Program PWSCF v.5.1.1 starts on 20Jul2015 at 1:22:26 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 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 22 22 6 730 730 112 Max 23 23 7 737 737 121 Sum 1085 1085 317 35221 35221 5511 bravais-lattice index = 14 lattice parameter (alat) = 8.6549 a.u. unit-cell volume = 849.3344 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 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)= 8.654945 celldm(2)= 1.000000 celldm(3)= 1.310044 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 1.310044 ) 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 0.763333 ) PseudoPot. # 1 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. # 2 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 I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1908333), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3816667), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.1908333), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.3816667), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.1908333), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.3816667), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.1908333), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.3816667), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.1908333), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.3816667), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.1908333), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.3816667), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 35221 G-vectors FFT dimensions: ( 40, 40, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 196, 44) NL pseudopotentials 0.20 Mb ( 98, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 737) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 196, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99905, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 38.6 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 4.6 total cpu time spent up to now is 50.0 secs total energy = -235.42473051 Ry Harris-Foulkes estimate = -235.43953861 Ry estimated scf accuracy < 0.03848404 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.1 total cpu time spent up to now is 54.3 secs total energy = -235.43111945 Ry Harris-Foulkes estimate = -235.43115004 Ry estimated scf accuracy < 0.00317566 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-06, avg # of iterations = 1.8 total cpu time spent up to now is 57.8 secs total energy = -235.43134830 Ry Harris-Foulkes estimate = -235.43120964 Ry estimated scf accuracy < 0.00132515 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 1.4 total cpu time spent up to now is 60.9 secs total energy = -235.43142822 Ry Harris-Foulkes estimate = -235.43142400 Ry estimated scf accuracy < 0.00008382 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 3.9 total cpu time spent up to now is 65.2 secs total energy = -235.43144508 Ry Harris-Foulkes estimate = -235.43144784 Ry estimated scf accuracy < 0.00000715 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.1 total cpu time spent up to now is 68.9 secs total energy = -235.43144702 Ry Harris-Foulkes estimate = -235.43144683 