Program PWSCF v.6.1 (svn rev. 13369) starts on 2May2020 at 9:37:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 Presently no symmetry can be used with electric field Atomic positions and unit cell read from directory: ./CO2.save/ 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 731 442 128 26581 12521 1966 Max 733 443 130 26582 12522 1967 Sum 2927 1771 515 106325 50085 7865 bravais-lattice index = 1 lattice parameter (alat) = 9.4486 a.u. unit-cell volume = 1049.7540 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 330.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 9.448631 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.246446 0.000000 0.000000 ) a(2) = ( 0.000000 0.999203 0.000000 ) a(3) = ( 0.000000 0.000000 0.999203 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.802281 0.000000 0.000000 ) b(2) = ( 0.000000 1.000797 0.000000 ) b(3) = ( 0.000000 0.000000 1.000797 ) PseudoPot. # 1 for C read from file: /home/endale-i7/Desktop/QE_simulation_2012/PEROVISKITE/UPF/C.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b1297a8fa73421b5727a97352907285d Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/endale-i7/Desktop/QE_simulation_2012/PEROVISKITE/UPF/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 73b3d1dec572cf22214b1d95c6304b69 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX 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 C 4.00 12.01100 C( 1.00) O 6.00 15.99900 O( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.6232228 0.4996016 0.4996016 ) 2 O tau( 2) = ( 0.3884786 0.4996016 0.4996016 ) 3 O tau( 3) = ( 0.8579670 0.4996016 0.4996016 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.3116691 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.6883309 0.5000000 0.5000000 ) number of k points= 36 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2501994), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5003987), wk = 0.0312500 k( 4) = ( 0.0000000 0.2501994 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2501994 0.2501994), wk = 0.0625000 k( 6) = ( 0.0000000 0.2501994 -0.5003987), wk = 0.0625000 k( 7) = ( 0.0000000 0.2501994 -0.2501994), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5003987 0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5003987 0.2501994), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5003987 -0.5003987), wk = 0.0312500 k( 11) = ( 0.2005703 0.0000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2005703 0.0000000 0.2501994), wk = 0.0625000 k( 13) = ( 0.2005703 0.0000000 -0.5003987), wk = 0.0625000 k( 14) = ( 0.2005703 0.0000000 -0.2501994), wk = 0.0625000 k( 15) = ( 0.2005703 0.2501994 0.0000000), wk = 0.0625000 k( 16) = ( 0.2005703 0.2501994 0.2501994), wk = 0.0625000 k( 17) = ( 0.2005703 0.2501994 -0.5003987), wk = 0.0625000 k( 18) = ( 0.2005703 0.2501994 -0.2501994), wk = 0.0625000 k( 19) = ( 0.2005703 -0.5003987 0.0000000), wk = 0.0625000 k( 20) = ( 0.2005703 -0.5003987 0.2501994), wk = 0.0625000 k( 21) = ( 0.2005703 -0.5003987 -0.5003987), wk = 0.0625000 k( 22) = ( 0.2005703 -0.5003987 -0.2501994), wk = 0.0625000 k( 23) = ( 0.2005703 -0.2501994 0.0000000), wk = 0.0625000 k( 24) = ( 0.2005703 -0.2501994 0.2501994), wk = 0.0625000 k( 25) = ( 0.2005703 -0.2501994 -0.5003987), wk = 0.0625000 k( 26) = ( 0.2005703 -0.2501994 -0.2501994), wk = 0.0625000 k( 27) = ( -0.4011407 0.0000000 0.0000000), wk = 0.0312500 k( 28) = ( -0.4011407 0.0000000 0.2501994), wk = 0.0625000 k( 29) = ( -0.4011407 0.0000000 -0.5003987), wk = 0.0312500 k( 30) = ( -0.4011407 0.2501994 0.0000000), wk = 0.0625000 k( 31) = ( -0.4011407 0.2501994 0.2501994), wk = 0.0625000 k( 32) = ( -0.4011407 0.2501994 -0.5003987), wk = 0.0625000 k( 33) = ( -0.4011407 0.2501994 -0.2501994), wk = 0.0625000 k( 34) = ( -0.4011407 -0.5003987 0.0000000), wk = 0.0312500 k( 35) = ( -0.4011407 -0.5003987 0.2501994), wk = 0.0625000 k( 36) = ( -0.4011407 -0.5003987 -0.5003987), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0625000 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0625000 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 106325 G-vectors FFT dimensions: ( 72, 60, 60) Smooth grid: 50085 G-vectors FFT dimensions: ( 54, 45, 45) Estimated max dynamical RAM per process > 8.87MB Estimated total allocated dynamical RAM > 35.50MB Check: negative/imaginary core charge= -0.000018 0.000000 The potential is recalculated from file : ./CO2.save/charge-density.dat negative rho (up, down): 5.659E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.3112 Ry au, 0.7909 Debye Ion. dipole 0.8137 Ry au, 2.0683 Debye Dipole 41.9812 Ry au, 106.7055 Debye Dipole field 0.5025 Ry au, Potential amp. -8.5403 Ry Total length 8.4970 bohr Starting wfc are 12 randomized atomic wfcs Band Structure Calculation CG style diagonalization Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 6.3 secs Computing kpt #: 3 total cpu time spent up to now is 7.5 secs Computing kpt #: 4 total cpu time spent up to now is 8.6 secs Computing kpt #: 5 total cpu time spent up to now is 9.8 secs Computing kpt #: 6 total cpu time spent up to now is 11.0 secs Computing kpt #: 7 total cpu time spent up to now is 12.2 secs Computing kpt #: 8 total cpu time spent up to now is 13.6 secs Computing kpt #: 9 total cpu time spent up to now is 15.5 secs Computing kpt #: 10 total cpu time spent up to now is 16.9 secs Computing kpt #: 11 total cpu time spent up to now is 18.2 secs Computing kpt #: 12 total cpu time spent up to now is 19.6 secs Computing kpt #: 13 total cpu time spent up to now is 21.9 secs Computing kpt #: 14 total cpu time spent up to now is 24.5 secs Computing kpt #: 15 total cpu time spent up to now is 27.4 secs Computing kpt #: 16 total cpu time spent up to now is 30.0 secs Computing kpt #: 17 total cpu time spent up to now is 32.5 secs Computing kpt #: 18 total cpu time spent up to now is 34.9 secs Computing kpt #: 19 total cpu time spent up to now is 37.0 secs Computing kpt #: 20 total cpu time spent up to now is 39.4 secs Computing kpt #: 21 total cpu time spent up to now is 41.7 secs Computing kpt #: 22 total cpu time spent up to now is 44.2 secs Computing kpt #: 23 total cpu time spent up to now is 46.7 secs Computing kpt #: 24 total cpu time spent up to now is 49.2 secs Computing kpt #: 25 total cpu time spent up to now is 51.5 secs Computing kpt #: 26 total cpu time spent up to now is 53.9 secs Computing kpt #: 27 total cpu time spent up to now is 56.0 secs Computing kpt #: 28 total cpu time spent up to now is 58.1 secs Computing kpt #: 29 total cpu time spent up to now is 59.3 secs Computing kpt #: 30 total cpu time spent up to now is 60.1 secs Computing kpt #: 31 total cpu time spent up to now is 60.9 secs Computing kpt #: 32 total cpu time spent up to now is 61.6 secs Computing kpt #: 33 total cpu time spent up to now is 62.4 secs Computing kpt #: 34 total cpu time spent up to now is 63.3 secs Computing kpt #: 35 total cpu time spent up to now is 64.2 secs Computing kpt #: 36 total cpu time spent up to now is 65.1 secs ethr = 6.25E-11, avg # of iterations = 48.6 total cpu time spent up to now is 65.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6223 PWs) bands (ev): -69.3022 -68.1416 -53.6992 -51.7253 -50.6617 -47.4100 -38.6405 -38.6116 -34.3391 -32.1244 -31.1887 -29.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2502 ( 6263 PWs) bands (ev): -69.3021 -68.1414 -53.6992 -51.7252 -50.6618 -47.4099 -38.6402 -38.6115 -34.3390 -32.1243 -31.1886 -29.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5004 ( 6286 PWs) bands (ev): -69.3030 -68.1416 -53.6989 -51.7242 -50.6616 -47.4097 -38.6399 -38.6114 -34.3393 -32.1247 -31.1890 -29.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2502 0.0000 ( 6263 PWs) bands (ev): -69.3021 -68.1415 -53.6986 -51.7249 -50.6747 -47.4180 -38.6810 -38.4820 -34.2286 -31.7135 -30.8364 -30.