Program PWSCF v.5.1.1 starts on 28Oct2015 at 20:46:58 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 111 33 9 6109 979 147 Max 112 34 10 6114 997 152 Sum 5345 1597 437 293291 47497 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.1913 a.u. unit-cell volume = 1058.4925 (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)= 10.191292 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: 293291 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 268, 84) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6111) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 268, 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 48.6 secs per-process dynamical memory: 63.2 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 59.5 secs total energy = -597.60616545 Ry Harris-Foulkes estimate = -597.92305388 Ry estimated scf accuracy < 0.71358379 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 71.4 secs total energy = -597.70854112 Ry Harris-Foulkes estimate = -598.04370688 Ry estimated scf accuracy < 1.68728827 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.4 total cpu time spent up to now is 80.0 secs total energy = -597.82730923 Ry Harris-Foulkes estimate = -597.84380398 Ry estimated scf accuracy < 0.05530352 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 4.1 total cpu time spent up to now is 90.8 secs total energy = -597.83831489 Ry Harris-Foulkes estimate = -597.84164667 Ry estimated scf accuracy < 0.01798962 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.5 total cpu time spent up to now is 97.7 secs total energy = -597.83878862 Ry Harris-Foulkes estimate = -597.83994531 Ry estimated scf accuracy < 0.00593019 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-06, avg # of iterations = 1.5 total cpu time spent up to now is 104.7 secs total energy = -597.83902964 Ry Harris-Foulkes estimate = -597.84040188 Ry estimated scf accuracy < 0.00759600 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-06, avg # of iterations = 1.3 total cpu time spent up to now is 111.5 secs total energy = -597.83978292 Ry Harris-Foulkes estimate = -597.83993861 Ry estimated scf accuracy < 0.00061560 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.79E-07, avg # of iterations = 3.4 total cpu time spent up to now is 119.5 secs total energy = -597.83990443 Ry Harris-Foulkes estimate = -597.83993281 Ry estimated scf accuracy < 0.00028867 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 1.1 total cpu time spent up to now is 129.7 secs total energy = -597.83990795 Ry Harris-Foulkes estimate = -597.83991669 Ry estimated scf accuracy < 0.00004475 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-08, avg # of iterations = 3.4 total cpu time spent up to now is 138.3 secs total energy = -597.83991649 Ry Harris-Foulkes estimate = -597.83991738 Ry estimated scf accuracy < 0.00001024 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 148.7 secs total energy = -597.83991659 Ry Harris-Foulkes estimate = -597.83991690 Ry estimated scf accuracy < 0.00000226 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 2.2 total cpu time spent up to now is 156.0 secs total energy = -597.83991686 Ry Harris-Foulkes estimate = -597.83991688 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 165.