Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:46 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 44 11 1858 1522 213 Max 51 45 12 1862 1541 218 Sum 3601 3169 859 133979 110349 15541 bravais-lattice index = 14 lattice parameter (alat) = 19.8497 a.u. unit-cell volume = 3230.9350 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.849682 celldm(2)= 0.630903 celldm(3)= 0.654798 celldm(4)= 0.003142 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.630903 0.000000 ) a(3) = ( 0.000000 0.002057 0.654795 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.585031 -0.004980 ) b(3) = ( 0.000000 0.000000 1.527196 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.5090652), wk = 0.0740741 k( 3) = ( 0.0000000 0.5283436 -0.0016598), wk = 0.0740741 k( 4) = ( 0.0000000 0.5283436 0.5074054), wk = 0.0740741 k( 5) = ( 0.0000000 0.5283436 -0.5107251), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.5090652), wk = 0.1481481 k( 8) = ( 0.3333333 0.5283436 -0.0016598), wk = 0.1481481 k( 9) = ( 0.3333333 0.5283436 0.5074054), wk = 0.1481481 k( 10) = ( 0.3333333 0.5283436 -0.5107251), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 133979 G-vectors FFT dimensions: ( 90, 54, 60) Smooth grid: 110349 G-vectors FFT dimensions: ( 80, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 390, 134) NL pseudopotentials 2.02 Mb ( 195, 680) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1859) G-vector shells 0.01 Mb ( 1767) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 390, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.78 Mb ( 680, 2, 134) Arrays for rho mixing 0.59 Mb ( 4860, 8) Initial potential from superposition of free atoms starting charge 111.99834, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 1.5 total cpu time spent up to now is 23.5 secs total energy = -363.57726889 Ry Harris-Foulkes estimate = -363.93151879 Ry estimated scf accuracy < 0.65500891 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 4.4 total cpu time spent up to now is 35.3 secs total energy = -363.58044432 Ry Harris-Foulkes estimate = -363.90178532 Ry estimated scf accuracy < 0.62097077 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 44.9 secs total energy = -363.74051345 Ry Harris-Foulkes estimate = -363.78964404 Ry estimated scf accuracy < 0.11834488 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 55.0 secs total energy = -363.76234104 Ry Harris-Foulkes estimate = -363.76585020 Ry estimated scf accuracy < 0.00689558 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 7.1 total cpu time spent up to now is 69.1 secs total energy = -363.76450121 Ry Harris-Foulkes estimate = -363.76500113 Ry estimated scf accuracy < 0.00102424 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 2.5 total cpu time spent