Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 10:42: 1 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 19 19 5 515 515 77 Max 20 20 7 518 518 82 Sum 1237 1237 357 33059 33059 5041 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 9.2256 a.u. unit-cell volume = 785.2173 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 9.225642 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ag read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 3 Sym. Ops. (no inversion) 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 ) isym = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 33059 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 138, 56) NL pseudopotentials 0.18 Mb ( 69, 170) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 517) G-vector shells 0.00 Mb ( 182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 138, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.29 Mb ( 170, 2, 56) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 45.99870, renormalised to 46.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 4.6 total cpu time spent up to now is 22.5 secs total energy = -307.19393965 Ry Harris-Foulkes estimate = -307.25095539 Ry estimated scf accuracy < 0.08125156 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.7 secs total energy = -307.20549247 Ry Harris-Foulkes estimate = -307.26513003 Ry estimated scf accuracy < 0.12806371 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.8 secs total energy = -307.23173599 Ry Harris-Foulkes estimate = -307.23204471 Ry estimated scf accuracy < 0.00101068 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 5.7 total cpu time spent up to now is 41.9 secs total energy = -307.23206381 Ry Harris-Foulkes estimate = -307.23213144 Ry estimated scf accuracy < 0.00016423 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 49.5 secs total energy = -307.23209468 Ry Harris-Foulkes estimate = -307.23211270 Ry estimated scf accuracy < 0.00003519 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -307.23210292 Ry Harris-Foulkes estimate = -307.23210313 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.5 total cpu time spent up to now is 58.4 secs total energy = -307.23210311 Ry Harris-Foulkes estimate = -307.23210312 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -5.5960 -5.5960 -4.7400 -4.7400 2.8126 2.8126 2.8320 2.8320 2.9720 2.9720 3.5094 3.5094 3.5326 3.5326 3.6223 3.6223 3.7056 3.7056 3.9400 3.9400 3.9448 3.9448 4.2889 4.2889 4.3389 4.3389 4.5176 4.5176 4.6948 4.6948 4.8001 4.8001 4.9023 4.9023 5.0443 5.0443 5.2181 5.2181 5.3139 5.3139 6.7234 6.7234 7.0295 7.0295 7.0389 7.0389 8.0542 8.0542 9.7566 9.7566 9.7691 9.7691 14.7680 14.7683 14.8430 14.8431 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 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 0.2000 ( 4100 PWs) bands (ev): -5.5088 -5.5085 -4.7540 -4.7525 2.4242 2.5147 2.8058 2.8343 3.0549 3.1351 3.2923 3.3287 3.4188 3.4438 3.5471 3.6226 3.6489 3.7389 3.7818 3.8874 3.9615 4.0545 4.1695 4.1863 4.3491 4.3844 4.5083 4.5334 4.6266 