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.2529 -58.2529 -32.6861 -32.6861 -31.8616 -31.8616 -31.8616 -31.8616 -7.5420 -7.5420 -6.3293 -6.3293 -6.3242 -6.3242 -6.3242 -6.3242 0.4089 0.4089 0.4089 0.4089 1.1784 1.1784 1.9650 1.9650 1.9650 1.9650 2.0001 2.0001 2.5703 2.5703 2.6111 2.6111 2.6111 2.6111 3.2940 3.2940 3.2940 3.2940 3.2966 3.2966 3.3862 3.3862 3.3862 3.3862 3.8485 3.8485 3.9639 3.9639 3.9639 3.9639 4.0981 4.0981 4.0981 4.0981 4.1721 4.1721 4.7315 4.7315 4.8307 4.8307 4.8307 4.8307 4.9574 4.9574 5.7045 5.7045 5.7045 5.7045 5.7859 5.7859 7.4918 7.4918 7.4918 7.4918 8.1340 8.1340 8.1675 8.1675 8.1675 8.1675 9.0028 9.0028 11.3749 11.3752 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 ( 5943 PWs) bands (ev): -58.2529 -58.2529 -32.6861 -32.6861 -31.8618 -31.8618 -31.8616 -31.8616 -7.4570 -7.4570 -6.4377 -6.4377 -6.3256 -6.3256 -6.3229 -6.3229 0.4976 0.4976 0.5562 0.5562 1.2890 1.2890 1.8301 1.8301 2.0010 2.0010 2.0245 2.0245 2.4255 2.4255 2.5527 2.5527 2.5798 2.5798 2.9088 2.9088 3.2637 3.2637 3.2649 3.2649 3.4256 3.4256 3.6739 3.6739 3.8297 3.8297 3.9233 3.9233 3.9999 3.9999 4.0268 4.0268 4.1512 4.1512 4.2113 4.2113 4.6843 4.6843 4.7342 4.7342 4.8717 4.8717 4.9388 4.9388 5.5111 5.5111 5.7332 5.7332 5.7737 5.7737 7.4797 7.4797 7.5496 7.5496 7.9540 7.9540 8.1550 8.1550 8.1721 8.1721 9.6905 9.6905 11.2506 11.2506 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 ( 5962 PWs) bands (ev): -58.2529 -58.2529 -32.6863 -32.6863 -31.8621 -31.8621 -31.8616 -31.8616 -7.2597 -7.2597 -6.6775 -6.6775 -6.3223 -6.3223 -6.3211 -6.3211 0.6772 0.6772 0.9182 0.9182 1.4702 1.4702 1.5818 1.5818 2.0699 2.0699 2.0908 2.0908 2.1237 2.1237 2.4061 2.4061 2.4948 2.4948 2.5196 2.5196 3.2144 3.2144 3.2161 3.2161 3.4871 3.4871 3.7600 3.7600 3.8846 3.8846 3.9311 3.9311 3.9827 3.9827 4.0721 4.0721 4.1622 4.1622 4.2549 4.2549 4.5872 4.5872 4.6192 4.6192 4.9271 4.9271 4.9618 4.9618 5.1708 5.1708 5.7633 5.7633 5.7861 5.7861 7.3954 7.3954 7.6297 7.6297 7.9142 7.9142 8.1453 8.1453 8.1525 8.1525 10.6981 10.6981 11.2399 11.2399 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 ( 5944 PWs) bands (ev): -58.2529 -58.2529 -32.6862 -32.6862 -31.8619 -31.8619 -31.8617 -31.8617 -7.3756 -7.3755 -6.4369 -6.4351 -6.4183 -6.4167 -6.3308 -6.3301 0.6028 0.6061 0.6448 0.6466 1.3818 1.3823 1.7320 1.7406 1.9890 2.0116 2.0441 2.0446 2.3669 2.3689 2.4122 2.4398 2.5182 2.5496 2.9067 2.9188 2.9553 2.9720 3.1977 3.2036 3.5612 3.5636 3.7563 3.7742 3.7819 3.8529 3.8706 3.9152 3.9635 4.0204 4.0528 4.0637 4.1411 4.1446 4.2927 4.3050 4.5086 4.6062 4.6735 4.6906 4.9052 4.9143 5.0987 5.1469 5.2845 5.2959 5.6661 5.6723 5.8178 5.8231 7.5375 7.5476 7.5655 7.5706 7.8957 7.9091 8.1115 8.1116 8.2646 8.2681 10.0612 10.0635 11.5095 11.5107 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 ( 5950 PWs) bands (ev): -58.2529 -58.2529 -32.6864 -32.6864 -31.8622 -31.8622 -31.8617 -31.8617 -7.1863 -7.1859 -6.6504 -6.6502 -6.4039 -6.4031 -6.3456 -6.3451 0.7573 0.7628 0.9402 0.9418 1.4238 1.4287 1.6326 1.6359 2.0333 2.0552 2.0592 2.0613 2.1230 2.1379 2.3387 2.3484 2.4635 2.4878 2.5002 2.5251 2.9845 2.9984 3.0735 3.0834 3.5883 3.5941 3.7445 3.7832 3.8485 3.8667 3.9269 3.9935 3.9993 4.0262 4.0617 4.1286 4.1952 4.2517 4.3485 4.3880 4.4006 4.4749 4.6053 4.6214 4.9042 4.9162 5.0194 5.0450 5.2543 5.3003 5.6252 5.6581 5.7922 5.8027 7.4950 7.5103 7.6577 7.6647 7.9445 7.9534 8.0903 8.0962 8.2523 8.2608 10.8846 10.8856 11.5915 11.6073 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 ( 5954 PWs) bands (ev): -58.2529 -58.2529 -32.6865 -32.6865 -31.8623 -31.8623 -31.8619 -31.8619 -7.0135 -7.0129 -6.6017 -6.6007 -6.5820 -6.5802 -6.3974 -6.3971 0.9362 0.9414 0.9999 1.0006 1.2510 1.2544 1.8271 1.8289 1.9653 1.9709 2.0333 2.0607 2.1572 2.1594 2.1987 2.1990 2.4294 2.4438 2.4948 2.5046 