Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 24 7 1873 1078 169 Max 36 25 8 1882 1103 176 Sum 1261 871 253 67497 39277 6169 bravais-lattice index = 14 lattice parameter (alat) = 8.3318 a.u. unit-cell volume = 934.9904 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 8.331802 celldm(2)= 1.000000 celldm(3)= 1.866636 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.866636 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.535723 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 3 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 Ag 11.00 107.86820 Ag( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1785743), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1785743), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1785743), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1785743), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1785743), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1785743), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1785743), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1785743), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1785743), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1785743), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 67497 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 39277 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 294, 62) NL pseudopotentials 0.46 Mb ( 147, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.01 Mb ( 934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 294, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.98369, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 3.9 total cpu time spent up to now is 10.0 secs total energy = -337.35926286 Ry Harris-Foulkes estimate = -337.47392827 Ry estimated scf accuracy < 0.17681343 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 13.0 secs total energy = -337.39385765 Ry Harris-Foulkes estimate = -337.48389979 Ry estimated scf accuracy < 0.17578819 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -337.43147860 Ry Harris-Foulkes estimate = -337.43475833 Ry estimated scf accuracy < 0.00649570 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 4.6 total cpu time spent up to now is 18.6 secs total energy = -337.43394434 Ry Harris-Foulkes estimate = -337.43463370 Ry estimated scf accuracy < 0.00202618 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 21.1 secs total energy = -337.43422673 Ry Harris-Foulkes estimate = -337.43424133 Ry estimated scf accuracy < 0.00003258 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 3.9 total cpu time spent up to now is 24.2 secs total energy = -337.43424319 Ry Harris-Foulkes estimate = -337.43424665 Ry estimated scf accuracy < 0.00000886 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26.8 secs total energy = -337.43424487 Ry Harris-Foulkes estimate = -337.43424645 Ry estimated scf accuracy < 0.00000512 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-09, avg # of iterations = 2.1 total cpu time spent up to now is 28.9 secs total energy = -337.43424534 Ry Harris-Foulkes estimate = -337.43424549 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 31.8 secs total energy = -337.43424545 Ry Harris-Foulkes estimate = -337.43424545 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 34.