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.5 secs total energy = -235.43144714 Ry Harris-Foulkes estimate = -235.43144718 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 2.2 total cpu time spent up to now is 76.6 secs total energy = -235.43144717 Ry Harris-Foulkes estimate = -235.43144722 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.1 total cpu time spent up to now is 80.7 secs total energy = -235.43144719 Ry Harris-Foulkes estimate = -235.43144720 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 2.1 total cpu time spent up to now is 84.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4469 PWs) bands (ev): -7.4555 -7.4555 -6.8271 -6.8271 0.5206 0.5206 1.0990 1.0990 1.1280 1.1280 1.1314 1.1314 1.3188 1.3188 1.5594 1.5594 2.0160 2.0160 2.4375 2.4375 2.6739 2.6739 2.7346 2.7346 3.0683 3.0683 3.1997 3.1997 3.6125 3.6125 4.3361 4.3361 5.2064 5.2064 5.5494 5.5494 6.5730 6.5730 8.6615 8.6615 9.3818 9.3818 10.4762 10.4762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1908 ( 4492 PWs) bands (ev): -7.3809 -7.3809 -6.9111 -6.9111 0.5622 0.5622 1.0069 1.0069 1.0307 1.0307 1.0624 1.0624 1.3201 1.3201 1.6486 1.6486 2.0752 2.0752 2.4438 2.4438 2.6807 2.6807 2.7303 2.7303 3.0582 3.0582 3.3956 3.3956 3.8203 3.8203 4.1613 4.1613 4.8906 4.8906 5.2313 5.2313 7.3947 7.3947 8.8333 8.8333 9.5082 9.5082 10.6338 10.6338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3817 ( 4512 PWs) bands (ev): -7.2589 -7.2589 -7.0424 -7.0424 0.6481 0.6481 0.8741 0.8741 0.9556 0.9556 1.0063 1.0063 1.3209 1.3209 1.7051 1.7051 2.1227 2.1227 2.4506 2.4506 2.6863 2.6863 2.7118 2.7118 3.0480 3.0480 3.7186 3.7186 4.0064 4.0064 4.1990 4.1990 4.5506 4.5506 4.7547 4.7547 8.5387 8.5387 9.1623 9.1623 9.3189 9.3189 9.9323 9.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4485 PWs) bands (ev): -7.3683 -7.3683 -6.8536 -6.8536 0.7055 0.7055 1.1073 1.1073 1.1364 1.1364 1.1664 1.1664 1.4498 1.4498 1.5431 1.5431 1.9923 1.9923 2.3170 2.3170 2.5596 2.5596 2.6827 2.6827 2.7455 2.7455 2.9190 2.9190 3.7523 3.7523 4.2345 4.2345 4.6846 4.6846 5.2406 5.2406 7.4625 7.4625 8.9152 8.9152 9.2999 9.2999 10.9293 10.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1908 ( 4468 PWs) bands (ev): -7.3054 -7.3054 -6.9195 -6.9195 0.7188 0.7188 0.9230 0.9230 1.0814 1.0814 1.2120 1.2120 1.4427 1.4427 1.5912 1.5912 1.9996 1.9996 2.3247 2.3247 2.5430 2.5430 2.6064 2.6064 2.7883 2.7883 3.1225 3.1225 3.9230 3.9230 4.0466 4.0466 4.7428 4.7428 5.1442 5.1442 7.6529 7.6529 8.9809 8.9809 9.7292 9.7292 10.8452 10.8452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.3817 ( 4476 PWs) bands (ev): -7.2043 -7.2043 -7.0238 -7.0238 0.7258 0.7258 0.8287 0.8287 1.0323 1.0323 1.1828 1.1828 1.4405 1.4405 1.6272 1.6272 2.0168 2.0168 2.3355 2.3355 2.5461 2.5461 2.5757 2.5757 2.8001 2.8001 3.1476 3.1476 4.1807 4.1807 4.2667 4.2667 4.6344 4.6344 4.7598 4.7598 8.2836 8.2836 8.7052 8.7052 10.3644 10.3644 10.6207 10.6207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 4480 PWs) bands (ev): -7.1614 -7.1614 -6.9606 -6.9606 0.9151 0.9151 1.0539 1.0539 1.2415 1.2415 1.4144 1.4144 1.5361 1.5361 1.7378 1.7378 1.9367 1.9367 2.1261 2.1261 2.2757 2.2757 2.4118 2.4118 2.4555 2.4555 