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2502 0.2502 ( 6271 PWs) bands (ev): -69.3020 -68.1414 -53.6985 -51.7247 -50.6745 -47.4178 -38.6810 -38.4818 -34.2285 -31.7134 -30.8363 -30.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2502-0.5004 ( 6288 PWs) bands (ev): -69.3027 -68.1415 -53.6982 -51.7236 -50.6744 -47.4176 -38.6803 -38.4816 -34.2288 -31.7138 -30.8367 -30.1872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2502-0.2502 ( 6271 PWs) bands (ev): -69.3020 -68.1414 -53.6985 -51.7247 -50.6745 -47.4178 -38.6810 -38.4818 -34.2285 -31.7134 -30.8363 -30.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.0000 ( 6286 PWs) bands (ev): -69.3021 -68.1414 -53.6982 -51.7247 -50.6876 -47.4260 -38.7104 -38.3600 -34.0792 -31.4811 -30.3483 -30.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.2502 ( 6288 PWs) bands (ev): -69.3018 -68.1413 -53.6981 -51.7239 -50.6874 -47.4262 -38.7099 -38.3595 -34.0792 -31.4810 -30.3483 -30.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004-0.5004 ( 6224 PWs) bands (ev): -69.3023 -68.1404 -53.6967 -51.7227 -50.6872 -47.4250 -38.7090 -38.3591 -34.0795 -31.4812 -30.3485 -30.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.0000 0.0000 ( 6247 PWs) bands (ev): -69.3019 -68.1422 -53.6827 -51.7500 -50.6604 -47.4146 -38.6249 -38.5092 -34.2540 -33.1581 -29.9194 -28.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.0000 0.2502 ( 6265 PWs) bands (ev): -69.3017 -68.1420 -53.6826 -51.7497 -50.6603 -47.4144 -38.6246 -38.5089 -34.2539 -33.1581 -29.9194 -28.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.0000-0.5004 ( 6280 PWs) bands (ev): -69.3025 -68.1420 -53.6821 -51.7487 -50.6601 -47.4141 -38.6240 -38.5087 -34.2542 -33.1584 -29.9197 -28.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.0000-0.2502 ( 6265 PWs) bands (ev): -69.3017 -68.1420 -53.6826 -51.7497 -50.6603 -47.4144 -38.6246 -38.5089 -34.2539 -33.1581 -29.9194 -28.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.2502 0.0000 ( 6265 PWs) bands (ev): -69.3018 -68.1421 -53.6823 -51.7494 -50.6732 -47.4232 -38.6638 -38.3860 -34.0842 -32.7491 -30.6439 -29.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.2502 0.2502 ( 6270 PWs) bands (ev): -69.3016 -68.1419 -53.6821 -51.7489 -50.6729 -47.4228 -38.6635 -38.3856 -34.0841 -32.7490 -30.6438 -29.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.2502-0.5004 ( 6262 PWs) bands (ev): -69.3023 -68.1421 -53.6819 -51.7480 -50.6728 -47.4226 -38.6630 -38.3854 -34.0845 -32.7494 -30.6442 -29.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006 0.2502-0.2502 ( 6270 PWs) bands (ev): -69.3016 -68.1419 -53.6821 -51.7489 -50.6729 -47.4228 -38.6635 -38.3856 -34.0841 -32.7490 -30.6438 -29.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.5004 0.0000 ( 6280 PWs) bands (ev): -69.3016 -68.1420 -53.6819 -51.7486 -50.6861 -47.4315 -38.6911 -38.2720 -33.8414 -31.8607 -31.7794 -29.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.5004 0.2502 ( 6262 PWs) bands (ev): -69.3014 -68.1418 -53.6816 -51.7483 -50.6857 -47.4314 -38.6910 -38.2716 -33.8413 -31.8606 -31.7793 -29.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.5004-0.5004 ( 6256 PWs) bands (ev): -69.3024 -68.1420 -53.6812 -51.7474 -50.6858 -47.4310 -38.6904 -38.2714 -33.8417 -31.8610 -31.7796 -29.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.5004-0.2502 ( 6262 PWs) bands (ev): -69.3014 -68.1418 -53.6816 -51.7483 -50.6857 -47.4314 -38.6910 -38.2716 -33.8413 -31.8606 -31.7793 -29.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.2502 0.0000 ( 6265 PWs) bands (ev): -69.3018 -68.1421 -53.6823 -51.7494 -50.6732 -47.4232 -38.6638 -38.3860 -34.0842 -32.7491 -30.6439 -29.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.2502 0.2502 ( 6270 PWs) bands (ev): -69.3016 -68.1419 -53.6821 -51.7489 -50.6729 -47.4228 -38.6635 -38.3856 -34.0841 -32.7490 -30.6438 -29.