Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 10:41:57 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 5 511 511 75 Max 22 22 6 514 514 80 Sum 1237 1237 349 32795 32795 4945 Message from routine sym_rho_init: likely internal error: no G-vectors found 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 = 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)= 9.201076 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.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: 32795 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 140, 56) NL pseudopotentials 0.18 Mb ( 70, 170) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 513) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 140, 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 10.1 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.5 total cpu time spent up to now is 19.6 secs total energy = -307.19291634 Ry Harris-Foulkes estimate = -307.24974830 Ry estimated scf accuracy < 0.08087697 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.7 secs total energy = -307.20459879 Ry Harris-Foulkes estimate = -307.26377372 Ry estimated scf accuracy < 0.12694550 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.8 secs total energy = -307.23060507 Ry Harris-Foulkes estimate = -307.23089354 Ry estimated scf accuracy < 0.00097293 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 5.8 total cpu time spent up to now is 31.7 secs total energy = -307.23092610 Ry Harris-Foulkes estimate = -307.23098508 Ry estimated scf accuracy < 0.00014796 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -307.23095293 Ry Harris-Foulkes estimate = -307.23096888 Ry estimated scf accuracy < 0.00003092 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.4 secs total energy = -307.23096028 Ry Harris-Foulkes estimate = -307.23096050 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.2 total cpu time spent up to now is 41.8 secs total energy = -307.23096046 Ry Harris-Foulkes estimate = -307.23096047 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4067 PWs) bands (ev): -5.5308 -5.5308 -4.6544 -4.6544 2.8836 2.8836 2.9029 2.9029 3.0421 3.0421 3.5884 3.5884 3.6121 3.6121 3.7006 3.7006 3.7871 3.7871 4.0203 4.0203 4.0323 4.0323 4.3773 4.3773 4.4266 4.4266 4.6086 4.6086 4.7896 4.7896 4.8948 4.8948 4.9989 4.9989 5.1388 5.1388 5.3109 5.3109 5.4134 5.4134 6.8361 6.8361 7.1419 7.1419 7.1519 7.1519 8.1881 8.1881 9.8665 9.8665 9.8792 9.8792 14.9001 14.9001 14.9748 14.9748 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 ( 4096 PWs) bands (ev): -5.4421 -5.4417 -4.6682 -4.6667 2.4912 2.5814 2.8758 2.9039 3.1276 3.2070 3.3662 3.4031 3.4957 3.5210 3.6261 3.7030 3.7298 3.8210 3.8652 3.9718 4.0452 4.1395 4.2547 4.2713 4.4365 4.4723 4.6001 4.6249 4.7206 4.7549 4.8517 4.8827 4.9442 4.9908 5.2364 5.2683 5.4424 5.4674 5.6150 5.6852 6.4380 6.6252 6.8853 6.9848 7.1132 7.1588 9.1466 9.1839 10.0332 10.0653 10.6829 10.7217 13.5844 13.6049 14.2436 14.2779 