Program PWSCF v.5.1.1 starts on 9Oct2015 at 21:13:39 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 8 870 870 130 Max 31 31 9 875 875 135 Sum 1457 1457 421 41851 41851 6355 bravais-lattice index = 14 lattice parameter (alat) = 9.2011 a.u. unit-cell volume = 778.9612 (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 = 54.0000 Ry charge density cutoff = 216.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.201076 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_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 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: 41851 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 232, 56) NL pseudopotentials 0.27 Mb ( 116, 152) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 872) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 232, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.26 Mb ( 152, 2, 56) Arrays for rho mixing 0.25 Mb ( 2025, 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 60.0 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 4.5 total cpu time spent up to now is 80.1 secs total energy = -296.83606449 Ry Harris-Foulkes estimate = -296.86911858 Ry estimated scf accuracy < 0.08324819 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.4 secs total energy = -296.84888620 Ry Harris-Foulkes estimate = -296.84924236 Ry estimated scf accuracy < 0.00571063 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 4.8 total cpu time spent up to now is 93.7 secs total energy = -296.84915363 Ry Harris-Foulkes estimate = -296.84918554 Ry estimated scf accuracy < 0.00226745 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 2.4 total cpu time spent up to now is 99.4 secs total energy = -296.84931084 Ry Harris-Foulkes estimate = -296.84931641 Ry estimated scf accuracy < 0.00016329 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.9 total cpu time spent up to now is 105.3 secs total energy = -296.84932246 Ry Harris-Foulkes estimate = -296.84932321 Ry estimated scf accuracy < 0.00002932 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 112.2 secs total energy = -296.84932801 Ry Harris-Foulkes estimate = -296.84932863 Ry estimated scf accuracy < 0.00000188 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 2.4 total cpu time spent up to now is 119.0 secs total energy = -296.84932843 Ry Harris-Foulkes estimate = -296.84932862 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.3 secs total energy = -296.84932858 Ry Harris-Foulkes estimate = -296.84932859 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.4 total cpu time spent up to now is 131.8 secs total energy = -296.84932858 Ry Harris-Foulkes estimate = -296.84932859 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-11, avg # of iterations = 2.7 total cpu time spent up to now is 141.