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.2502-0.5004 ( 6262 PWs) bands (ev): -69.3023 -68.1421 -53.6819 -51.7480 -50.6728 -47.4226 -38.6630 -38.3854 -34.0845 -32.7494 -30.6442 -29.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2006-0.2502-0.2502 ( 6270 PWs) bands (ev): -69.3016 -68.1419 -53.6821 -51.7489 -50.6729 -47.4228 -38.6635 -38.3856 -34.0841 -32.7490 -30.6438 -29.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.0000 0.0000 ( 6282 PWs) bands (ev): -69.3016 -68.1428 -53.6659 -51.7749 -50.6589 -47.4191 -38.6089 -38.3991 -34.0144 -33.8830 -29.2182 -28.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.0000 0.2502 ( 6278 PWs) bands (ev): -69.3013 -68.1426 -53.6657 -51.7740 -50.6589 -47.4192 -38.6086 -38.3986 -34.0143 -33.8828 -29.2181 -28.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.0000-0.5004 ( 6264 PWs) bands (ev): -69.3022 -68.1430 -53.6658 -51.7736 -50.6587 -47.4189 -38.6087 -38.3984 -34.0147 -33.8832 -29.2185 -28.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.2502 0.0000 ( 6278 PWs) bands (ev): -69.3014 -68.1428 -53.6654 -51.7741 -50.6716 -47.4282 -38.6466 -38.2834 -33.6557 -33.6235 -30.7936 -28.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.2502 0.2502 ( 6254 PWs) bands (ev): -69.3011 -68.1425 -53.6652 -51.7734 -50.6715 -47.4278 -38.6462 -38.2829 -33.6556 -33.6234 -30.7935 -28.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.2502-0.5004 ( 6260 PWs) bands (ev): -69.3019 -68.1425 -53.6649 -51.7728 -50.6711 -47.4274 -38.6459 -38.2827 -33.6560 -33.6238 -30.7939 -28.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011 0.2502-0.2502 ( 6254 PWs) bands (ev): -69.3011 -68.1425 -53.6652 -51.7734 -50.6715 -47.4278 -38.6462 -38.2829 -33.6556 -33.6234 -30.7935 -28.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011-0.5004 0.0000 ( 6264 PWs) bands (ev): -69.3013 -68.1426 -53.6651 -51.7734 -50.6844 -47.4369 -38.6722 -38.1797 -33.2555 -32.9304 -32.0731 -29.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011-0.5004 0.2502 ( 6260 PWs) bands (ev): -69.3010 -68.1426 -53.6648 -51.7727 -50.6840 -47.4370 -38.6722 -38.1794 -33.2554 -32.9304 -32.0730 -29.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4011-0.5004-0.5004 ( 6256 PWs) bands (ev): -69.3021 -68.1425 -53.6646 -51.7721 -50.6843 -47.4365 -38.6714 -38.1793 -33.2557 -32.9308 -32.0734 -29.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -36.0955 ev Writing output data file CO2.save init_run : 1.09s CPU 1.15s WALL ( 1 calls) electrons : 60.83s CPU 63.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.02s CPU 0.02s WALL ( 36 calls) wfcinit:wfcr : 0.98s CPU 1.03s WALL ( 36 calls) potinit : 0.13s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 60.83s CPU 63.55s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.10s CPU 0.11s WALL ( 1 calls) newd : 0.07s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 36 calls) ccgdiagg : 57.15s CPU 59.74s WALL ( 133 calls) wfcrot : 3.56s CPU 3.68s WALL ( 133 calls) Called by sum_band: Called by *cgdiagg: h_psi : 47.60s CPU 49.65s WALL ( 19348 calls) s_psi : 3.72s CPU 3.89s WALL ( 38563 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 133 calls) Called by h_psi: h_psi:pot : 47.33s CPU 49.37s WALL ( 19348 calls) h_psi:calbec : 5.98s CPU 6.27s WALL ( 19348 calls) vloc_psi : 38.56s CPU 40.16s WALL ( 19348 calls) add_vuspsi : 2.69s CPU 2.84s WALL ( 19348 calls) h_1psi : 46.62s CPU 48.65s WALL ( 19215 calls) General routines calbec : 8.39s CPU 8.81s WALL ( 38563 calls) fft : 0.08s CPU 0.08s WALL ( 13 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 31.21s CPU 32.54s WALL ( 41622 calls) interpolate : 0.01s CPU 0.01s WALL ( 1 calls) davcio : 0.01s CPU 0.01s WALL ( 36 calls) Parallel routines fft_scatter : 5.54s CPU 5.84s WALL ( 41636 calls) PWSCF : 1m 2.31s CPU 1m 5.10s WALL This run was terminated on: 9:38:46 2May2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=