2.5387 2.5387 3.8681 3.8681 4.0381 4.0381 4.2598 4.2598 4.8004 4.8004 8.5593 8.5593 9.0789 9.0789 9.7396 9.7396 10.7431 10.7431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1908 ( 4478 PWs) bands (ev): -7.1328 -7.1328 -6.9816 -6.9816 0.8874 0.8874 0.9994 0.9994 1.2265 1.2265 1.3998 1.3998 1.5047 1.5047 1.7246 1.7246 1.8525 1.8525 2.0377 2.0377 2.2685 2.2685 2.4106 2.4106 2.4332 2.4332 2.5174 2.5174 4.0673 4.0673 4.3759 4.3759 4.4578 4.4578 4.8476 4.8476 7.9754 7.9754 8.6158 8.6158 10.3290 10.3290 11.1582 11.1582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.3817 ( 4476 PWs) bands (ev): -7.0896 -7.0896 -7.0172 -7.0172 0.8135 0.8135 0.9879 0.9879 1.2054 1.2054 1.3926 1.3926 1.5049 1.5049 1.6667 1.6667 1.7933 1.7933 1.9840 1.9840 2.2662 2.2662 2.3949 2.3949 2.4190 2.4190 2.5017 2.5017 4.4057 4.4057 4.4531 4.4531 4.8099 4.8099 4.8501 4.8501 7.8047 7.8047 7.9008 7.9008 11.0630 11.0630 11.1791 11.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 4483 PWs) bands (ev): -7.2899 -7.2899 -6.8680 -6.8680 0.8142 0.8142 0.9593 0.9593 1.2345 1.2345 1.3339 1.3339 1.3598 1.3598 1.6058 1.6058 1.9556 1.9556 2.3164 2.3164 2.3909 2.3909 2.5812 2.5812 2.6599 2.6599 3.0603 3.0603 3.4599 3.4599 4.1277 4.1277 4.5249 4.5249 4.9166 4.9166 7.9078 7.9078 8.8553 8.8553 9.6589 9.6589 11.2705 11.2705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1908 ( 4479 PWs) bands (ev): -7.2372 -7.2372 -6.9203 -6.9203 0.8002 0.8002 0.8947 0.8947 1.1990 1.1990 1.2702 1.2702 1.5044 1.5044 1.5857 1.5857 1.9128 1.9128 2.2923 2.2923 2.3758 2.3758 2.5085 2.5085 2.6450 2.6450 3.2158 3.2158 3.5866 3.5866 4.0511 4.0511 4.4894 4.4894 4.9356 4.9356 8.1018 8.1018 9.1162 9.1162 9.8772 9.8772 10.8180 10.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.3817 ( 4486 PWs) bands (ev): -7.1538 -7.1538 -7.0036 -7.0036 0.7185 0.7185 0.9236 0.9236 1.1491 1.1491 1.2778 1.2778 1.5435 1.5435 1.5592 1.5592 1.9142 1.9142 2.2751 2.2751 2.3736 2.3736 2.5041 2.5041 2.6483 2.6483 3.1438 3.1438 3.8600 3.8600 3.9019 3.9019 4.4636 4.4636 5.0033 5.0033 8.3031 8.3031 9.3750 9.3750 9.8103 9.8103 10.8637 10.8637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 4479 PWs) bands (ev): -7.1083 -7.1083 -6.9436 -6.9436 0.7960 0.7960 0.9664 0.9664 1.2260 1.2260 1.3590 1.3590 1.5680 1.5680 1.7454 1.7454 2.0206 2.0206 2.1869 2.1869 2.2434 2.2434 2.4200 2.4200 2.4970 2.4970 2.8630 2.8630 3.7370 3.7370 3.8675 3.8675 4.0885 4.0885 4.4406 4.4406 8.5149 8.5149 8.8506 8.8506 9.9905 9.9905 10.7041 10.7041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1908 ( 4474 PWs) bands (ev): -7.0851 -7.0851 -6.9609 -6.9609 0.8161 0.8161 1.0072 1.0072 1.2473 1.2473 1.3662 1.3662 1.5456 1.5456 1.7106 1.7106 1.9341 1.9341 2.0914 2.0914 2.2361 2.2361 2.3694 2.3694 2.4897 2.4897 2.7357 2.7357 3.6501 3.6501 3.9202 3.9202 4.3947 4.3947 4.5884 4.5884 8.3687 8.3687 8.7899 8.7899 10.1357 10.1357 10.8428 10.8428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.3817 ( 4472 PWs) bands (ev): -7.0501 -7.0501 -6.9899 -6.9899 0.8252 0.8252 1.0885 1.0885 1.2596 1.2596 1.3975 1.3975 1.5036 1.5036 1.6060 1.6060 1.8696 1.8696 1.9999 1.9999 2.2276 2.2276 2.3499 2.3499 2.4844 2.4844 2.6496 2.6496 3.6981 3.6981 3.9322 3.9322 4.4321 4.4321 4.8275 4.8275 8.3549 8.3549 8.7551 8.7551 10.2053 10.2053 11.0723 11.