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -5.4605 -5.4605 -4.7030 -4.7030 2.9330 2.9330 3.0083 3.0083 3.1165 3.1165 3.4901 3.4901 3.5335 3.5335 3.6288 3.6288 3.8347 3.8347 3.9242 3.9242 4.0743 4.0743 4.3377 4.3377 4.4206 4.4206 4.5444 4.5444 4.7875 4.7875 4.9145 4.9145 5.0150 5.0150 5.1528 5.1528 5.3183 5.3183 5.5144 5.5144 6.9448 6.9448 7.2597 7.2597 7.3173 7.3173 8.1631 8.1631 9.8759 9.8759 9.8836 9.8836 14.9068 14.9070 14.9901 14.9907 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 ( 5197 PWs) bands (ev): -5.3676 -5.3670 -4.7233 -4.7213 2.5627 2.6538 2.9410 2.9644 3.2151 3.2495 3.2997 3.3758 3.4577 3.4722 3.5404 3.6588 3.7067 3.7763 3.8749 3.9238 4.0122 4.1285 4.2555 4.3060 4.4175 4.4742 4.5619 4.6248 4.7037 4.7820 4.8657 4.9082 4.9614 5.0000 5.2376 5.2776 5.4876 5.5269 5.6226 5.6899 6.5296 6.6869 6.9756 7.0646 7.2348 7.2802 9.1454 9.1767 10.0420 10.0777 10.6995 10.7404 13.5992 13.6171 14.3034 14.3468 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 ( 5222 PWs) bands (ev): -5.1705 -5.1696 -4.7982 -4.7963 2.2576 2.2949 2.7938 2.8020 2.9715 2.9783 3.2254 3.2806 3.2907 3.3099 3.5069 3.5426 3.7063 3.7210 3.9215 3.9689 4.1614 4.2434 4.2657 4.3883 4.4540 4.5185 4.5532 4.6097 4.6658 4.7473 4.8297 4.8917 4.9477 5.0116 5.2634 5.2930 5.6902 5.7320 5.9963 6.1238 6.3037 6.4699 6.7415 6.8019 7.0851 7.1388 10.5077 10.5448 10.6637 10.6868 11.7073 11.7365 12.1024 12.1352 13.7331 13.7591 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 ( 5221 PWs) bands (ev): -5.2812 -5.2808 -4.7341 -4.7311 2.3523 2.4464 2.8371 2.9100 3.1598 3.2196 3.2709 3.3171 3.4526 3.4984 3.5438 3.6156 3.6631 3.7551 3.8400 3.8825 3.9606 4.1501 4.1954 4.2812 4.4067 4.4621 4.6268 4.6992 4.7586 4.7782 4.8076 4.9106 4.9351 5.0090 5.0384 5.0796 5.5239 5.6210 5.7001 5.7968 6.4415 6.5373 6.9459 7.0517 7.4465 7.5016 9.5301 9.5567 10.5263 10.5699 11.1175 11.1601 12.8844 12.9101 13.7532 13.7766 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 ( 5218 PWs) bands (ev): -5.1049 -5.1040 -4.7826 -4.7803 2.1080 2.1655 2.6018 2.6849 2.9125 2.9508 3.2325 3.2961 3.3950 3.4059 3.5290 3.6125 3.6350 3.7230 3.8688 3.9282 4.0023 4.1607 4.2733 4.3189 4.4268 4.5181 4.5888 4.6167 4.7034 4.7691 4.7966 4.8733 4.9458 5.0011 5.0313 5.2004 5.4181 5.5662 6.0367 6.1203 6.5321 6.6361 6.9066 7.0706 7.2711 7.3176 10.2115 10.2566 10.7901 10.8305 12.0075 12.0462 12.4263 12.5172 13.1307 13.2283 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 ( 5238 PWs) bands (ev): -4.9877 -4.9870 -4.7616 -4.7605 1.8967 1.9736 2.2811 2.3791 3.0317 3.0458 3.1434 3.2136 3.2903 3.3260 3.3669 3.4733 3.7380 3.7673 3.9416 3.9838 4.0587 4.1096 4.2421 4.3609 4.4869 4.5199 4.5596 4.5941 4.6620 4.7013 4.7436 4.7976 4.8590 4.9085 4.9815 5.1327 5.2440 5.3710 6.4257 6.4607 6.7358 6.7706 7.0802 7.1504 7.5809 7.6319 9.6295 9.6430 10.1612 10.1923 12.5267 12.5467 12.6213 12.6942 13.3957 13.4292 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 ( 5224 PWs) bands (ev): -5.2015 -5.2008 -4.7385 -4.7338 2.2040 2.2680 2.7554 2.7740 3.1427 3.1613 3.2956 3.3241 3.4071 3.4236 3.6643 3.6670 3.6741 3.7534 3.8122 3.8697 3.9411 4.1175 4.1889 4.2348 4.4519 4.5019 4.6674 4.6964 4.7559 4.7998 4.8443 4.8573 4.9068 4.9238 5.0710 5.0760 5.3887 5.4317 5.4873 5.6204 6.3790 6.6965 6.9224 6.9957 7.6017 7.6584 10.0292 10.0321 11.2060 11.2408 11.2801 11.3555 12.5121 12.5142 12.6727 12.7076 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 ( 5212 PWs) bands (ev): -5.0421 -5.0415 -4.7681 -4.7646 2.0109 2.0686 2.5198 2.5717 2.8953 2.9370 3.2720 3.2975 3.3680 3.4366 3.5407 