up to now is 78.4 secs total energy = -363.76475156 Ry Harris-Foulkes estimate = -363.76478111 Ry estimated scf accuracy < 0.00007205 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-08, avg # of iterations = 2.8 total cpu time spent up to now is 88.0 secs total energy = -363.76476753 Ry Harris-Foulkes estimate = -363.76477085 Ry estimated scf accuracy < 0.00000868 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.8 secs total energy = -363.76476952 Ry Harris-Foulkes estimate = -363.76477006 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.9 secs total energy = -363.76476994 Ry Harris-Foulkes estimate = -363.76476997 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.8 total cpu time spent up to now is 117.9 secs total energy = -363.76476996 Ry Harris-Foulkes estimate = -363.76476998 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.1 total cpu time spent up to now is 126.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13745 PWs) bands (ev): -12.6098 -12.6098 -12.4883 -12.4883 -10.9346 -10.9346 -10.8920 -10.8920 -10.8825 -10.8825 -10.7624 -10.7624 -9.8670 -9.8670 -9.7721 -9.7721 -9.0216 -9.0216 -9.0160 -9.0160 -8.9943 -8.9943 -8.9827 -8.9827 -7.2098 -7.2098 -7.0931 -7.0931 -5.4390 -5.4390 -5.2193 -5.2193 -5.1914 -5.1914 -5.1286 -5.1286 -4.1060 -4.1060 -3.7098 -3.7098 -2.1081 -2.1081 -2.0733 -2.0733 -2.0640 -2.0640 -1.9600 -1.9600 -1.6915 -1.6915 -1.4794 -1.4794 -1.4693 -1.4693 -1.2641 -1.2641 -0.8735 -0.8735 -0.7889 -0.7889 -0.2940 -0.2940 -0.1513 -0.1513 0.1607 0.1607 0.3649 0.3649 0.4699 0.4699 0.6525 0.6525 0.6737 0.6737 0.8072 0.8072 1.1031 1.1031 1.2662 1.2662 1.8251 1.8251 1.8314 1.8314 2.0816 2.0816 2.2406 2.2406 2.3009 2.3009 2.4362 2.4362 2.5250 2.5250 2.5299 2.5299 2.5352 2.5352 2.7032 2.7032 2.8079 2.8079 2.8301 2.8301 2.9867 2.9867 3.2530 3.2530 3.3871 3.3871 3.3984 3.3984 5.7775 5.7775 6.0692 6.0692 6.2234 6.2234 6.4250 6.4250 6.6245 6.6245 6.6290 6.6290 6.7301 6.7301 6.8656 6.8656 6.9863 6.9863 7.1755 7.1755 7.3495 7.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5091 ( 13828 PWs) bands (ev): -12.5711 -12.5711 -12.4971 -12.4971 -10.9439 -10.9439 -10.8936 -10.8936 -10.8927 -10.8927 -10.8056 -10.8056 -9.8704 -9.8704 -9.7530 -9.7530 -9.0901 -9.0901 -9.0115 -9.0115 -8.9859 -8.9859 -8.9469 -8.9469 -7.2314 -7.2314 -7.1180 -7.1180 -5.3567 -5.3567 -5.2097 -5.2097 -5.1931 -5.1931 -5.1454 -5.1454 -3.9040 -3.9040 -3.6789 -3.6789 -2.1483 -2.1483 -2.0184 -2.0184 -1.9876 -1.9876 -1.9402 -1.9402 -1.7847 -1.7847 -1.5504 -1.5504 -1.5071 -1.5071 -1.2136 -1.2136 -1.0464 -1.0464 -0.8807 -0.8807 -0.2618 -0.2618 -0.1214 -0.1214 0.2937 0.2937 0.3512 0.3512 0.4238 0.4238 0.7058 0.7058 0.7321 0.7321 0.8979 0.8979 1.1348 1.1348 1.3706 1.3706 1.5740 1.5740 1.7527 1.7527 1.9016 1.9016 2.0767 2.0767 2.1552 2.1552 2.3839 2.3839 2.4295 2.4295 2.5460 2.5460 2.6706 2.6706 2.7189 2.7189 2.8526 2.8526 2.9585 2.9585 3.1001 3.1001 3.2141 3.2141 3.3291 3.3291 3.3800 3.3800 5.9249 5.9249 6.1014 6.1014 6.2266 6.2266 6.3245 6.3245 6.6195 6.6195 6.6323 6.6323 6.7435 6.7435 6.9376 6.9376 7.0813 7.0814 7.1563 7.1564 7.1817 7.