4.6625 4.7570 4.7880 4.8487 4.8946 5.1398 5.1707 5.3449 5.3694 5.5160 5.5855 6.3255 6.5116 6.7727 6.8720 6.9997 7.0451 9.0111 9.0487 9.9226 9.9542 10.5644 10.6023 13.4617 13.4821 14.1197 14.1536 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 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 0.4000 ( 4124 PWs) bands (ev): -5.3370 -5.3366 -4.8031 -4.8020 2.1128 2.1512 2.7179 2.7278 2.9257 2.9273 3.0372 3.0924 3.2921 3.3014 3.4714 3.4923 3.6572 3.6866 3.8562 3.8837 4.0313 4.1527 4.1939 4.2717 4.3685 4.4049 4.4712 4.5192 4.5692 4.6367 4.7224 4.7714 4.8088 4.8818 5.1659 5.2015 5.5938 5.6258 5.8825 6.0306 6.1452 6.3458 6.5970 6.6633 6.8816 6.9330 10.3731 10.4058 10.4858 10.5256 11.5400 11.5795 12.0236 12.0536 13.5515 13.5758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4128 PWs) bands (ev): -5.4279 -5.4275 -4.7596 -4.7575 2.2508 2.3455 2.6449 2.7189 3.0587 3.1188 3.2198 3.2597 3.4230 3.4597 3.5054 3.5463 3.6395 3.7168 3.7972 3.8799 3.9249 4.0225 4.0782 4.1817 4.3370 4.4165 4.5196 4.5909 4.6413 4.6695 4.7193 4.7946 4.8123 4.8914 4.9110 4.9850 5.3597 5.4537 5.6273 5.7170 6.2827 6.3874 6.7738 6.8678 7.2239 7.2788 9.4161 9.4476 10.3856 10.4305 10.9772 11.0163 12.6793 12.6999 13.6303 13.6475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4139 PWs) bands (ev): -5.2740 -5.2732 -4.7859 -4.7844 1.9871 2.0337 2.4393 2.5254 2.8683 2.8984 3.2212 3.2862 3.3387 3.3599 3.4189 3.4978 3.6101 3.6468 3.7971 3.8310 3.8995 4.0086 4.1717 4.2649 4.3783 4.4130 4.4842 4.5229 4.5967 4.6617 4.7033 4.7653 4.8158 4.8659 4.9231 5.0845 5.2771 5.4183 5.9812 6.0738 6.4229 6.5293 6.7632 6.9188 7.0879 7.1283 10.0537 10.0961 10.6396 10.6684 11.8020 11.8582 12.2995 12.3910 13.0244 13.1138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 4140 PWs) bands (ev): -5.1645 -5.1637 -4.7584 -4.7576 1.7695 1.8404 2.1268 2.2145 2.9308 2.9531 3.1183 3.1819 3.2466 3.3035 3.3315 3.4272 3.6773 3.7023 3.8301 3.8729 3.9539 3.9949 4.1209 4.2774 4.3733 4.4253 4.4560 4.5014 4.5536 4.5945 4.6335 4.6988 4.7591 4.8001 4.8685 5.0486 5.1326 5.2673 6.3233 6.3816 6.5953 6.6335 6.9898 7.0665 7.4264 7.4897 9.4649 9.4757 10.0141 10.0470 12.3460 12.3784 12.4229 12.4708 13.2227 13.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4124 PWs) bands (ev): -5.3527 -5.3526 -4.7597 -4.7565 2.1198 2.1898 2.5903 2.5989 2.9299 2.9861 3.2792 3.2805 3.3913 3.4113 3.5859 3.5956 3.6123 3.7455 3.7515 3.8332 3.8892 3.9851 4.0726 4.1651 4.4145 4.4244 4.5728 4.5927 4.6546 4.6625 4.7061 4.7966 4.7966 4.8062 4.9640 4.9937 5.3202 5.3423 5.3723 5.4555 6.2487 6.5913 6.7589 6.8447 7.3555 7.4155 9.9000 9.9028 11.0805 11.0912 11.1004 11.1869 12.3376 12.3408 12.5835 12.6140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4134 PWs) bands (ev): -5.2134 -5.2126 -4.7701 -4.7679 1.8936 1.9545 2.3844 2.4452 2.7509 2.7925 3.2169 3.2533 3.3366 3.3865 3.4833 3.5028 3.6854 3.7357 3.7664 3.8306 3.9420 3.9670 4.1756 4.1884 4.3574 4.4255 4.4784 4.5392 4.5877 4.6162 4.6848 4.7530 4.7972 4.8582 5.0357 5.1057 5.1801 5.2824 5.6803 5.7656 6.0704 6.2404 6.9500 7.0815 