3.5773 3.7576 3.8005 3.8392 3.9016 4.0303 4.0831 4.2545 4.2950 4.4280 4.5195 4.5718 4.6375 4.6925 4.7274 4.7798 4.8641 4.9074 4.9661 5.1212 5.2161 5.3014 5.3896 5.7657 5.8538 6.1319 6.3017 7.1020 7.2065 7.5455 7.6787 10.4441 10.4801 11.2485 11.2859 11.5880 11.6141 12.2432 12.3565 13.2222 13.2519 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 ( 5232 PWs) bands (ev): -4.9301 -4.9295 -4.7477 -4.7452 1.8931 1.9551 2.2604 2.3260 2.8635 2.8730 3.2094 3.2980 3.3672 3.4431 3.4997 3.5525 3.7654 3.8575 3.8884 3.9413 4.0476 4.1323 4.2502 4.3334 4.4422 4.4916 4.5331 4.6046 4.6473 4.6972 4.7300 4.8148 4.8822 4.9560 4.9961 5.0976 5.2632 5.3370 5.8243 5.8901 6.1274 6.1624 7.0756 7.2157 7.4150 7.5321 10.3395 10.3753 10.9629 11.0120 12.2732 12.2935 12.6889 12.7055 13.4697 13.4889 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 ( 5223 PWs) bands (ev): -4.8310 -4.8304 -4.7243 -4.7224 1.9231 1.9728 2.2050 2.2103 2.4545 2.5364 3.3235 3.4598 3.5106 3.5863 3.6765 3.7959 3.8421 3.8608 3.9377 3.9893 4.1177 4.1622 4.3201 4.3507 4.4071 4.4696 4.5293 4.5522 4.6498 4.6761 4.7031 4.7885 4.8095 4.8119 4.9196 5.0067 5.1861 5.2156 5.3217 5.3788 5.9296 5.9963 6.7279 6.8265 6.8946 7.0036 11.1900 11.1960 12.0496 12.1850 12.3256 12.4760 13.1820 13.1867 13.6627 13.7804 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 ( 5221 PWs) bands (ev): -5.2829 -5.2821 -4.7309 -4.7291 2.3814 2.4790 2.7781 2.8497 3.1360 3.1894 3.2732 3.3125 3.4233 3.4766 3.5317 3.6007 3.7328 3.7946 3.8563 3.9131 4.0133 4.0595 4.2339 4.3354 4.4091 4.4548 4.5198 4.5903 4.6649 4.7371 4.8174 4.8868 4.9229 4.9970 5.1840 5.2469 5.5852 5.6447 5.9855 6.0393 6.2009 6.3089 6.9344 7.0864 7.3313 7.4556 9.5896 9.6172 10.5344 10.5674 11.1072 11.1543 12.9371 12.9856 13.7778 13.8414 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 ( 5218 PWs) bands (ev): -5.1072 -5.1057 -4.7795 -4.7780 2.0890 2.1872 2.5976 2.6793 3.0055 3.0237 3.1771 3.2051 3.3047 3.3337 3.4831 3.5386 3.7363 3.7736 3.8453 3.9351 4.0766 4.2008 4.2671 4.3929 4.4390 4.4905 4.5534 4.5990 4.6348 4.7126 4.7814 4.8657 4.9160 4.9677 5.1338 5.2093 5.6506 5.6762 6.0551 6.0906 6.4432 6.5291 6.8534 6.9218 7.3395 7.4876 10.1991 10.2430 10.9811 11.0034 11.6671 11.7131 12.2643 12.3493 13.2502 13.2593 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 ( 5218 PWs) bands (ev): -5.1048 -5.1044 -4.7823 -4.7803 2.0880 2.1762 2.6127 2.6953 3.0004 3.0516 3.1904 3.2590 3.2902 3.3051 3.4417 3.4984 3.7774 3.8113 3.8675 3.9424 4.0620 4.1968 4.2462 4.3211 4.4318 4.5037 4.6097 4.6329 4.6771 4.7071 4.8047 4.8659 4.9520 4.9712 5.0793 5.2385 5.4350 5.5040 6.0796 6.1364 6.5101 6.5852 6.8215 6.9152 7.4326 7.5027 10.1749 10.2029 10.9867 11.0172 11.5830 11.7071 12.2625 12.3413 13.2753 13.2866 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 ( 5218 PWs) bands (ev): -5.1069 -5.1060 -4.7794 -4.7781 2.1205 2.1651 2.5950 2.6626 2.8967 2.9211 3.2513 3.2746 3.3669 3.4105 3.5313 3.5765 3.6959 3.7293 3.8432 3.9359 4.0739 4.1626 4.2432 4.3765 4.4334 4.5152 4.6004 4.6373 4.6877 4.7062 4.7452 4.8106 4.8944 4.9812 5.2042 5.2916 5.4600 5.5248 6.0498 6.1663 6.4219 6.5924 6.9461 7.0558 7.2714 7.3439 10.1913 10.2638 10.7926 10.8246 11.9495 12.0153 