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5283-0.0017 ( 13758 PWs) bands (ev): -12.5607 -12.5607 -12.4822 -12.4822 -10.9646 -10.9646 -10.8986 -10.8986 -10.8772 -10.8772 -10.7778 -10.7778 -9.8727 -9.8727 -9.7932 -9.7932 -9.1140 -9.1140 -9.0233 -9.0233 -9.0069 -9.0069 -8.9923 -8.9923 -7.2502 -7.2502 -7.1389 -7.1389 -5.2945 -5.2945 -5.2182 -5.2182 -5.0585 -5.0585 -5.0474 -5.0474 -4.1341 -4.1341 -3.6257 -3.6257 -2.0122 -2.0122 -1.9368 -1.9368 -1.8800 -1.8800 -1.8565 -1.8565 -1.7549 -1.7549 -1.5617 -1.5617 -1.3278 -1.3278 -1.0747 -1.0747 -0.9139 -0.9139 -0.8430 -0.8430 -0.4847 -0.4847 -0.2084 -0.2084 0.1838 0.1838 0.3794 0.3794 0.4543 0.4543 0.6244 0.6244 0.7584 0.7584 0.7698 0.7698 1.0080 1.0080 1.0646 1.0646 1.4609 1.4609 1.6857 1.6857 2.0426 2.0426 2.0624 2.0624 2.1520 2.1520 2.2544 2.2544 2.3617 2.3617 2.4834 2.4834 2.6481 2.6481 2.8253 2.8253 2.8358 2.8358 2.8489 2.8489 3.0095 3.0095 3.2094 3.2094 3.3520 3.3520 3.3862 3.3862 5.6525 5.6525 6.1122 6.1122 6.2246 6.2246 6.2503 6.2503 6.3392 6.3392 6.4383 6.4383 6.7013 6.7013 6.8553 6.8553 7.0771 7.0771 7.2094 7.2094 7.3092 7.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5283 0.5074 ( 13784 PWs) bands (ev): -12.5412 -12.5412 -12.4713 -12.4713 -10.9621 -10.9621 -10.9502 -10.9502 -10.8541 -10.8541 -10.7983 -10.7983 -9.8863 -9.8863 -9.7742 -9.7742 -9.1167 -9.1167 -9.0818 -9.0818 -9.0307 -9.0307 -8.9490 -8.9490 -7.3647 -7.3647 -7.0598 -7.0598 -5.1833 -5.1833 -5.1643 -5.1643 -5.1033 -5.1033 -5.0826 -5.0826 -3.8402 -3.8402 -3.6435 -3.6435 -2.0582 -2.0582 -1.9597 -1.9597 -1.8547 -1.8547 -1.8100 -1.8100 -1.7916 -1.7916 -1.6104 -1.6104 -1.3858 -1.3858 -1.2134 -1.2134 -0.9983 -0.9983 -0.8575 -0.8575 -0.3266 -0.3266 -0.2324 -0.2324 0.1797 0.1797 0.4022 0.4022 0.4231 0.4231 0.7099 0.7099 0.7647 0.7647 0.9199 0.9199 1.0429 1.0429 1.0692 1.0692 1.4742 1.4742 1.5529 1.5529 1.7278 1.7278 1.9947 1.9947 2.2087 2.2087 2.4376 2.4376 2.4921 2.4921 2.5429 2.5429 2.6153 2.6153 2.6334 2.6334 2.7216 2.7216 2.8178 2.8178 2.8228 2.8228 3.1289 3.1289 3.1896 3.1896 3.3865 3.3865 5.9575 5.9575 6.0671 6.0671 6.3058 6.3058 6.3199 6.3199 6.4599 6.4599 6.6716 6.6716 6.7094 6.7094 6.8343 6.8343 7.0080 7.0080 7.2065 7.2065 7.3588 7.