7.3279 7.4854 10.2400 10.2675 11.1049 11.1448 11.3837 11.4135 12.1109 12.2146 13.1084 13.1263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4154 PWs) bands (ev): -5.1080 -5.1070 -4.7444 -4.7429 1.7679 1.8335 2.1105 2.1754 2.6704 2.6941 3.2200 3.2640 3.3498 3.4048 3.4805 3.5221 3.6869 3.7631 3.8098 3.8505 3.9528 4.0319 4.1295 4.2469 4.3418 4.4033 4.4500 4.5042 4.5336 4.5955 4.6507 4.7109 4.7888 4.8486 4.8794 5.0062 5.1453 5.2397 5.7408 5.7978 6.0826 6.1215 6.9490 7.0673 7.2555 7.3548 10.0944 10.1343 10.8054 10.8632 12.0800 12.1006 12.5164 12.5413 13.3187 13.3285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4149 PWs) bands (ev): -5.0108 -5.0098 -4.7207 -4.7197 1.7828 1.8427 2.0883 2.0884 2.2119 2.3066 3.3638 3.4123 3.5036 3.5216 3.6235 3.7189 3.7889 3.7909 3.9128 3.9272 4.0213 4.1069 4.2462 4.2513 4.2980 4.4341 4.4409 4.4500 4.5539 4.5727 4.5880 4.6643 4.7174 4.7301 4.8308 4.9303 5.0788 5.1478 5.1666 5.2304 5.8896 5.9855 6.5845 6.6770 6.7294 6.8451 10.8670 10.8715 11.8716 12.0072 12.0946 12.2477 13.1638 13.1694 13.4933 13.6095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2000 ( 4128 PWs) bands (ev): -5.4293 -5.4285 -4.7563 -4.7551 2.2050 2.3030 2.6820 2.7519 3.1265 3.1798 3.2193 3.2620 3.3867 3.4026 3.4588 3.5347 3.6243 3.7085 3.7786 3.8336 3.9077 4.0008 4.1612 4.2489 4.3125 4.3981 4.4302 4.4990 4.5639 4.6392 4.7135 4.7687 4.8113 4.8804 5.0841 5.1522 5.4435 5.5165 5.8139 5.8802 6.0377 6.1891 6.7632 6.8924 7.1827 7.3171 9.4255 9.4618 10.4082 10.4434 10.9506 10.9965 12.8049 12.8609 13.5629 13.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4000 ( 4139 PWs) bands (ev): -5.2756 -5.2743 -4.7832 -4.7821 1.9242 2.0184 2.5138 2.5933 2.9727 3.0032 3.0634 3.1226 3.2678 3.2757 3.4177 3.4652 3.6452 3.6939 3.7698 3.8696 3.9975 4.1400 4.1493 4.2926 4.3513 4.4072 4.4335 4.4817 4.5367 4.6032 4.6671 4.7393 4.7801 4.8443 5.0459 5.1248 5.5099 5.5449 5.9423 5.9769 6.3110 6.4202 6.7204 6.7837 7.2108 7.3671 10.0063 10.0554 10.8444 10.8664 11.5139 11.5545 12.1410 12.2272 13.0785 13.0977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0000-0.4000 ( 4139 PWs) bands (ev): -5.2740 -5.2733 -4.7857 -4.7844 1.9596 2.0463 2.4820 2.5648 2.9432 2.9856 3.0418 3.1218 3.2619 3.2988 3.4148 3.4619 3.7162 3.7606 3.8298 3.8836 3.9841 4.0707 4.1370 4.2139 4.3443 4.3990 4.5106 4.5372 4.5587 4.5977 4.7039 4.7379 4.8107 4.8417 4.9780 5.1482 5.3372 5.3964 5.9742 6.0315 6.3845 6.4462 6.7068 6.7732 7.2562 7.3385 10.0264 10.0551 10.8186 10.8531 11.4200 11.5493 12.1405 12.2259 13.1068 13.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.4000 ( 4139 PWs) bands (ev): -5.2754 -5.2745 -4.7830 -4.7823 1.9511 2.0049 2.4802 2.5596 2.8712 2.8937 3.2391 3.2655 3.3350 3.3457 3.4140 3.4603 3.6237 3.6504 3.7477 3.8485 3.9567 4.0271 4.1359 4.2678 4.3515 4.4237 4.5065 4.5618 4.5841 4.6095 4.6544 4.7022 4.7719 4.8579 5.1130 5.1883 5.3022 5.3786 5.9739 6.0923 6.2977 6.4870 6.7803 6.9045 7.1227 7.2174 9.9939 10.0719 10.6862 10.7133 11.7542 11.8080 12.5022 12.5379 12.8979 12.9720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4000 ( 4140 PWs) bands (ev): -5.1657 -5.1648 -4.7563 -4.7557 1.7320 1.8109 2.1678 2.2489 2.9439 2.9642 3.1057 3.1693 3.2736 3.2822 3.3621 3.4245 3.6201 3.6530 3.8064 3.8505 3.9706 4.0457 4.1427 4.2594 4.3756 4.4141 4.4539 4.5282 4.5483 4.5720 4.6076 4.6836 4.7362 4.8298 4.9594 5.0574 5.1864 5.2507 6.2883 6.3575 6.5232 6.7115 6.9255 7.0557 7.4250 7.6116 9.4084 9.4379 10.0571 10.0899 12.2269 12.2327 12.5348 12.5918 13.3336 13.4170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.2000 ( 4124 PWs) bands (ev): -5.3545 -5.3533 -4.7547 -4.7534 2.0887 2.1720 2.5482 2.5759 3.0384 3.0800 3.2680 3.2919 3.3786 3.4265 3.4795 3.5150 3.6264 3.7004 3.7651 3.8431 3.9183 3.9899 4.1086 4.2244 4.3004 4.3666 4.4608 4.4725 4.5645 4.6154 4.6805 4.7386 4.8119 4.8687 5.0691 5.1493 5.2773 5.3036 5.6385 5.7138 6.2620 6.5551 6.7956 6.9323 7.1779 7.3718 9.9466 9.9960 10.9824 11.0492 11.1072 11.1507 12.4117 12.4402 12.7589 12.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.4000 ( 4134 PWs) bands (ev): -5.2141 -5.2124 -4.7674 -4.7661 1.8724 1.9437 2.3273 2.3884 2.8886 2.9528 3.1688 3.2492 3.2894 3.3546 3.3874 3.5036 3.6707 3.6936 3.7756 3.8353 3.9127 4.0321 4.1948 4.2669 4.3520 4.4077 4.4707 4.5183 4.5548 4.5915 4.6667 4.7115 4.7960 4.8567 5.0822 5.1392 5.2142 5.2403 5.6189 5.6987 6.2642 6.3690 6.9437 7.0947 7.2508 7.4722 10.3757 10.4491 11.1157 11.1282 11.4202 11.4389 12.0732 12.1509 12.8802 12.9725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.4000 ( 4134 PWs) bands (ev): -5.2154 -5.2136 -4.7661 -4.7651 1.8441 1.9200 2.4145 2.4685 2.8042 2.8564 3.1818 3.2193 3.3393 3.3784 3.4698 3.5229 3.6237 3.6597 3.7362 3.8968 3.9534 3.9891 4.1722 4.2462 4.3412 4.3738 4.4586 4.5012 4.5733 4.5861 4.6322 4.6926 4.7849 4.8803 5.0613 5.1379 5.3220 5.3917 5.6471 5.6673 6.2454 6.3696 6.8211 7.0115 7.2922 7.5590 10.2266 10.3075 11.1314 11.1726 11.3657 11.4020 12.1368 12.2132 12.9699 13.0650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.4000 ( 4134 PWs) bands (ev): -5.2140 -5.2125 -4.7671 -4.7663 1.8656 1.9367 2.3493 2.4153 2.8736 2.8984 3.1934 3.2394 3.2968 3.3487 3.4019 3.4448 3.6762 3.7480 3.7809 3.8280 3.9635 4.0474 4.1866 4.2554 4.3177 4.3764 4.4830 4.5028 4.5789 4.5902 4.6611 4.7282 4.7663 4.8365 5.0009 5.1092 5.3098 5.3738 5.6585 5.7130 6.1807 6.3015 6.8607 7.0283 7.3281 7.5687 10.4036 10.4695 11.0621 11.0794 11.5056 11.5759 11.9882 12.0809 12.8134 12.9216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.4000 ( 4154 PWs) bands (ev): -5.1077 -5.1062 -4.7433 -4.7423 1.7549 1.8141 2.0855 2.1403 2.7787 2.7991 3.1837 3.2197 3.3220 3.3605 3.4485 3.4890 3.6723 3.7175 3.8468 3.9085 3.9762 4.0315 4.1588 4.2973 4.3582 4.3936 4.4183 4.4673 4.5325 4.5982 4.6433 4.7489 4.7610 4.8134 4.8911 5.0187 5.0924 5.2216 5.6960 5.7391 6.2319 6.2796 6.9071 6.9498 7.2748 7.3647 10.3215 10.3523 10.8089 10.8774 12.0379 12.0960 12.2710 12.3033 13.2831 13.3667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4000 ( 4154 PWs) bands (ev): -5.1088 -5.1071 -4.7423 -4.7415 1.7266 1.8045 2.1259 2.1847 2.7322 2.7719 3.1829 3.2430 3.3669 3.3991 3.4268 3.4985 3.6397 3.6617 3.8252 3.8940 3.9987 4.0257 4.1849 4.2745 4.3260 4.3427 4.4523 4.4803 4.5519 4.5966 4.6316 4.6785 4.7515 4.8566 4.9631 5.0484 5.2110 5.2639 5.6547 5.6826 6.2045 6.2876 6.7601 6.9518 7.2741 7.4955 10.2195 10.2505 10.8144 10.9167 12.0015 12.0701 12.3338 12.3726 13.4395 13.