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4899 PWs) bands (ev): -25.8298 -25.8298 -25.8202 -25.8202 -8.6919 -8.6919 -8.6215 -8.6215 -7.6358 -7.6358 -7.4791 -7.4791 -7.4773 -7.4773 -7.4538 -7.4538 -1.2134 -1.2134 -0.6287 -0.6287 3.4544 3.4544 3.5988 3.5988 3.7938 3.7938 3.9533 3.9533 4.1735 4.1735 4.4241 4.4241 4.6235 4.6235 4.6750 4.6750 4.8133 4.8133 5.1038 5.1038 5.5563 5.5563 8.3510 8.3510 8.9833 8.9833 9.0180 9.0180 9.7879 9.7879 9.8164 9.8164 10.0118 10.0118 10.6916 10.6916 11.1028 11.1028 11.7441 11.7441 11.7685 11.7685 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 0.9999 0.9999 0.9993 0.9993 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1786 ( 4906 PWs) bands (ev): -25.8274 -25.8274 -25.8226 -25.8226 -8.6723 -8.6723 -8.6371 -8.6371 -7.6010 -7.6010 -7.5227 -7.5227 -7.4714 -7.4714 -7.4597 -7.4597 -1.0725 -1.0725 -0.7809 -0.7809 3.4904 3.4904 3.5625 3.5625 3.8333 3.8333 3.9129 3.9129 4.2129 4.2129 4.3309 4.3309 4.6680 4.6680 4.7088 4.7088 4.7626 4.7626 4.8426 4.8426 6.3060 6.3060 7.5205 7.5205 9.1476 9.1476 9.1825 9.1825 9.5357 9.5357 9.5679 9.5679 10.4470 10.4470 10.6584 10.6584 11.7038 11.7038 12.0435 12.0435 12.0849 12.0849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4901 PWs) bands (ev): -25.8279 -25.8279 -25.8185 -25.8185 -8.6958 -8.6958 -8.6354 -8.6354 -7.6345 -7.6345 -7.5112 -7.5112 -7.4807 -7.4807 -7.4763 -7.4763 -1.0201 -1.0201 -0.6037 -0.6037 3.5679 3.5679 3.6078 3.6078 3.9004 3.9004 3.9833 3.9833 4.2083 4.2083 4.3333 4.3333 4.6196 4.6196 4.6865 4.6865 4.7308 4.7308 5.0778 5.0778 6.1058 6.1058 7.7046 7.7046 8.0887 8.0887 8.2984 8.2984 8.7300 8.7300 8.9164 8.9164 10.7613 10.7613 11.1585 11.1585 11.8786 11.8786 11.9845 11.9845 12.7068 12.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1786 ( 4914 PWs) bands (ev): -25.8256 -25.8256 -25.8209 -25.8209 -8.6788 -8.6788 -8.6486 -8.6486 -7.6018 -7.6018 -7.5316 -7.5316 -7.4938 -7.4938 -7.4831 -7.4831 -0.9159 -0.9159 -0.7077 -0.7077 3.5753 3.5753 3.5952 3.5952 3.9165 3.9165 3.9592 3.9592 4.2196 4.2196 4.2772 4.2772 4.6219 4.6219 4.6661 4.6661 4.7860 4.7860 4.9376 4.9376 6.6313 6.6313 7.4624 7.4624 7.9438 7.9438 8.2966 8.2966 8.7826 8.7826 8.8761 8.8761 11.0042 11.0042 11.3694 11.3694 11.5619 11.5619 12.1014 12.1014 12.5016 12.5016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4924 PWs) bands (ev): -25.8242 -25.8242 -25.8152 -25.8152 -8.7058 -8.7058 -8.6641 -8.6641 -7.6342 -7.6342 -7.5737 -7.5737 -7.5163 -7.5163 -7.4836 -7.4836 -0.6355 -0.6355 -0.5083 -0.5083 3.6913 3.6913 3.8449 3.8449 4.0717 4.0717 4.1375 4.1375 4.2458 4.2458 4.3356 4.3356 4.5919 4.5919 4.6626 4.6626 4.7918 4.7918 5.0423 5.0423 6.0464 6.0464 6.5561 6.5561 7.1292 7.1292 7.7813 7.7813 8.1622 8.1622 8.2194 8.2194 10.4147 10.4147 10.9358 10.9358 11.7815 11.7815 13.1166 13.1166 13.1508 13.1508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1786 ( 4917 PWs) bands (ev): -25.8220 -25.8220 -25.8175 -25.8175 -8.6937 -8.6937 -8.6730 -8.6730 -7.6089 -7.6089 -7.5745 -7.5745 -7.5215 -7.5215 -7.5090 -7.5090 -0.6002 -0.6002 -0.5365 -0.5365 3.7281 3.7281 3.8053 3.8053 4.0840 4.0840 4.1170 4.1170 4.2491 4.2491 4.2919 4.2919 4.6033 4.6033 4.6372 4.6372 4.8600 4.8600 4.9773 4.9773 6.1249 6.1249 6.3454 6.3454 7.5949 7.5949 7.8726 7.8726 8.0637 8.0637 8.1669 8.1669 10.5482 10.5482 10.6475 10.6475 11.7065 11.7065 12.0665 12.0665 13.4082 13.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4932 PWs) bands (ev): -25.8223 -25.8223 -25.8136 -25.8136 -8.7118 -8.7118 -8.6790 -8.6790 -7.6367 -7.6367 -7.6027 -7.6027 -7.5321 -7.5321 -7.4850 -7.4850 -0.5405 -0.5405 -0.3368 -0.3368 3.9033 3.9033 4.0531 4.0531 4.0701 4.0701 4.1692 4.1692 4.3073 4.3073 4.5224 4.5224 4.6124 4.6124 4.6931 4.6931 4.7270 4.7270 4.9729 4.9729 5.3422 5.3422 5.7996 5.7996 7.2840 7.2840 7.8543 7.8543 7.9714 7.9714 7.9778 7.9778 10.2010 10.2010 10.3363 10.3363 12.2943 12.2943 13.2064 13.2064 13.4982 13.