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5283-0.5107 ( 13783 PWs) bands (ev): -12.5288 -12.5288 -12.4839 -12.4839 -10.9840 -10.9840 -10.9307 -10.9307 -10.8492 -10.8492 -10.8034 -10.8034 -9.8867 -9.8867 -9.7720 -9.7720 -9.1079 -9.1079 -9.0931 -9.0931 -9.0188 -9.0188 -8.9530 -8.9530 -7.3334 -7.3334 -7.0986 -7.0986 -5.2093 -5.2093 -5.1884 -5.1884 -5.0787 -5.0787 -5.0534 -5.0534 -3.9455 -3.9455 -3.5571 -3.5571 -2.0557 -2.0557 -1.9671 -1.9671 -1.8426 -1.8426 -1.8013 -1.8013 -1.7524 -1.7524 -1.5997 -1.5997 -1.3859 -1.3859 -1.0965 -1.0965 -1.0096 -1.0096 -0.9719 -0.9719 -0.4030 -0.4030 -0.1508 -0.1508 0.3081 0.3081 0.3989 0.3989 0.4373 0.4373 0.6166 0.6166 0.7511 0.7511 0.8787 0.8787 1.0658 1.0658 1.0911 1.0911 1.4509 1.4509 1.5693 1.5693 1.5890 1.5890 1.9290 1.9290 2.0967 2.0967 2.3667 2.3667 2.3771 2.3771 2.5370 2.5370 2.6017 2.6017 2.7593 2.7593 2.8218 2.8218 2.8607 2.8607 3.0026 3.0026 3.1880 3.1880 3.2045 3.2045 3.2990 3.2990 5.9405 5.9405 6.0798 6.0798 6.2517 6.2517 6.3954 6.3954 6.4269 6.4269 6.6892 6.6892 6.7548 6.7548 6.9505 6.9505 7.1333 7.1333 7.1942 7.1942 7.3157 7.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13812 PWs) bands (ev): -12.5814 -12.5814 -12.5208 -12.5208 -10.9221 -10.9221 -10.8943 -10.8943 -10.8574 -10.8574 -10.7949 -10.7949 -9.8428 -9.8428 -9.7950 -9.7950 -9.0296 -9.0296 -9.0071 -9.0071 -8.9928 -8.9928 -8.9853 -8.9853 -7.1766 -7.1766 -7.1178 -7.1178 -5.3831 -5.3831 -5.2630 -5.2630 -5.2220 -5.2220 -5.1741 -5.1741 -3.9978 -3.9978 -3.8019 -3.8019 -2.1078 -2.1078 -2.0985 -2.0985 -1.9882 -1.9882 -1.8138 -1.8138 -1.6987 -1.6987 -1.4722 -1.4722 -1.4213 -1.4213 -1.1473 -1.1473 -1.0924 -1.0924 -0.9135 -0.9135 -0.3114 -0.3114 -0.2474 -0.2474 0.1893 0.1893 0.2850 0.2850 0.6335 0.6335 0.6661 0.6661 0.6812 0.6812 0.7746 0.7746 1.2584 1.2584 1.3987 1.3987 1.7635 1.7635 1.8173 1.8173 1.9438 1.9438 2.0815 2.0815 2.3062 2.3062 2.3288 2.3288 2.5308 2.5308 2.5570 2.5570 2.6205 2.6205 2.7537 2.7537 2.7830 2.7830 2.8549 2.8549 2.9586 2.9586 3.0921 3.0921 3.4118 3.4118 3.5378 3.5378 5.8666 5.8666 6.1247 6.1247 6.2387 6.2387 6.3074 6.3074 6.5602 6.5602 6.7534 6.7534 6.8374 6.8374 6.8431 6.8431 7.0141 7.0141 7.2125 7.2125 7.4162 7.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.5091 ( 13813 PWs) bands (ev): -12.5528 -12.5528 -12.5157 -12.5157 -10.9662 -10.9662 -10.9381 -10.9381 -10.8341 -10.8341 -10.7982 -10.7982 -9.8389 -9.8389 -9.7794 -9.7794 -9.0581 -9.0581 -9.0060 -9.0060 -9.0023 -9.0023 -8.9737 -8.9737 -7.1996 -7.1996 -7.1428 -7.1428 -5.3417 -5.3417 -5.2868 -5.2868 -5.1588 -5.1588 -5.1543 -5.1543 -3.8455 -3.8455 -3.7331 -3.7331 -2.1141 -2.1141 -2.0271 -2.0271 -2.0006 -2.0006 -1.9033 -1.9033 -1.7540 -1.7540 -1.5583 -1.5583 -1.3916 -1.3916 -1.1437 -1.1437 -1.0826 -1.0826 -0.8657 -0.8657 -0.4059 -0.4059 -0.3622 -0.3622 0.3101 0.3101 0.4186 0.4186 0.5844 0.5844 0.6175 0.6175 0.7152 0.7152 0.8309 0.8309 1.1276 1.1276 1.2549 1.2549 1.6809 1.6809 1.8298 1.8298 1.9253 1.9253 2.1589 2.1589 2.2946 2.2946 2.4072 2.4072 2.4477 2.4477 2.4596 2.4596 