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 ( 4088 PWs) bands (ev): -5.2674 -5.2670 -4.7173 -4.7161 2.1766 2.2148 2.7857 2.7957 2.9951 2.9965 3.1090 3.1640 3.3670 3.3763 3.5496 3.5704 3.7397 3.7693 3.9413 3.9693 4.1164 4.2388 4.2806 4.3590 4.4568 4.4939 4.5610 4.6085 4.6609 4.7293 4.8176 4.8668 4.9044 4.9782 5.2653 5.3013 5.6925 5.7238 5.9881 6.1353 6.2568 6.4573 6.7073 6.7737 6.9960 7.0474 10.4957 10.5284 10.6170 10.6656 11.6790 11.7186 12.1324 12.1631 13.6731 13.6976 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 ( 4090 PWs) bands (ev): -5.3597 -5.3592 -4.6736 -4.6714 2.3158 2.4102 2.7133 2.7869 3.1305 3.1903 3.2931 3.3336 3.5002 3.5374 3.5830 3.6254 3.7206 3.7995 3.8808 3.9637 4.0098 4.1072 4.1622 4.2667 4.4241 4.5054 4.6125 4.6841 4.7342 4.7627 4.8132 4.8896 4.9066 4.9865 5.0070 5.0801 5.4613 5.5553 5.7270 5.8169 6.3943 6.4981 6.8866 6.9801 7.3407 7.3952 9.5516 9.5830 10.5016 10.5467 11.0983 11.1380 12.7996 12.8203 13.7541 13.7706 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 ( 4111 PWs) bands (ev): -5.2031 -5.2022 -4.6995 -4.6979 2.0490 2.0954 2.5057 2.5912 2.9359 2.9663 3.2950 3.3605 3.4148 3.4362 3.4959 3.5758 3.6904 3.7272 3.8805 3.9161 3.9854 4.0936 4.2581 4.3521 4.4660 4.5023 4.5749 4.6144 4.6897 4.7553 4.7975 4.8599 4.9112 4.9615 5.0200 5.1816 5.3774 5.5180 6.0852 6.1785 6.5344 6.6397 6.8760 7.0317 7.2031 7.2438 10.1847 10.2275 10.7600 10.7888 11.9351 11.9938 12.4213 12.5159 13.1433 13.2321 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 ( 4098 PWs) bands (ev): -5.0911 -5.0903 -4.6709 -4.6701 1.8288 1.8995 2.1890 2.2766 3.0011 3.0234 3.1903 3.2545 3.3201 3.3772 3.4071 3.5036 3.7592 3.7843 3.9157 3.9582 4.0412 4.0818 4.2069 4.3652 4.4622 4.5146 4.5461 4.5921 4.6458 4.6871 4.7259 4.7924 4.8535 4.8947 4.9649 5.1456 5.2318 5.3665 6.4310 6.4895 6.7080 6.7472 7.1022 7.1798 7.5443 7.6081 9.5864 9.5970 10.1259 10.1595 12.4668 12.4988 12.5422 12.5953 13.3605 13.3972 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 ( 4091 PWs) bands (ev): -5.2830 -5.2829 -4.6733 -4.6700 2.1830 2.2528 2.6574 2.6659 3.0006 3.0555 3.3543 3.3547 3.4667 3.4876 3.6653 3.6755 3.6934 3.8294 3.8356 3.9149 3.9731 4.0684 4.1593 4.2484 4.5026 4.5147 4.6651 4.6860 4.7484 4.7550 4.8007 4.8915 4.8916 4.9003 5.0599 5.0872 5.4229 5.4404 5.4695 5.5571 6.3578 6.6995 6.8740 6.9587 7.4732 7.5325 10.0393 10.0423 11.1982 11.2176 11.2214 11.3099 12.4568 12.4605 12.7080 12.7383 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 ( 4130 PWs) bands (ev): -5.1412 -5.1403 -4.6832 -4.6809 1.9545 2.0151 2.4496 2.5100 2.8183 2.8597 3.2907 3.3276 3.4116 3.4628 3.5608 3.5807 3.7676 3.8194 3.8489 3.9138 4.0273 4.0523 4.2613 4.2749 4.4447 4.5152 4.5686 4.6302 4.6808 4.7084 4.7789 4.8478 4.8920 4.9532 5.1339 5.2024 5.2793 5.3823 5.7807 5.8664 6.1761 6.3455 7.0655 7.1976 7.4457 7.6047 10.3711 10.3986 11.2272 11.2670 11.5121 11.5422 12.2264 12.3307 13.2425 13.2606 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 ( 4098 PWs) bands (ev): -5.0334 -5.0323 -4.6566 -4.6551 1.8272 1.8926 2.1724 2.2374 2.7378 2.7612 3.2929 3.3384 3.4247 3.4806 3.5579 3.5999 3.7698 3.8464 3.8943 3.9342 4.0391 4.1186 4.2151 4.3338 4.4294 4.4928 4.5402 4.5951 4.6248 4.6877 4.7440 4.8047 4.8840 4.9439 4.9750 5.1022 5.2444 5.3386 5.8423 5.8976 6.1872 6.2258 7.0635 7.1817 7.3710 7.4712 10.2184 10.2590 10.9280 10.9854 12.2094 12.2300 12.6380 12.6627 13.4598 13.4692 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 ( 4110 PWs) bands (ev): -4.9338 -4.9328 -4.6323 -4.6313 1.8423 1.9020 2.1494 2.1496 2.2754 2.3694 3.4382 3.4882 3.5816 3.5996 3.7045 3.8022 3.8728 3.8741 3.9988 4.0081 4.1086 4.1889 4.3333 4.3370 4.3855 4.5215 4.5315 4.5401 4.6452 4.6654 4.6791 4.7568 4.8087 4.8228 4.9258 5.0246 5.1756 5.2463 5.2598 5.3274 5.9922 6.0880 6.6951 6.7875 6.8378 6.9547 10.9957 11.0002 12.0044 12.1407 12.2339 12.3874 13.3028 13.3092 13.6261 13.7426 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 ( 4090 PWs) bands (ev): -5.3610 -5.3602 -4.6701 -4.6689 2.2701 2.3676 2.7509 2.8206 3.1984 3.2520 3.2928 3.3357 3.4639 3.4793 3.5360 3.6120 3.7049 3.7907 3.8614 3.9163 3.9922 4.0861 4.2471 4.3351 4.4000 4.4874 4.5198 4.5903 4.6573 4.7319 4.8074 4.8636 4.9063 4.9767 5.1803 5.2485 5.5416 5.6150 5.9184 5.9858 6.1482 6.2994 6.8767 7.0055 7.2983 7.4333 9.5602 9.5962 10.5249 10.5604 11.0725 11.1191 12.9246 12.9807 13.6840 13.7461 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 ( 4111 PWs) bands (ev): -5.2047 -5.2033 -4.6967 -4.6956 1.9861 2.0799 2.5801 2.6594 3.0432 3.0734 3.1349 3.1940 3.3425 3.3502 3.4947 3.5421 3.7265 3.7754 3.8537 3.9546 4.0842 4.2277 4.2362 4.3804 4.4396 4.4963 4.5224 4.5715 4.6285 4.6953 4.7610 4.8336 4.8747 4.9399 5.1430 5.2226 5.6130 5.6490 6.0463 6.0802 6.4203 6.5295 6.8316 6.8959 7.3289 7.4856 10.1345 10.1836 10.9677 10.9898 11.6445 11.6858 12.2618 12.3475 13.1957 13.2145 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 ( 4111 PWs) bands (ev): -5.2031 -5.2023 -4.6992 -4.6980 2.0217 2.1080 2.5477 2.6303 3.0136 3.0562 3.1131 3.1935 3.3363 3.3734 3.4914 3.5391 3.7998 3.8449 3.9141 3.9675 4.0707 4.1557 4.2238 4.2999 4.4321 4.4877 4.6015 4.6287 4.6503 4.6892 4.7982 4.8324 4.9058 4.9379 5.0740 5.2453 5.4396 5.4993 6.0773 6.1348 6.4932 6.5584 6.8157 6.8854 7.3748 7.4572 10.1558 10.1837 10.9449 10.9794 11.5431 11.6743 12.2637 12.3493 13.2241 13.2395 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 ( 4111 PWs) bands (ev): -5.2044 -5.2035 -4.6965 -4.6958 2.0131 2.0665 2.5468 2.6257 2.9388 2.9612 3.3129 3.3395 3.4111 3.4222 3.4907 3.5371 3.7046 3.7318 3.8305 3.9328 4.0428 4.1125 4.2226 4.3551 4.4395 4.5129 4.5975 4.6537 4.6774 4.7025 4.7468 4.7954 4.8670 4.9534 5.2111 5.2871 5.4016 5.4790 6.0788 6.1975 6.4075 6.5966 6.8946 7.0180 7.2380 7.3334 10.1236 10.2016 10.8055 10.8330 11.8924 11.9455 12.6245 12.6612 13.0168 13.0895 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 ( 4098 PWs) bands (ev): -5.0924 -5.0915 -4.6688 -4.6681 1.7912 1.8697 2.2304 2.3113 3.0138 