Program PWSCF v.5.1.1 starts on 31Oct2015 at 5:43:42 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 110 32 9 6063 977 145 Max 112 33 10 6067 995 150 Sum 5321 1581 437 291107 47257 7075 bravais-lattice index = 14 lattice parameter (alat) = 10.1648 a.u. unit-cell volume = 1050.2704 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.164836 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) Cu 11.00 63.54600 Cu( 1.00) V 13.00 50.94150 V( 1.00) 24 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 = 2 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 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 = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 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 = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 291107 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47257 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 258, 84) NL pseudopotentials 0.54 Mb ( 129, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6067) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 258, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99827, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 41.2 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 52.1 secs total energy = -597.57004644 Ry Harris-Foulkes estimate = -597.93190435 Ry estimated scf accuracy < 0.80687735 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.5 total cpu time spent up to now is 62.3 secs total energy = -597.69737408 Ry Harris-Foulkes estimate = -598.06662788 Ry estimated scf accuracy < 1.81689237 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.4 total cpu time spent up to now is 69.8 secs total energy = -597.82175880 Ry Harris-Foulkes estimate = -597.83996807 Ry estimated scf accuracy < 0.06106679 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-05, avg # of iterations = 3.6 total cpu time spent up to now is 79.7 secs total energy = -597.83492374 Ry Harris-Foulkes estimate = -597.83843515 Ry estimated scf accuracy < 0.02093362 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 1.1 total cpu time spent up to now is 86.5 secs total energy = -597.83542208 Ry Harris-Foulkes estimate = -597.83647243 Ry estimated scf accuracy < 0.00543011 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 2.2 total cpu time spent up to now is 93.7 secs total energy = -597.83560474 Ry Harris-Foulkes estimate = -597.83699751 Ry estimated scf accuracy < 0.00752239 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 1.3 total cpu time spent up to now is 100.5 secs total energy = -597.83635782 Ry Harris-Foulkes estimate = -597.83649740 Ry estimated scf accuracy < 0.00048739 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 3.6 total cpu time spent up to now is 108.6 secs total energy = -597.83647561 Ry Harris-Foulkes estimate = -597.83650965 Ry estimated scf accuracy < 0.00034761 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 115.2 secs total energy = -597.83647552 Ry Harris-Foulkes estimate = -597.83648765 Ry estimated scf accuracy < 0.00006299 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 122.3 secs total energy = -597.83648458 Ry Harris-Foulkes estimate = -597.83648504 Ry estimated scf accuracy < 0.00000840 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.2 