12.6164 12.6584 13.0599 13.1441 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 ( 5238 PWs) bands (ev): -4.9897 -4.9889 -4.7590 -4.7582 1.8915 1.9686 2.2949 2.3742 3.0208 3.0506 3.1164 3.1828 3.3060 3.3198 3.4201 3.4943 3.7021 3.7398 3.9030 3.9593 4.0866 4.1443 4.2460 4.3631 4.4608 4.5354 4.5711 4.6168 4.6634 4.6808 4.7030 4.7803 4.8614 4.9507 5.0501 5.1502 5.2938 5.3484 6.3851 6.4622 6.6479 6.8447 7.0299 7.1583 7.5438 7.7186 9.6124 9.6372 10.1683 10.2017 12.4499 12.4584 12.7030 12.7431 13.4852 13.5754 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 ( 5224 PWs) bands (ev): -5.2037 -5.2024 -4.7333 -4.7315 2.2592 2.3434 2.6702 2.6885 3.0626 3.0980 3.3200 3.3568 3.4130 3.4718 3.5336 3.5610 3.6945 3.7953 3.8549 3.9399 4.0114 4.0734 4.1853 4.3031 4.3681 4.4263 4.5617 4.5934 4.6838 4.7085 4.8129 4.8611 4.9480 4.9748 5.1543 5.2463 5.3890 5.4380 5.8471 5.9197 6.3779 6.6348 6.9199 7.0532 7.3284 7.5133 10.1150 10.1541 11.1569 11.2165 11.2518 11.2875 12.5907 12.6368 12.8585 12.8963 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 ( 5212 PWs) bands (ev): -5.0441 -5.0423 -4.7644 -4.7629 2.0373 2.1100 2.4766 2.5269 2.9240 3.0004 3.1862 3.2700 3.2996 3.3557 3.4630 3.5729 3.7580 3.7918 3.8723 3.9325 3.9976 4.1562 4.2797 4.3370 4.4276 4.5008 4.5884 4.6251 4.6687 4.7393 4.8008 4.8273 4.9046 4.9945 5.1761 5.2349 5.3732 5.3999 5.7104 5.7887 6.3770 6.4673 7.0661 7.1902 7.3709 7.5786 10.5726 10.6431 11.3012 11.3167 11.5317 11.5492 12.2348 12.3089 13.0500 13.1522 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 ( 5212 PWs) bands (ev): -5.0456 -5.0431 -4.7634 -4.7619 2.0146 2.0941 2.5088 2.5746 2.8614 2.9033 3.2359 3.2799 3.3729 3.4188 3.5496 3.6119 3.7074 3.7601 3.8358 3.9806 4.0118 4.0912 4.2598 4.3414 4.4291 4.4619 4.5636 4.6007 4.6677 4.7043 4.7528 4.8122 4.8971 4.9815 5.1593 5.2321 5.5018 5.5562 5.7161 5.7369 6.3372 6.4428 6.9420 7.1169 7.4472 7.7087 10.4542 10.5271 11.2415 11.2863 11.5856 11.6278 12.2615 12.3383 13.1308 13.2283 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 ( 5212 PWs) bands (ev): -5.0439 -5.0426 -4.7641 -4.7630 2.0276 2.0991 2.5041 2.5675 2.9067 2.9396 3.2026 3.2504 3.3059 3.3865 3.4732 3.5245 3.7568 3.8016 3.8765 3.9066 4.0770 4.1638 4.2846 4.3432 4.4220 4.4566 4.5982 4.6315 4.6866 4.7130 4.7868 4.8529 4.8858 4.9617 5.0900 5.2048 5.4683 5.5230 5.7648 5.8259 6.2594 6.3788 6.9711 7.1186 7.4750 7.7014 10.5857 10.6463 11.2194 11.2380 11.6751 11.7406 12.1269 12.2213 13.0179 13.1235 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 ( 5232 PWs) bands (ev): -4.9311 -4.9295 -4.7457 -4.7444 1.9115 1.9799 2.2528 2.3189 2.8397 2.8715 3.1818 3.2268 3.3386 3.3670 3.4957 3.5327 3.7708 3.8072 3.9316 4.0016 4.0845 4.1359 4.2658 4.3687 4.4378 4.4787 4.5554 4.5992 4.6581 4.7276 4.7873 4.8461 4.8723 4.9381 4.9815 5.1000 5.2108 5.3286 5.8012 5.8454 6.3289 6.3717 6.9899 7.0303 7.3915 7.4976 10.5133 10.5501 10.9709 11.0333 12.2309 12.2872 12.4717 12.5108 13.4368 13.5305 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 ( 5232 PWs) bands (ev): -4.9325 -4.9304 -4.7445 -4.7434 1.8945 1.9707 2.2682 2.3239 2.8377 2.8823 3.1896 3.2472 3.3840 3.4093 3.4710 3.5494 3.7195 3.7522 3.9171 3.9893 4.0946 