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.4000 ( 4154 PWs) bands (ev): -5.1088 -5.1071 -4.7423 -4.7414 1.7282 1.7974 2.1277 2.1813 2.7498 2.7757 3.1615 3.2079 3.3606 3.4094 3.4783 3.5031 3.6902 3.7317 3.7658 3.8422 3.9613 4.0166 4.1653 4.2515 4.3552 4.4140 4.4683 4.5227 4.5387 4.5760 4.6407 4.6895 4.7701 4.8314 4.9141 5.0418 5.0748 5.1979 5.7260 5.7481 6.2491 6.3590 6.8026 6.9303 7.2404 7.4318 10.2336 10.2831 10.7813 10.8270 12.0035 12.0219 12.4589 12.5084 13.2909 13.3652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.4000 ( 4149 PWs) bands (ev): -5.0107 -5.0093 -4.7199 -4.7191 1.7539 1.8162 2.0314 2.0422 2.3282 2.4058 3.3389 3.3899 3.4948 3.5614 3.6015 3.6381 3.7670 3.8179 3.8552 3.9400 4.0503 4.1003 4.2084 4.2846 4.3135 4.3621 4.4016 4.5001 4.5393 4.5931 4.6529 4.6878 4.7349 4.8037 4.8963 4.9407 5.0315 5.0440 5.1415 5.1603 6.0677 6.1537 6.4240 6.4537 6.7891 6.9146 11.3107 11.3531 11.5734 11.6221 12.0189 12.0810 12.9241 13.0411 13.5039 13.5942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8407 ev ! total energy = -307.23210312 Ry Harris-Foulkes estimate = -307.23210312 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.53213847 Ry hartree contribution = 73.25712683 Ry xc contribution = -87.97352364 Ry ewald contribution = -223.98356784 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Ag3SI.save init_run : 3.81s CPU 4.74s WALL ( 1 calls) electrons : 54.52s CPU 58.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.53s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 46.43s CPU 49.33s WALL ( 9 calls) sum_band : 7.05s CPU 7.54s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.80s CPU 0.83s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 437 calls) cegterg : 44.37s CPU 47.19s WALL ( 207 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.20s WALL ( 207 calls) addusdens : 0.19s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 33.84s CPU 36.23s WALL ( 882 calls) s_psi : 1.27s CPU 1.30s WALL ( 882 calls) g_psi : 0.02s CPU 0.02s WALL ( 652 calls) cdiaghg : 7.56s CPU 7.55s WALL ( 836 calls) cegterg:over : 2.00s CPU 2.20s WALL ( 652 calls) cegterg:upda : 0.11s CPU 0.32s WALL ( 652 calls) cegterg:last : 0.06s CPU 0.14s WALL ( 207 calls) Called by h_psi: h_psi:vloc : 31.19s CPU 33.04s WALL ( 882 calls) h_psi:vnl : 2.65s CPU 3.17s WALL ( 882 calls) add_vuspsi : 1.23s CPU 1.43s WALL ( 882 calls) General routines calbec : 1.83s CPU 2.24s WALL ( 1089 calls) fft : 0.15s CPU 0.18s WALL ( 173 calls) fftw : 36.35s CPU 38.19s WALL ( 159588 calls) Parallel routines fft_scatter : 35.65s CPU 33.08s WALL ( 159761 calls) PWSCF : 1m 5.42s CPU 1m15.89s WALL This run was terminated on: 10:43:16 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=