total cpu time spent up to now is 130.4 secs total energy = -597.83648429 Ry Harris-Foulkes estimate = -597.83648532 Ry estimated scf accuracy < 0.00000452 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 2.1 total cpu time spent up to now is 137.6 secs total energy = -597.83648495 Ry Harris-Foulkes estimate = -597.83648514 Ry estimated scf accuracy < 0.00000087 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.3 total cpu time spent up to now is 144.9 secs total energy = -597.83648509 Ry Harris-Foulkes estimate = -597.83648507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.7 total cpu time spent up to now is 156.1 secs total energy = -597.83648511 Ry Harris-Foulkes estimate = -597.83648511 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 2.2 total cpu time spent up to now is 164.0 secs total energy = -597.83648512 Ry Harris-Foulkes estimate = -597.83648511 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 170.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -58.1137 -58.1137 -32.5605 -32.5605 -31.7375 -31.7375 -31.7375 -31.7375 -7.5381 -7.5381 -6.2904 -6.2904 -6.2847 -6.2847 -6.2847 -6.2847 0.3975 0.3975 0.3975 0.3975 1.2282 1.2282 1.9654 1.9654 1.9654 1.9654 1.9987 1.9987 2.5987 2.5987 2.6396 2.6396 2.6396 2.6396 3.3660 3.3660 3.3660 3.3660 3.3687 3.3687 3.4367 3.4367 3.4367 3.4367 3.8937 3.8937 4.0098 4.0098 4.0098 4.0098 4.1575 4.1575 4.1575 4.1575 4.2305 4.2305 4.8144 4.8144 4.9076 4.9076 4.9076 4.9076 5.0631 5.0631 5.7521 5.7521 5.7521 5.7521 5.8342 5.8342 7.6208 7.6208 7.6208 7.6208 8.3160 8.3160 8.3509 8.3509 8.3509 8.3509 9.1348 9.1348 11.5200 11.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5871 PWs) bands (ev): -58.1137 -58.1137 -32.5606 -32.5606 -31.7377 -31.7377 -31.7375 -31.7375 -7.4526 -7.4526 -6.3996 -6.3996 -6.2865 -6.2865 -6.2834 -6.2834 0.4840 0.4840 0.5459 0.5459 1.3369 1.3369 1.8313 1.8313 2.0029 2.0029 2.0251 2.0251 2.4556 2.4556 2.5797 2.5797 2.6068 2.6068 2.9654 2.9654 3.3327 3.3327 3.3336 3.3336 3.4785 3.4785 3.7412 3.7412 3.8795 3.8795 3.9750 3.9750 4.0541 4.0541 4.0791 4.0791 4.2088 4.2088 4.2673 4.2673 4.7541 4.7541 4.7998 4.7998 4.9517 4.9517 5.0405 5.0405 5.5645 5.5645 5.7969 5.7969 5.8364 5.8364 7.6144 7.6144 7.6790 7.6790 8.1232 8.1232 8.3355 8.3355 8.3531 8.3531 9.8303 9.8303 11.3602 11.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5902 PWs) bands (ev): -58.1137 -58.1137 -32.5607 -32.5607 -31.7381 -31.7381 -31.7375 -31.7375 -7.2568 -7.2568 -6.6391 -6.6391 -6.2831 -6.2831 -6.2817 -6.2817 0.6572 0.6572 0.9087 0.9087 1.4704 1.4704 1.6282 1.6282 2.0746 2.0746 2.0944 2.0944 2.1601 2.1601 2.4601 2.4601 2.5227 2.5227 2.5437 2.5437 3.2792 3.2792 3.2807 3.2807 3.5446 3.5446 3.8144 3.8144 3.9382 3.9382 3.9907 3.9907 4.0521 4.0521 4.1345 4.1345 4.2215 4.2215 4.3071 4.3071 4.6375 4.6375 4.6680 4.6680 5.0115 5.0115 5.0478 5.0478 5.2388 5.2388 5.8470 5.8470 5.8677 5.8677 7.5342 7.5342 7.7600 7.7600 8.0845 8.0845 8.3231 8.3231 8.3305 8.3305 10.8260 10.8260 11.3219 11.