3.0345 3.1775 3.2418 3.3479 3.3562 3.4376 3.5008 3.7009 3.7339 3.8913 3.9363 4.0579 4.1340 4.2294 4.3468 4.4643 4.5037 4.5437 4.6191 4.6406 4.6637 4.6995 4.7772 4.8299 4.9254 5.0563 5.1556 5.2849 5.3502 6.3959 6.4651 6.6353 6.8256 7.0371 7.1692 7.5441 7.7318 9.5277 9.5569 10.1700 10.2032 12.3452 12.3510 12.6595 12.7177 13.4740 13.5587 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 ( 4091 PWs) bands (ev): -5.2849 -5.2835 -4.6682 -4.6669 2.1525 2.2356 2.6149 2.6426 3.1086 3.1509 3.3419 3.3668 3.4545 3.5031 3.5574 3.5933 3.7069 3.7802 3.8482 3.9270 4.0035 4.0757 4.1945 4.3108 4.3873 4.4549 4.5507 4.5627 4.6571 4.7075 4.7742 4.8328 4.9072 4.9649 5.1657 5.2453 5.3749 5.4019 5.7438 5.8191 6.3727 6.6659 6.9091 7.0448 7.2940 7.4894 10.0860 10.1357 11.1040 11.1716 11.2303 11.2738 12.5302 12.5597 12.8787 12.9193 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 ( 4130 PWs) bands (ev): -5.1418 -5.1401 -4.6804 -4.6791 1.9335 2.0044 2.3921 2.4527 2.9566 3.0209 3.2422 3.3234 3.3637 3.4299 3.4636 3.5800 3.7531 3.7760 3.8599 3.9197 3.9981 4.1186 4.2813 4.3538 4.4407 4.4962 4.5607 4.6101 4.6459 4.6830 4.7601 4.8059 4.8910 4.9517 5.1805 5.2368 5.3123 5.3387 5.7203 5.8007 6.3724 6.4767 7.0585 7.2093 7.3694 7.5912 10.5070 10.5810 11.2360 11.2493 11.5488 11.5686 12.1922 12.2695 13.0088 13.1019 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 ( 4130 PWs) bands (ev): -5.1432 -5.1413 -4.6791 -4.6781 1.9049 1.9806 2.4800 2.5339 2.8712 2.9233 3.2553 3.2936 3.4150 3.4542 3.5472 3.6015 3.7040 3.7392 3.8194 3.9819 4.0390 4.0759 4.2592 4.3330 4.4291 4.4617 4.5481 4.5907 4.6656 4.6786 4.7257 4.7856 4.8806 4.9764 5.1582 5.2351 5.4230 5.4927 5.7483 5.7693 6.3523 6.4760 6.9343 7.1259 7.4118 7.6795 10.3556 10.4367 11.2569 11.2977 11.4906 11.5283 12.2546 12.3313 13.1011 13.1969 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 ( 4130 PWs) bands (ev): -5.1417 -5.1402 -4.6801 -4.6793 1.9265 1.9973 2.4145 2.4802 2.9413 2.9657 3.2667 3.3135 3.3713 3.4235 3.4785 3.5210 3.7594 3.8319 3.8642 3.9122 4.0490 4.1341 4.2725 4.3429 4.4048 4.4648 4.5738 4.5942 4.6704 4.6817 4.7548 4.8223 4.8604 4.9320 5.0977 5.2062 5.4114 5.4755 5.7587 5.8140 6.2872 6.4070 6.9748 7.1432 7.4475 7.6892 10.5365 10.6021 11.1844 11.2033 11.6347 11.7048 12.1027 12.1958 12.9409 13.0492 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 ( 4098 PWs) bands (ev): -5.0330 -5.0314 -4.6555 -4.6545 1.8141 1.8732 2.1474 2.2022 2.8466 2.8668 3.2565 3.2932 3.3966 3.4351 3.5251 3.5668 3.7552 3.8006 3.9320 3.9942 4.0627 4.1173 4.2456 4.3849 4.4468 4.4825 4.5076 4.5576 4.6240 4.6901 4.7356 4.8429 4.8559 4.9086 4.9873 5.1151 5.1907 5.3198 5.7965 5.8397 6.3388 6.3863 7.0197 7.0620 7.3911 7.4812 10.4480 10.4787 10.9307 10.9986 12.1687 12.2279 12.3927 12.4256 13.4193 13.5023 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 ( 4098 PWs) bands (ev): -5.0341 -5.0324 -4.6544 -4.6536 1.7858 1.8633 2.1883 2.2468 2.7997 2.8393 3.2557 3.3170 3.4417 3.4748 3.5043 3.5750 3.7216 3.7435 