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1786 ( 4914 PWs) bands (ev): -25.8201 -25.8201 -25.8158 -25.8158 -8.7021 -8.7021 -8.6857 -8.6857 -7.6173 -7.6173 -7.6000 -7.6000 -7.5342 -7.5342 -7.5107 -7.5107 -0.4895 -0.4895 -0.3877 -0.3877 3.9513 3.9513 4.0236 4.0236 4.1017 4.1017 4.1543 4.1543 4.3366 4.3366 4.4376 4.4376 4.6400 4.6400 4.6742 4.6742 4.8014 4.8014 4.9212 4.9212 5.4057 5.4057 5.6181 5.6181 7.4187 7.4187 7.7048 7.7048 8.1331 8.1331 8.1947 8.1947 10.2625 10.2625 10.3385 10.3385 11.8461 11.8461 11.8952 11.8952 14.2253 14.2259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4923 PWs) bands (ev): -25.8251 -25.8251 -25.8161 -25.8161 -8.7029 -8.7029 -8.6565 -8.6565 -7.6325 -7.6325 -7.5554 -7.5554 -7.5088 -7.5088 -7.4866 -7.4866 -0.7195 -0.7195 -0.5508 -0.5508 3.6241 3.6241 3.7634 3.7634 4.0716 4.0716 4.0974 4.0974 4.2414 4.2414 4.3055 4.3055 4.6038 4.6038 4.6487 4.6487 4.7728 4.7728 5.0624 5.0624 6.6948 6.6948 6.8035 6.8035 6.8461 6.8461 7.8225 7.8225 8.0395 8.0395 8.2556 8.2556 11.2881 11.2881 11.3470 11.3470 11.8516 11.8516 11.9274 11.9274 12.8469 12.8469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1786 ( 4923 PWs) bands (ev): -25.8229 -25.8229 -25.8183 -25.8183 -8.6896 -8.6896 -8.6664 -8.6664 -7.6041 -7.6041 -7.5575 -7.5575 -7.5159 -7.5159 -7.5122 -7.5122 -0.6735 -0.6735 -0.5890 -0.5890 3.6528 3.6528 3.7320 3.7320 4.0659 4.0659 4.0785 4.0785 4.2328 4.2328 4.2860 4.2860 4.5956 4.5956 4.6290 4.6290 4.8504 4.8504 4.9825 4.9825 6.6409 6.6409 6.7315 6.7315 7.3248 7.3248 7.7880 7.7880 8.0468 8.0468 8.2159 8.2159 10.8505 10.8505 11.3319 11.3319 11.8849 11.8849 12.0701 12.0701 12.4367 12.4367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4943 PWs) bands (ev): -25.8223 -25.8223 -25.8136 -25.8136 -8.7114 -8.7114 -8.6776 -8.6776 -7.6308 -7.6308 -7.5956 -7.5956 -7.5394 -7.5394 -7.4942 -7.4942 -0.4937 -0.4937 -0.3891 -0.3891 3.8289 3.8289 3.9539 3.9539 4.1136 4.1136 4.2788 4.2788 4.3386 4.3386 4.4928 4.4928 4.5724 4.5724 4.6718 4.6718 4.8111 4.8111 5.0734 5.0734 5.5800 5.5800 5.8688 5.8688 6.9793 6.9793 7.2384 7.2384 7.7217 7.7217 8.1643 8.1643 10.7539 10.7539 11.2399 11.2399 12.2486 12.2486 12.2819 12.2819 13.2524 13.2524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1786 ( 4935 PWs) bands (ev): -25.8201 -25.8201 -25.8158 -25.8158 -8.7014 -8.7014 -8.6846 -8.6846 -7.6081 -7.6081 -7.5900 -7.5900 -7.5448 -7.5448 -7.5225 -7.5225 -0.4661 -0.4661 -0.4132 -0.4132 3.8639 3.8639 3.9347 3.9347 4.1024 4.1024 4.2550 4.2550 4.3521 4.3521 4.4733 4.4733 4.5722 4.5722 4.6507 4.6507 4.8881 4.8881 5.0340 5.0340 5.6341 5.6341 5.7750 5.7750 7.0054 7.0054 7.1413 7.1413 8.0263 8.0263 8.2624 8.2624 10.5014 10.5014 10.7842 10.7842 12.2537 12.2537 12.4457 12.4457 13.4783 13.4783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4941 PWs) bands (ev): -25.8214 -25.8214 -25.8127 -25.8127 -8.7141 -8.7141 -8.6834 -8.6834 -7.6234 -7.6234 -7.6021 -7.6021 -7.5571 -7.5571 -7.5051 -7.5051 -0.3826 -0.3826 -0.3687 -0.3687 3.9685 3.9685 4.0169 4.0169 4.0460 4.0460 4.3822 4.3822 4.4804 4.4804 4.5048 4.5048 4.5764 4.5764 4.5938 4.5938 5.0567 5.0567 5.3483 5.3483 5.5511 5.5511 5.5721 5.5721 5.7589 5.7589 6.8906 6.8906 8.0693 8.0693 8.0812 8.0812 11.3135 11.3135 11.3356 11.3356 12.2470 12.2470 12.2769 12.2769 13.1073 13.