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 4452 PWs) bands (ev): -6.9999 -6.9999 -6.9355 -6.9355 0.6247 0.6247 0.7043 0.7043 1.3191 1.3191 1.4309 1.4309 1.5940 1.5940 1.6846 1.6846 1.9397 1.9397 2.0698 2.0698 2.4060 2.4060 2.5295 2.5295 2.8617 2.8617 3.3319 3.3319 3.4354 3.4354 3.6395 3.6395 3.8034 3.8034 4.0269 4.0269 8.3639 8.3639 8.6002 8.6002 8.9346 8.9346 9.2806 9.2806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1908 ( 4478 PWs) bands (ev): -6.9905 -6.9905 -6.9419 -6.9419 0.7305 0.7305 0.8392 0.8392 1.3423 1.3423 1.4403 1.4403 1.5750 1.5750 1.6820 1.6820 1.9482 1.9482 2.0602 2.0602 2.3952 2.3952 2.5282 2.5282 2.6610 2.6610 2.9139 2.9139 3.2225 3.2225 3.5980 3.5980 3.8407 3.8407 4.1376 4.1376 8.6272 8.6272 9.1240 9.1240 9.4019 9.4019 10.0508 10.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.3817 ( 4470 PWs) bands (ev): -6.9767 -6.9767 -6.9526 -6.9526 0.8778 0.8778 1.0567 1.0567 1.2807 1.2807 1.4217 1.4217 1.5804 1.5804 1.6723 1.6723 1.9596 1.9596 2.0172 2.0172 2.3567 2.3567 2.4275 2.4275 2.5570 2.5570 2.7011 2.7011 3.0408 3.0408 3.5747 3.5747 3.7258 3.7258 4.1918 4.1918 9.2366 9.2366 9.7286 9.7286 10.0290 10.0290 10.7184 10.7184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0157 ev ! total energy = -235.43144720 Ry Harris-Foulkes estimate = -235.43144720 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.61961303 Ry hartree contribution = 66.59758335 Ry xc contribution = -76.27055130 Ry ewald contribution = -145.13886621 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgI.save init_run : 5.03s CPU 15.47s WALL ( 1 calls) electrons : 44.65s CPU 46.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 2.29s WALL ( 1 calls) potinit : 0.32s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 35.93s CPU 36.28s WALL ( 11 calls) sum_band : 5.99s CPU 6.24s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.95s WALL ( 11 calls) v_h : 0.04s CPU 0.09s WALL ( 11 calls) v_xc : 0.12s CPU 0.66s WALL ( 11 calls) newd : 2.45s CPU 2.50s WALL ( 11 calls) mix_rho : 0.52s CPU 1.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.14s WALL ( 414 calls) cegterg : 33.85s CPU 34.02s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.68s WALL ( 198 calls) addusdens : 0.51s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 21.78s CPU 22.70s WALL ( 721 calls) s_psi : 2.36s CPU 2.43s WALL ( 721 calls) g_psi : 0.04s CPU 0.04s WALL ( 505 calls) cdiaghg : 5.51s CPU 5.46s WALL ( 685 calls) cegterg:over : 2.26s CPU 2.09s WALL ( 505 calls) cegterg:upda : 0.28s CPU 0.46s WALL ( 505 calls) cegterg:last : 0.16s CPU 0.23s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 17.35s CPU 17.52s WALL ( 721 calls) h_psi:vnl : 4.40s CPU 5.12s WALL ( 721 calls) add_vuspsi : 1.58s CPU 1.82s WALL ( 721 calls) General routines calbec : 3.84s CPU 4.23s WALL ( 919 calls) fft : 0.58s CPU 1.39s WALL ( 211 calls) fftw : 19.79s CPU 19.97s WALL ( 108028 calls) Parallel routines fft_scatter : 12.53s CPU 12.67s WALL ( 108239 calls) PWSCF : 0m55.62s CPU 1m28.29s WALL This run was terminated on: 1:23:54 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=