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5886 PWs) bands (ev): -58.1137 -58.1137 -32.5607 -32.5607 -31.7378 -31.7378 -31.7376 -31.7376 -7.3705 -7.3704 -6.3994 -6.3975 -6.3800 -6.3782 -6.2912 -6.2906 0.5897 0.5927 0.6348 0.6363 1.4280 1.4287 1.7367 1.7455 1.9901 2.0116 2.0468 2.0472 2.3988 2.4008 2.4405 2.4674 2.5433 2.5746 2.9684 2.9819 3.0066 3.0234 3.2622 3.2683 3.6215 3.6231 3.8203 3.8323 3.8490 3.9063 3.9290 3.9720 4.0188 4.0718 4.1092 4.1187 4.1949 4.1964 4.3439 4.3585 4.5686 4.6684 4.7357 4.7544 5.0020 5.0142 5.1844 5.2332 5.3437 5.3546 5.7369 5.7425 5.8887 5.8926 7.6718 7.6807 7.7034 7.7085 8.0616 8.0736 8.2897 8.2900 8.4468 8.4504 10.1963 10.1990 11.6170 11.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5890 PWs) bands (ev): -58.1137 -58.1137 -32.5608 -32.5608 -31.7381 -31.7381 -31.7377 -31.7377 -7.1820 -7.1816 -6.6128 -6.6126 -6.3666 -6.3659 -6.3053 -6.3049 0.7410 0.7461 0.9322 0.9338 1.4276 1.4321 1.6781 1.6809 2.0385 2.0624 2.0707 2.0732 2.1518 2.1671 2.3734 2.3855 2.4854 2.5099 2.5468 2.5703 3.0408 3.0548 3.1317 3.1421 3.6462 3.6529 3.8008 3.8405 3.9057 3.9243 3.9821 4.0582 4.0680 4.0909 4.1253 4.1842 4.2493 4.3086 4.4003 4.4365 4.4478 4.5291 4.6569 4.6737 4.9864 5.0050 5.0955 5.1089 5.3396 5.3840 5.7092 5.7411 5.8847 5.8947 7.6340 7.6487 7.7969 7.8033 8.1140 8.1225 8.2658 8.2713 8.4325 8.4404 11.0084 11.0098 11.6659 11.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5930 PWs) bands (ev): -58.1137 -58.1137 -32.5610 -32.5610 -31.7383 -31.7383 -31.7378 -31.7378 -7.0081 -7.0075 -6.5666 -6.5656 -6.5471 -6.5452 -6.3544 -6.3541 0.9289 0.9337 0.9948 0.9953 1.2578 1.2610 1.8651 1.8664 1.9914 1.9968 2.0395 2.0641 2.1825 2.1835 2.2208 2.2212 2.4462 2.4605 2.5587 2.5695 2.7962 2.8111 2.8967 2.9139 3.6829 3.6899 3.8458 3.8951 3.8996 3.9278 4.0122 4.0378 4.1058 4.1145 4.1613 4.2198 4.2545 4.3394 4.4480 4.4725 4.5827 4.6139 4.6820 4.7136 4.8356 4.8766 4.8887 4.9008 5.5082 5.5437 5.5565 5.5598 6.1549 6.1625 7.7108 7.7206 7.9734 7.9870 8.0057 8.0095 8.4121 8.4248 8.5223 8.5265 11.3637 11.3649 11.9549 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5893 PWs) bands (ev): -58.1137 -58.1137 -32.5608 -32.5608 -31.7378 -31.7378 -31.7378 -31.7378 -7.2920 -7.2920 -6.3972 -6.3972 -6.3949 -6.3908 -6.3656 -6.3656 0.6853 0.6859 0.6859 0.6914 1.4673 1.4673 1.6725 1.6725 2.0100 2.0388 2.0465 2.0465 2.3675 2.3675 2.3794 2.3799 2.4804 2.4804 2.9341 2.9341 3.0117 3.0330 3.0330 3.0420 3.7700 3.7700 3.8231 3.8309 3.8589 3.8763 3.8763 4.0084 4.0084 4.0165 4.1184 4.1184 4.2717 4.2808 4.2808 4.3349 4.6489 4.6669 4.6669 4.7588 4.9563 4.9563 5.0936 5.0936 5.4314 5.4314 5.8228 5.8433 5.8805 5.8805 7.7557 7.7571 7.7571 7.7591 8.0093 8.0093 8.4259 8.4259 8.4365 8.4366 10.2873 10.2873 11.7694 11.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5875 PWs) bands (ev): -58.1137 -58.1137 -32.5609 -32.5609 -31.7382 -31.7382 -31.7378 -31.7378 -7.1118 -7.1114 -6.5929 -6.5927 -6.3909 -6.3887 -6.3683 -6.3671 0.7817 0.7883 0.9269 0.9297 1.3345 1.3363 1.7014 1.7052 2.0266 2.0453 2.0895 2.0918 2.1706 2.1829 2.3580 2.3620 2.4217 2.4375 2.5761 2.5822 2.9818 2.9858 3.0304 3.0305 3.6709 3.6889 3.8403 3.8616 3.9064 3.9525 4.0013 4.0244 4.0592 4.0706 4.1093 4.1225 4.3123 4.3548 4.3796 4.4214 4.5195 4.5394 4.6327 4.6445 4.8794 4.9084 4.9719 5.0340 5.5886 5.6205 5.8462 5.8554 5.8832 5.9020 7.7633 7.7785 7.8029 7.8084 8.1393 8.1502 8.4184 8.4187 8.4338 8.4390 10.8292 10.8332 11.8149 11.8184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5904 PWs) bands (ev): -58.1137 -58.1137 -32.5611 -32.5611 -31.7383 -31.7383 -31.7380 -31.7380 -6.9487 -6.9482 -6.5611 -6.5602 -6.5424 -6.5404 -6.4051 -6.4051 0.8820 0.8871 0.9329 0.9352 1.1373 1.1377 1.7492 1.7520 2.0642 2.0867 2.0921 2.0924 2.2160 2.2222 2.2284 2.2327 2.3974 2.4050 2.6252 2.6319 2.8153 2.8312 2.8971 2.9084 3.7118 3.7359 3.8586 3.9013 3.9082 3.9305 4.0161 4.0356 4.0906 4.0944 4.1188 4.1213 4.2293 4.3024 4.4470 4.4578 4.5261 4.5566 4.6599 4.6704 4.7617 4.7625 4.8439 4.8490 5.7994 5.8128 5.8533 5.8546 6.1997 6.2051 7.7678 7.7729 7.9943 8.0006 8.2021 8.2074 8.5050 8.5168 8.5654 8.5666 10.9576 10.9611 11.5596 11.5610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5899 PWs) bands (ev): -58.1137 -58.1137 -32.5612 -32.5612 -31.7383 -31.7383 -31.7383 -31.7383 -6.8091 -6.8091 -6.5540 -6.5540 -6.5503 -6.5479 -6.5130 -6.5130 0.8343 0.8343 0.8382 0.8449 0.9362 0.9362 1.6283 1.6283 2.1397 2.1662 2.1677 2.1677 2.2695 2.2733 2.2733 2.2845 2.3131 2.3131 2.7329 2.7329 2.8318 2.8449 2.8583 2.8583 3.7680 3.7680 3.8438 3.9408 3.9408 3.9597 3.9897 3.9897 4.0757 4.0817 4.0896 4.0896 4.3130 4.3750 4.3750 4.3871 4.4250 4.4250 4.6271 4.6390 4.6390 4.6722 4.6722 4.6829 6.2435 6.2473 6.2624 6.2624 6.3111 6.3111 7.9766 7.9766 7.9767 7.9772 8.4950 8.4950 8.6296 8.6372 8.6372 8.6375 10.6024 10.6024 11.0391 11.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0540 ev ! total energy = -597.83648512 Ry Harris-Foulkes estimate = -597.83648512 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -370.29243681 Ry hartree contribution = 241.14032670 Ry xc contribution = -174.72448782 Ry ewald contribution = -293.95988718 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCu3S4.save init_run : 9.10s CPU 15.74s WALL ( 1 calls) electrons : 126.17s CPU 129.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.99s WALL ( 1 calls) potinit : 0.42s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 80.17s CPU 81.70s WALL ( 16 calls) sum_band : 23.14s CPU 23.54s WALL ( 16 calls) v_of_rho : 0.57s CPU 1.48s WALL ( 17 calls) v_h : 0.03s CPU 0.05s WALL ( 17 calls) v_xc : 0.53s CPU 1.04s WALL ( 17 calls) newd : 23.00s CPU 23.10s WALL ( 17 calls) mix_rho : 0.54s CPU 1.36s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.25s WALL ( 330 calls) cegterg : 75.94s CPU 77.32s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.11s WALL ( 160 calls) addusdens : 9.92s CPU 9.95s WALL ( 16 calls) Called by *egterg: h_psi : 37.93s CPU 39.09s WALL ( 563 calls) s_psi : 7.54s CPU 7.56s WALL ( 563 calls) g_psi : 0.06s CPU 0.07s WALL ( 393 calls) cdiaghg : 18.83s CPU 18.76s WALL ( 553 calls) cegterg:over : 5.56s CPU 5.47s WALL ( 393 calls) cegterg:upda : 1.26s CPU 1.36s WALL ( 393 calls) cegterg:last : 0.80s CPU 0.83s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 24.47s CPU 24.80s WALL ( 563 calls) h_psi:vnl : 13.42s CPU 14.20s WALL ( 563 calls) add_vuspsi : 5.71s CPU 5.89s WALL ( 563 calls) General routines calbec : 10.88s CPU 11.49s WALL ( 723 calls) fft : 1.09s CPU 2.13s WALL ( 511 calls) ffts : 0.08s CPU 0.08s WALL ( 132 calls) fftw : 25.66s CPU 26.15s WALL ( 154284 calls) interpolate : 0.34s CPU 0.35s WALL ( 132 calls) Parallel routines fft_scatter : 18.12s CPU 18.02s WALL ( 154927 calls) PWSCF : 2m25.29s CPU 2m56.51s WALL This run was terminated on: 5:46:38 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=