3.9102 3.9800 4.0860 4.1110 4.2724 4.3617 4.4142 4.4310 4.5421 4.5703 4.6436 4.6892 4.7244 4.7724 4.8452 4.9526 5.0601 5.1458 5.3100 5.3635 5.7547 5.7818 6.3101 6.3925 6.8722 7.0638 7.3920 7.6138 10.3457 10.3765 10.9351 11.0378 12.1297 12.1967 12.4587 12.4979 13.5780 13.7222 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 ( 4098 PWs) bands (ev): -5.0341 -5.0324 -4.6545 -4.6536 1.7873 1.8563 2.1899 2.2435 2.8175 2.8432 3.2341 3.2813 3.4359 3.4854 3.5555 3.5798 3.7730 3.8147 3.8497 3.9261 4.0475 4.1035 4.2522 4.3387 4.4430 4.5031 4.5594 4.6140 4.6301 4.6679 4.7325 4.7828 4.8647 4.9265 5.0107 5.1399 5.1712 5.2963 5.8283 5.8487 6.3563 6.4662 6.9139 7.0417 7.3571 7.5488 10.3602 10.4097 10.9016 10.9470 12.1313 12.1504 12.5821 12.6330 13.4333 13.5076 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 ( 4110 PWs) bands (ev): -4.9337 -4.9323 -4.6315 -4.6308 1.8130 1.8752 2.0927 2.1032 2.3921 2.4693 3.4136 3.4651 3.5728 3.6404 3.6809 3.7184 3.8511 3.9020 3.9399 4.0251 4.1324 4.1849 4.2949 4.3723 4.4011 4.4499 4.4912 4.5904 4.6308 4.6844 4.7456 4.7802 4.8282 4.8980 4.9922 5.0355 5.1286 5.1391 5.2361 5.2540 6.1722 6.2591 6.5302 6.5609 6.8997 7.0256 11.4444 11.4849 11.7056 11.7545 12.1549 12.2182 13.0585 13.1771 13.6403 13.7312 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 7.9678 ev ! total energy = -307.23096047 Ry Harris-Foulkes estimate = -307.23096047 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.62087252 Ry hartree contribution = 72.96075121 Ry xc contribution = -87.98924577 Ry ewald contribution = -224.58159338 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Ag3SI.save init_run : 6.39s CPU 8.14s WALL ( 1 calls) electrons : 34.26s CPU 36.07s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 5.76s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 28.94s CPU 29.37s WALL ( 9 calls) sum_band : 4.40s CPU 4.49s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.78s CPU 0.79s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 437 calls) cegterg : 26.88s CPU 27.27s WALL ( 207 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.22s WALL ( 207 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 21.62s CPU 22.16s WALL ( 877 calls) s_psi : 1.53s CPU 1.56s WALL ( 877 calls) g_psi : 0.01s CPU 0.02s WALL ( 647 calls) cdiaghg : 6.46s CPU 6.16s WALL ( 831 calls) cegterg:over : 0.57s CPU 0.61s WALL ( 647 calls) cegterg:upda : 0.06s CPU 0.22s WALL ( 647 calls) cegterg:last : 0.03s CPU 0.09s WALL ( 207 calls) Called by h_psi: h_psi:vloc : 19.80s CPU 20.03s WALL ( 877 calls) h_psi:vnl : 1.82s CPU 2.11s WALL ( 877 calls) add_vuspsi : 1.26s CPU 1.37s WALL ( 877 calls) General routines calbec : 0.71s CPU 0.96s WALL ( 1084 calls) fft : 0.08s CPU 0.09s WALL ( 173 calls) fftw : 22.48s CPU 22.42s WALL ( 159756 calls) Parallel routines fft_scatter : 19.88s CPU 16.81s WALL ( 159929 calls) PWSCF : 45.86s CPU 55.32s WALL This run was terminated on: 10:42:53 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=