4.1368 4.2913 4.3583 4.4123 4.4549 4.5649 4.6010 4.6622 4.6899 4.7205 4.8089 4.8690 4.9713 5.0706 5.1440 5.3259 5.3842 5.7463 5.7734 6.2906 6.3706 6.8568 7.0299 7.4151 7.6307 10.4420 10.4663 10.9819 11.0767 12.1985 12.2688 12.4957 12.5435 13.5628 13.6927 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 ( 5232 PWs) bands (ev): -4.9325 -4.9303 -4.7446 -4.7434 1.8976 1.9698 2.2605 2.3193 2.8586 2.8812 3.1631 3.2205 3.3711 3.4076 3.5226 3.5739 3.7927 3.8310 3.8522 3.9401 4.0331 4.1123 4.2734 4.3521 4.4402 4.4911 4.6042 4.6345 4.6653 4.6757 4.7619 4.8163 4.8625 4.9214 5.0246 5.1403 5.1909 5.3251 5.8050 5.8360 6.3346 6.4391 6.8989 7.0158 7.3914 7.5843 10.4363 10.4756 10.9290 10.9683 12.2351 12.2490 12.6420 12.6950 13.4977 13.5594 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 ( 5223 PWs) bands (ev): -4.8323 -4.8303 -4.7228 -4.7216 1.9303 1.9975 2.2020 2.2136 2.4364 2.5214 3.3172 3.3841 3.5035 3.5878 3.6664 3.7094 3.8415 3.8881 3.9281 4.0099 4.1008 4.1815 4.2790 4.3662 4.4178 4.4525 4.5196 4.6140 4.6449 4.6918 4.7514 4.7922 4.8617 4.9068 4.9816 5.0416 5.1456 5.1642 5.2579 5.2915 6.1308 6.2164 6.5368 6.5542 6.9238 7.0556 11.5738 11.5961 11.8134 11.8734 12.2059 12.2668 13.1057 13.2258 13.6826 13.8055 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 7.9522 ev ! total energy = -296.84932858 Ry Harris-Foulkes estimate = -296.84932858 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.90772007 Ry hartree contribution = 73.14188277 Ry xc contribution = -76.71941579 Ry ewald contribution = -224.36407550 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ag3SI.save init_run : 4.74s CPU 25.84s WALL ( 1 calls) electrons : 77.64s CPU 81.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 5.29s WALL ( 1 calls) potinit : 0.48s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 64.98s CPU 65.75s WALL ( 11 calls) sum_band : 9.51s CPU 10.34s WALL ( 11 calls) v_of_rho : 0.44s CPU 2.04s WALL ( 11 calls) v_h : 0.03s CPU 0.06s WALL ( 11 calls) v_xc : 0.40s CPU 0.94s WALL ( 11 calls) newd : 2.53s CPU 2.77s WALL ( 11 calls) mix_rho : 0.35s CPU 1.44s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.22s WALL ( 529 calls) cegterg : 61.77s CPU 62.29s WALL ( 253 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.13s WALL ( 253 calls) addusdens : 0.69s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 32.79s CPU 34.25s WALL ( 1016 calls) s_psi : 4.21s CPU 4.34s WALL ( 1016 calls) g_psi : 0.07s CPU 0.07s WALL ( 740 calls) cdiaghg : 14.77s CPU 16.44s WALL ( 970 calls) cegterg:over : 4.89s CPU 4.67s WALL ( 740 calls) cegterg:upda : 0.85s CPU 1.18s WALL ( 740 calls) cegterg:last : 0.47s CPU 0.55s WALL ( 253 calls) Called by h_psi: h_psi:vloc : 24.36s CPU 24.63s WALL ( 1016 calls) h_psi:vnl : 8.37s CPU 9.53s WALL ( 1016 calls) add_vuspsi : 3.04s CPU 3.49s WALL ( 1016 calls) General routines calbec : 7.39s CPU 7.87s WALL ( 1269 calls) fft : 0.69s CPU 1.83s WALL ( 211 calls) fftw : 28.37s CPU 28.71s WALL ( 171084 calls) Parallel routines fft_scatter : 19.01s CPU 19.43s WALL ( 171295 calls) PWSCF : 1m30.19s CPU 2m33.66s WALL This run was terminated on: 21:16: 8 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=