.00003086 Ry iteration # 20 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.61E-08, avg # of iterations = 3.4 total cpu time spent up to now is 712.0 secs total energy = -595.42326568 Ry Harris-Foulkes estimate = -595.42326997 Ry estimated scf accuracy < 0.00001390 Ry iteration # 21 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.17E-08, avg # of iterations = 3.3 total cpu time spent up to now is 714.5 secs total energy = -595.42326722 Ry Harris-Foulkes estimate = -595.42326681 Ry estimated scf accuracy < 0.00000530 Ry iteration # 22 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 8.29E-09, avg # of iterations = 3.7 total cpu time spent up to now is 717.2 secs total energy = -595.42326759 Ry Harris-Foulkes estimate = -595.42326826 Ry estimated scf accuracy < 0.00000300 Ry iteration # 23 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 4.69E-09, avg # of iterations = 3.4 total cpu time spent up to now is 719.8 secs total energy = -595.42326762 Ry Harris-Foulkes estimate = -595.42326803 Ry estimated scf accuracy < 0.00000109 Ry iteration # 24 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.70E-09, avg # of iterations = 4.2 total cpu time spent up to now is 722.9 secs total energy = -595.42326799 Ry Harris-Foulkes estimate = -595.42326800 Ry estimated scf accuracy < 0.00000011 Ry iteration # 25 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.77E-10, avg # of iterations = 5.1 total cpu time spent up to now is 726.7 secs total energy = -595.42326817 Ry Harris-Foulkes estimate = -595.42326819 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.37E-10, avg # of iterations = 4.2 total cpu time spent up to now is 729.8 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326821 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.04E-10, avg # of iterations = 4.7 total cpu time spent up to now is 733.3 secs total energy = -595.42326825 Ry Harris-Foulkes estimate = -595.42326823 Ry estimated scf accuracy < 0.00000011 Ry iteration # 28 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.04E-10, avg # of iterations = 4.4 total cpu time spent up to now is 736.5 secs total energy = -595.42326814 Ry Harris-Foulkes estimate = -595.42326829 Ry estimated scf accuracy < 0.00000028 Ry iteration # 29 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.04E-10, avg # of iterations = 4.3 total cpu time spent up to now is 739.6 secs total energy = -595.42326814 Ry Harris-Foulkes estimate = -595.42326817 Ry estimated scf accuracy < 0.00000004 Ry iteration # 30 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.71E-11, avg # of iterations = 5.5 total cpu time spent up to now is 743.7 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326823 Ry estimated scf accuracy < 0.00000014 Ry iteration # 31 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.71E-11, avg # of iterations = 3.8 total cpu time spent up to now is 746.6 secs total energy = -595.42326815 Ry Harris-Foulkes estimate = -595.42326819 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.71E-11, avg # of iterations = 4.3 total cpu time spent up to now is 749.7 secs total energy = -595.42326817 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 6.6E-09 Ry iteration # 33 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-11, avg # of iterations = 4.6 total cpu time spent up to now is 753.2 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 34 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 6.10E-13, avg # of iterations = 5.1 total cpu time spent up to now is 756.9 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 35 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 3.19E-13, avg # of iterations = 5.2 total cpu