2.6678 2.6678 2.7301 2.7301 2.8197 2.8197 2.9444 2.9444 3.0708 3.0708 3.1603 3.1603 3.2584 3.2584 3.3483 3.3483 5.8959 5.8959 6.0079 6.0079 6.2661 6.2661 6.3146 6.3146 6.5059 6.5059 6.6596 6.6596 6.8401 6.8401 6.8805 6.8805 7.0808 7.0808 7.1743 7.1743 7.3261 7.3261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5283-0.0017 ( 13800 PWs) bands (ev): -12.5414 -12.5414 -12.5021 -12.5021 -10.9797 -10.9797 -10.9447 -10.9447 -10.8178 -10.8178 -10.7726 -10.7726 -9.8528 -9.8528 -9.8132 -9.8132 -9.1088 -9.1088 -9.0713 -9.0713 -8.9878 -8.9878 -8.9680 -8.9680 -7.2226 -7.2226 -7.1663 -7.1663 -5.2434 -5.2434 -5.2109 -5.2109 -5.1333 -5.1333 -5.1098 -5.1098 -3.9756 -3.9756 -3.7249 -3.7249 -1.9788 -1.9788 -1.9535 -1.9535 -1.8873 -1.8873 -1.8307 -1.8307 -1.6240 -1.6240 -1.5318 -1.5318 -1.3411 -1.3411 -1.0771 -1.0771 -1.0207 -1.0207 -0.9287 -0.9287 -0.4432 -0.4432 -0.3325 -0.3325 0.2446 0.2446 0.3271 0.3271 0.4978 0.4978 0.5720 0.5720 0.7694 0.7694 0.8176 0.8176 1.0566 1.0566 1.1837 1.1837 1.5626 1.5626 1.7792 1.7792 1.8058 1.8058 2.0415 2.0415 2.2005 2.2005 2.2317 2.2317 2.3735 2.3735 2.4630 2.4630 2.6854 2.6854 2.7258 2.7258 2.7624 2.7624 2.9248 2.9248 2.9547 2.9547 2.9993 2.9993 3.3970 3.3970 3.4546 3.4546 5.6895 5.6895 5.9418 5.9418 6.2315 6.2315 6.2670 6.2670 6.4955 6.4955 6.6053 6.6053 6.7731 6.7731 6.9350 6.9350 7.1149 7.1149 7.2046 7.2046 7.2931 7.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5283 0.5074 ( 13803 PWs) bands (ev): -12.5239 -12.5239 -12.4889 -12.4889 -10.9654 -10.9654 -10.9617 -10.9617 -10.8330 -10.8330 -10.8084 -10.8084 -9.8562 -9.8562 -9.8000 -9.8000 -9.1181 -9.1181 -9.0926 -9.0926 -9.0023 -9.0023 -8.9623 -8.9623 -7.2933 -7.2933 -7.1404 -7.1404 -5.1908 -5.1908 -5.1894 -5.1894 -5.1004 -5.1004 -5.0778 -5.0778 -3.7843 -3.7843 -3.6868 -3.6868 -2.0196 -2.0196 -1.9743 -1.9743 -1.9536 -1.9536 -1.8646 -1.8646 -1.5707 -1.5707 -1.4979 -1.4979 -1.3687 -1.3687 -1.1373 -1.1373 -1.0791 -1.0791 -0.9350 -0.9350 -0.3858 -0.3858 -0.3651 -0.3651 0.2904 0.2904 0.4142 0.4142 0.4881 0.4881 0.5601 0.5601 0.7257 0.7257 0.8750 0.8750 0.9950 0.9950 1.0980 1.0980 1.5504 1.5504 1.6339 1.6339 1.7071 1.7071 1.9835 1.9835 2.3423 2.3423 2.3667 2.3667 2.4583 2.4583 2.4985 2.4985 2.5397 2.5397 2.6653 2.6653 2.6932 2.6932 2.7735 2.7735 2.8904 2.8904 3.0092 3.0092 3.3439 3.3439 3.4258 3.4258 5.8164 5.8164 5.9748 5.9748 6.2501 6.2501 6.3585 6.3585 6.4659 6.4659 6.5247 6.5247 6.8642 6.8642 7.0732 7.0732 7.0864 7.0864 7.1904 7.1904 7.4284 7.