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1786 ( 4953 PWs) bands (ev): -25.8192 -25.8192 -25.8149 -25.8149 -8.7050 -8.7050 -8.6897 -8.6897 -7.5963 -7.5963 -7.5910 -7.5910 -7.5684 -7.5684 -7.5371 -7.5371 -0.3812 -0.3812 -0.3672 -0.3672 3.9515 3.9515 3.9976 3.9976 4.0596 4.0596 4.3971 4.3971 4.4824 4.4824 4.5251 4.5251 4.5554 4.5554 4.5833 4.5833 5.0401 5.0401 5.3509 5.3509 5.5247 5.5247 5.5407 5.5407 6.0352 6.0352 6.5951 6.5951 8.2382 8.2382 8.2618 8.2618 10.7413 10.7413 10.7703 10.7703 12.8587 12.8587 12.8879 12.8879 13.4257 13.4257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1786 ( 4914 PWs) bands (ev): -25.8256 -25.8256 -25.8209 -25.8209 -8.6788 -8.6788 -8.6486 -8.6486 -7.6018 -7.6018 -7.5316 -7.5316 -7.4938 -7.4938 -7.4831 -7.4831 -0.9159 -0.9159 -0.7077 -0.7077 3.5753 3.5753 3.5952 3.5952 3.9165 3.9165 3.9592 3.9592 4.2196 4.2196 4.2772 4.2772 4.6219 4.6219 4.6661 4.6661 4.7860 4.7860 4.9376 4.9376 6.6313 6.6313 7.4624 7.4624 7.9438 7.9438 8.2966 8.2966 8.7826 8.7826 8.8761 8.8761 11.0042 11.0042 11.3694 11.3694 11.5618 11.5618 12.1014 12.1014 12.5016 12.5017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1786 ( 4917 PWs) bands (ev): -25.8220 -25.8220 -25.8175 -25.8175 -8.6937 -8.6937 -8.6730 -8.6730 -7.6089 -7.6089 -7.5745 -7.5745 -7.5215 -7.5215 -7.5090 -7.5090 -0.6002 -0.6002 -0.5365 -0.5365 3.7281 3.7281 3.8053 3.8053 4.0840 4.0840 4.1170 4.1170 4.2491 4.2491 4.2919 4.2919 4.6033 4.6033 4.6372 4.6372 4.8600 4.8600 4.9773 4.9773 6.1249 6.1249 6.3454 6.3454 7.5949 7.5949 7.8726 7.8726 8.0637 8.0637 8.1668 8.1668 10.5483 10.5483 10.6475 10.6475 11.7065 11.7065 12.0666 12.0666 13.4082 13.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1786 ( 4935 PWs) bands (ev): -25.8201 -25.8201 -25.8158 -25.8158 -8.7014 -8.7014 -8.6846 -8.6846 -7.6081 -7.6081 -7.5900 -7.5900 -7.5448 -7.5448 -7.5225 -7.5225 -0.4661 -0.4661 -0.4132 -0.4132 3.8639 3.8639 3.9347 3.9347 4.1024 4.1024 4.2550 4.2550 4.3521 4.3521 4.4733 4.4733 4.5722 4.5722 4.6507 4.6507 4.8881 4.8881 5.0340 5.0340 5.6341 5.6341 5.7750 5.7750 7.0054 7.0054 7.1413 7.1413 8.0263 8.0263 8.2624 8.2624 10.5014 10.5014 10.7842 10.7842 12.2537 12.2537 12.4457 12.4457 13.4783 13.4783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9149 ev ! total energy = -337.43424545 Ry Harris-Foulkes estimate = -337.43424545 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.76496328 Ry hartree contribution = 64.00851279 Ry xc contribution = -90.29923863 Ry ewald contribution = -250.37855608 Ry smearing contrib. (-TS) = -0.00000025 Ry convergence has been achieved in 10 iterations Writing output data file SrAgP.save init_run : 1.14s CPU 1.24s WALL ( 1 calls) electrons : 29.33s CPU 29.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.81s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 23.52s CPU 23.87s WALL ( 11 calls) sum_band : 4.54s CPU 4.57s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.26s CPU 1.29s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.10s WALL ( 391 calls) cegterg : 21.95s CPU 22.22s WALL ( 187 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.21s WALL ( 187 calls) addusdens : 0.86s CPU 0.86s WALL ( 11 calls) Called by *egterg: h_psi : 12.70s CPU 12.92s WALL ( 872 calls) s_psi : 1.26s CPU 1.37s WALL ( 872 calls) g_psi : 0.02s CPU 0.03s WALL ( 668 calls) cdiaghg : 6.10s CPU 6.20s WALL ( 838 calls) cegterg:over : 0.92s CPU 0.84s WALL ( 668 calls) cegterg:upda : 0.75s CPU 0.70s WALL ( 668 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 187 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 838 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 838 calls) cdiaghg:para : 0.37s CPU 0.39s WALL ( 1676 calls) Called by h_psi: h_psi:vloc : 9.72s CPU 9.96s WALL ( 872 calls) h_psi:vnl : 2.90s CPU 2.92s WALL ( 872 calls) add_vuspsi : 1.59s CPU 1.59s WALL ( 872 calls) General routines calbec : 1.74s CPU 1.77s WALL ( 1059 calls) fft : 0.10s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 10.67s CPU 10.91s WALL ( 152032 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 4.66s CPU 4.68s WALL ( 152455 calls) PWSCF : 33.99s CPU 35.76s WALL This run was terminated on: 18:24:39 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=