time spent up to now is 760.7 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 1.9E-10 Ry iteration # 36 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 2.95E-13, avg # of iterations = 4.0 total cpu time spent up to now is 763.7 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 37 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 4.0 total cpu time spent up to now is 766.7 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 1.8E-12 Ry iteration # 38 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 769.0 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 4.6E-13 Ry iteration # 39 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 771.4 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 40 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 773.6 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 3.1E-12 Ry iteration # 41 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 775.9 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 4.1E-13 Ry iteration # 42 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 778.1 secs total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 6.7E-13 Ry iteration # 43 ecut= 85.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 780.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.1748 ( 7892 PWs) bands (ev): -26.4983 -26.4205 -9.4505 -8.2147 -8.2147 -8.1060 -7.8364 -7.8364 -7.7334 -6.8276 -6.5696 -6.5696 -5.6204 -5.3846 -0.1667 3.8094 3.8094 3.8711 6.1342 6.5202 6.5202 7.7351 8.0207 9.2662 9.3449 9.3449 9.7261 10.0769 10.0769 10.6392 10.8148 10.8148 k =-0.2513 0.0000 0.3497 ( 7905 PWs) bands (ev): -26.4784 -26.4369 -9.5038 -8.8072 -8.3831 -8.0705 -8.0255 -7.8775 -7.1335 -6.7050 -6.2966 -6.1982 -5.7763 -5.5891 1.0028 2.8850 4.4011 5.0241 6.1013 6.3944 6.8450 7.0114 7.4184 7.9714 8.0951 8.7821 9.6768 9.8857 9.9467 10.1551 10.1844 10.5347 k = 0.5027 0.0000-0.1748 ( 7882 PWs) bands (ev): -26.4666 -26.4477 -9.3550 -9.1251 -8.3613 -8.2222 -7.9800 -7.8949 -6.9591 -6.6619 -6.1102 -6.1006 -5.8454 -5.7384 1.5117 2.4500 4.7875 5.6115 5.8101 6.4175 6.6287 7.0262 7.2294 7.6925 7.9761 8.0795 9.6470 9.7447 10.0022 10.1033 10.2082 10.4105 k = 0.2513 0.0000 0.0000 ( 7872 PWs) bands (ev): -26.4931 -26.4247 -9.4465 -8.4689 -8.2441 -8.0150 -8.0065 -7.7891 -7.6290 -6.6930 -6.5667 -6.4463 -5.5842 -5.4748 0.1101 3.4958 3.8493 4.3042 6.2505 6.5176 6.5677 7.3664 7.9225 8.8480 9.1322 9.3362 9.4862 9.8862 10.1437 10.4305 10.6536 10.9328 k =-0.2513 0.2513 0.5245 ( 7894 PWs) bands (ev): -26.4617 -26.4513 -9.4273 -9.2586 -8.4491 -8.3111 -7.8151 -7.7323 -6.7358 -6.5762 -6.3087 -6.0918 -5.9287 -5.7448 2.2270 2.8499 4.2320 5.0543 6.0585 6.3620 6.5205 6.5705 7.3610 8.2055 8.3512 8.4414 9.0419 9.0505 9.4320 9.6105 10.1617 10.3003 k = 0.5027 0.2513 0.0000 ( 7906 PWs) bands (ev): -26.4699 -26.4432 -9.5882 -8.9791 -8.5854 -8.0764 -7.7617 -7.7425 -7.0508 -6.9314 -6.1657 -6.0279 -5.8936 -5.5608 1.8322 3.4000 4.0505 5.1360 5.4337 5.7011 7.1440 7.4039 7.5348 7.9959 8.2330 8.4847 9.1798 9.2972 9.3606 9.5209 9.6826 10.8078 k = 0.2513 0.2513 0.1748 ( 7885 PWs) bands (ev): -26.4819 -26.4336 -9.5131 -8.6738 -8.4977 -8.0849 -7.9022 -7.8234 -7.2960 -6.8133 -6.2560 -6.2403 -5.7126 -5.5527 0.8428 3.3437 3.9668 4.7981 5.9925 6.5033 6.7989 6.9515 7.7956 7.9727 8.7829 9.0255 9.2805 9.6415 9.8611 10.1118 10.1534 10.8088 k = 0.5027-0.5027-0.5245 ( 7914 PWs) bands (ev): -26.4654 -26.4467 -9.6313 -8.9813 -8.7282 -8.0282 -7.8056 -7.7043 -7.0028 -6.6980 -6.4475 -5.9415 -5.8333 -5.5526 2.4804 3.4279 4.1276 4.6497 5.4402 5.5655 6.9721 7.4527 7.9203 8.1634 8.2290 8.4376 8.6007 8.9055 9.2481 9.3770 9.4045 10.7659 k = 0.2513-0.5027-0.3497 ( 7892 PWs) bands (ev): -26.4566 -26.4566 -9.2891 -9.2891 -8.4049 -8.4049 -7.8348 -7.8348 -6.7235 -6.7235 -6.0995 -6.0995 -5.8274 -5.8274 2.2697 2.2697 4.9642 4.9642 6.2683 6.2683 6.4735 6.4735 7.6290 7.6290 8.1775 8.1775 9.4175 9.4175 9.6505 9.6505 10.2577 10.2577 k = 0.0000 0.0000 0.5245 ( 7932 PWs) bands (ev): -26.4766 -26.4371 -9.7602 -8.6593 -8.6593 -7.7654 -7.7586 -7.7586 -7.1925 -7.1667 -6.1176 -6.0353 -6.0353 -5.4776 1.6619 3.9326 3.9326 4.5959 5.4324 5.5500 7.3555 7.3555 7.9704 8.0145 8.5349 8.6446 8.6446 9.2449 9.2449 9.7652 9.7652 10.8725 k = 0.7540 0.0000 0.0000 ( 7898 PWs) bands (ev): -26.4636 -26.4490 -9.6250 -9.0678 -8.6106 -8.0904 -7.7920 -7.7030 -6.8460 -6.5046 -6.4405 -6.1304 -5.8665 -5.7117 2.5379 2.8680 4.5001 4.5400 5.8141 5.8364 6.8772 7.1201 7.5106 7.9972 8.3165 8.4440 8.9420 9.0948 9.1205 9.5884 9.7786 10.6216 highest occupied level (ev): 10.9328 ! total energy = -595.42326818 Ry Harris-Foulkes estimate = -595.42326818 Ry estimated scf accuracy < 9.8E-15 Ry total all-electron energy = -4770.317720 Ry The total energy is the sum of the following terms: one-electron contribution = -28.74828366 Ry hartree contribution = 61.92384215 Ry xc contribution = -81.98784058 Ry ewald contribution = -313.94867397 Ry one-center paw contrib. = -232.66231211 Ry convergence has been achieved in 43 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 3 force = 0.00060638 -0.00060638 -0.00000000 atom 8 type 3 force = -0.00060638 0.00060638 -0.00000000 atom 9 type 3 force = -0.00060638 -0.00060638 0.00000000 atom 10 type 3 force = 0.00060638 0.00060638 0.00000000 Total force = 0.001715 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.17 0.00000253 -0.00000000 -0.00000000 0.37 -0.00 -0.00 -0.00000000 0.00000253 0.00000000 -0.00 0.37 0.00 -0.00000000 0.00000000 -0.00000164 -0.00 0.00 -0.24 Writing output data file /home/userpooja/PNV/CaSiO3_tetragonal/vc-relax_equil.save/ init_run : 4.88s CPU 4.98s WALL ( 2 calls) electrons : 732.40s CPU 747.91s WALL ( 6 calls) update_pot : 5.99s CPU 6.00s WALL ( 4 calls) forces : 6.44s CPU 6.45s WALL ( 6 calls) stress : 14.98s CPU 15.01s WALL ( 6 calls) Called by init_run: wfcinit : 1.78s CPU 1.81s WALL ( 2 calls) potinit : 0.86s CPU 0.88s WALL ( 2 calls) hinit0 : 2.08s CPU 2.12s WALL ( 2 calls) Called by electrons: c_bands : 642.42s CPU 656.74s WALL ( 240 calls) sum_band : 65.69s CPU 66.50s WALL ( 240 calls) v_of_rho : 0.67s CPU 0.70s WALL ( 245 calls) newd : 9.34s CPU 9.39s WALL ( 245 calls) PAW_pot : 14.14s CPU 14.21s WALL ( 249 calls) mix_rho : 0.71s CPU 0.74s WALL ( 240 calls) Called by c_bands: init_us_2 : 3.04s CPU 3.18s WALL ( 5478 calls) ccgdiagg : 516.70s CPU 529.37s WALL ( 2644 calls) wfcrot : 125.30s CPU 126.79s WALL ( 2589 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.38s WALL ( 2684 calls) addusdens : 9.33s CPU 9.36s WALL ( 240 calls) Called by *cgdiagg: h_psi : 431.56s CPU 440.90s WALL ( 274895 calls) s_psi : 88.51s CPU 90.61s WALL ( 547201 calls) cdiaghg : 2.87s CPU 2.90s WALL ( 2589 calls) Called by h_psi: h_psi:calbec : 69.16s CPU 70.37s WALL ( 274895 calls) vloc_psi : 308.97s CPU 316.23s WALL ( 274895 calls) add_vuspsi : 50.62s CPU 51.47s WALL ( 274895 calls) hs_1psi : 377.78s CPU 386.77s WALL ( 272306 calls) s_1psi : 90.93s CPU 93.29s WALL ( 272306 calls) General routines calbec : 134.06s CPU 136.71s WALL ( 550215 calls) fft : 1.09s CPU 1.17s WALL ( 1033 calls) ffts : 0.19s CPU 0.21s WALL ( 240 calls) fftw : 324.24s CPU 331.60s WALL ( 795492 calls) Parallel routines fft_scatt_xy : 21.09s CPU 21.59s WALL ( 796765 calls) fft_scatt_yz : 69.09s CPU 70.81s WALL ( 796765 calls) PWSCF : 12m48.42s CPU 13m 4.84s WALL This run was terminated on: 19:17:59 9Dec2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=