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5283-0.5107 ( 13804 PWs) bands (ev): -12.5171 -12.5171 -12.4946 -12.4946 -10.9933 -10.9933 -10.9694 -10.9694 -10.8126 -10.8126 -10.7932 -10.7932 -9.8584 -9.8584 -9.8012 -9.8012 -9.0946 -9.0946 -9.0914 -9.0914 -9.0127 -9.0127 -8.9704 -8.9704 -7.2768 -7.2768 -7.1591 -7.1591 -5.2230 -5.2230 -5.1644 -5.1644 -5.1235 -5.1235 -5.0692 -5.0692 -3.8265 -3.8265 -3.6348 -3.6348 -2.0098 -2.0098 -1.9844 -1.9844 -1.9283 -1.9283 -1.8710 -1.8710 -1.5813 -1.5813 -1.4535 -1.4535 -1.3860 -1.3860 -1.1244 -1.1244 -0.9998 -0.9998 -0.9757 -0.9757 -0.4495 -0.4495 -0.3638 -0.3638 0.3362 0.3362 0.3682 0.3682 0.5011 0.5011 0.6939 0.6939 0.7476 0.7476 0.7617 0.7617 1.0376 1.0376 1.1166 1.1166 1.4488 1.4488 1.5203 1.5203 1.7662 1.7662 1.9530 1.9530 2.1918 2.1918 2.2999 2.2999 2.4186 2.4186 2.4638 2.4638 2.6450 2.6450 2.6854 2.6854 2.7400 2.7400 2.8584 2.8584 2.9813 2.9813 3.1122 3.1122 3.2664 3.2664 3.3340 3.3340 5.8204 5.8204 5.9900 5.9900 6.2945 6.2945 6.4156 6.4156 6.5109 6.5109 6.6869 6.6869 6.7602 6.7602 6.9461 6.9461 7.1070 7.1070 7.2330 7.2330 7.3876 7.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9441 ev ! total energy = -363.76476997 Ry Harris-Foulkes estimate = -363.76476997 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.50710711 Ry hartree contribution = 76.21895839 Ry xc contribution = -96.20359470 Ry ewald contribution = -279.27302655 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file P2S3.save init_run : 3.71s CPU 3.79s WALL ( 1 calls) electrons : 120.13s CPU 120.94s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.08s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 102.55s CPU 103.24s WALL ( 12 calls) sum_band : 14.88s CPU 14.96s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 2.72s CPU 2.74s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 250 calls) cegterg : 97.76s CPU 98.40s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.86s WALL ( 120 calls) addusdens : 0.78s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 60.24s CPU 60.78s WALL ( 515 calls) s_psi : 9.78s CPU 9.73s WALL ( 515 calls) g_psi : 0.08s CPU 0.07s WALL ( 385 calls) cdiaghg : 21.39s CPU 21.40s WALL ( 495 calls) cegterg:over : 3.73s CPU 3.72s WALL ( 385 calls) cegterg:upda : 2.35s CPU 2.36s WALL ( 385 calls) cegterg:last : 0.88s CPU 0.92s WALL ( 120 calls) cdiaghg:chol : 0.88s CPU 0.87s WALL ( 495 calls) cdiaghg:inve : 0.70s CPU 0.68s WALL ( 495 calls) cdiaghg:para : 1.50s CPU 1.47s WALL ( 990 calls) Called by h_psi: h_psi:vloc : 44.12s CPU 44.62s WALL ( 515 calls) h_psi:vnl : 16.00s CPU 16.06s WALL ( 515 calls) add_vuspsi : 8.39s CPU 8.40s WALL ( 515 calls) General routines calbec : 10.30s CPU 10.37s WALL ( 635 calls) fft : 0.24s CPU 0.24s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 50.82s CPU 51.39s WALL ( 209672 calls) interpolate : 0.12s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 35.13s CPU 35.76s WALL ( 210134 calls) PWSCF : 2m10.34s CPU 2m12.98s WALL This run was terminated on: 8:35:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=