2.7528 2.7678 2.8464 2.8628 3.6306 3.6392 3.7919 3.8395 3.8421 3.8717 3.9568 3.9835 4.0468 4.0509 4.0936 4.1432 4.1861 4.2829 4.3950 4.4173 4.5410 4.5721 4.6334 4.6689 4.7785 4.7858 4.8012 4.8354 5.4217 5.4570 5.4711 5.4726 6.0375 6.0454 7.5769 7.5873 7.8127 7.8245 7.8481 7.8500 8.2344 8.2477 8.3407 8.3448 11.2568 11.2585 11.8542 11.8573 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 ( 5926 PWs) bands (ev): -58.2529 -58.2529 -32.6863 -32.6863 -31.8619 -31.8619 -31.8619 -31.8619 -7.2979 -7.2979 -6.4346 -6.4346 -6.4327 -6.4287 -6.4044 -6.4044 0.6954 0.6964 0.6964 0.7020 1.4276 1.4276 1.6574 1.6574 2.0070 2.0367 2.0450 2.0450 2.3382 2.3382 2.3496 2.3497 2.4577 2.4577 2.8683 2.8683 2.9597 2.9807 2.9807 2.9885 3.7044 3.7044 3.7623 3.7683 3.7971 3.8214 3.8214 3.9532 3.9532 3.9592 4.0614 4.0614 4.2283 4.2315 4.2315 4.2887 4.5879 4.6068 4.6068 4.6971 4.8651 4.8651 5.0277 5.0277 5.3403 5.3403 5.7455 5.7682 5.8046 5.8046 7.6165 7.6171 7.6171 7.6197 7.8435 7.8435 8.2465 8.2465 8.2556 8.2563 10.1619 10.1619 11.6510 11.6539 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 ( 5947 PWs) bands (ev): -58.2529 -58.2529 -32.6865 -32.6865 -31.8622 -31.8622 -31.8619 -31.8619 -7.1176 -7.1172 -6.6299 -6.6296 -6.4284 -6.4263 -6.4067 -6.4056 0.7929 0.7998 0.9315 0.9344 1.3254 1.3273 1.6543 1.6584 2.0201 2.0393 2.0747 2.0763 2.1513 2.1595 2.3292 2.3346 2.4010 2.4175 2.5246 2.5301 2.9289 2.9321 2.9749 2.9765 3.6155 3.6309 3.7798 3.8039 3.8491 3.8916 3.9371 3.9664 4.0002 4.0120 4.0528 4.0615 4.2685 4.3130 4.3349 4.3775 4.4648 4.4830 4.5751 4.5861 4.8163 4.8175 4.8883 4.9772 5.4954 5.5269 5.7494 5.7616 5.7914 5.8090 7.6173 7.6325 7.6599 7.6660 7.9686 7.9799 8.2393 8.2399 8.2580 8.2637 10.7132 10.7165 11.7056 11.7091 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 ( 5955 PWs) bands (ev): -58.2529 -58.2529 -32.6866 -32.6866 -31.8623 -31.8623 -31.8620 -31.8620 -6.9564 -6.9559 -6.5963 -6.5953 -6.5773 -6.5754 -6.4453 -6.4453 0.8825 0.8879 0.9316 0.9340 1.1266 1.1269 1.6966 1.6996 2.0557 2.0751 2.0779 2.0828 2.1971 2.2041 2.2094 2.2138 2.3814 2.3886 2.5692 2.5757 2.7700 2.7864 2.8465 2.8575 3.6608 3.6831 3.7998 3.8458 3.8517 3.8741 3.9584 3.9770 4.0277 4.0316 4.0583 4.0589 4.1847 4.2587 4.4030 4.4140 4.4758 4.5045 4.6077 4.6145 4.7034 4.7040 4.7752 4.7755 5.6995 5.7138 5.7540 5.7556 6.0827 6.0882 7.6209 7.6260 7.8374 7.8435 8.0347 8.0405 8.3270 8.3395 8.3845 8.3855 10.8439 10.8469 11.4411 11.4421 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 ( 5938 PWs) bands (ev): -58.2528 -58.2528 -32.6867 -32.6867 -31.8624 -31.8623 -31.8623 -31.8623 -6.8215 -6.8215 -6.5889 -6.5889 -6.5858 -6.5834 -6.5475 -6.5475 0.8249 0.8249 0.8282 0.8350 0.9222 0.9222 1.5638 1.5638 2.1303 2.1581 2.1592 2.1592 2.2573 2.2607 2.2607 2.2724 2.2988 2.2988 2.6836 2.6836 2.7828 2.7959 2.8108 2.8108 3.7126 3.7126 3.7960 3.8840 3.8840 3.9070 3.9368 3.9368 4.0145 4.0259 4.0321 4.0321 4.2746 4.3263 4.3263 4.3484 4.3760 4.3760 4.5676 4.5676 4.5882 4.6233 4.6233 4.6427 6.1271 6.1315 6.1468 6.1468 6.1954 6.1954 7.8157 7.8159 7.8159 7.8170 8.3184 8.3184 8.4505 8.4590 8.4590 8.4590 10.4823 10.4823 10.9081 10.9113 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 6.9510 ev ! total energy = -597.83991693 Ry Harris-Foulkes estimate = -597.83991689 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.69475550 Ry hartree contribution = 239.64414407 Ry xc contribution = -174.63867826 Ry ewald contribution = -295.15062724 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3S4.save init_run : 7.54s CPU 17.05s WALL ( 1 calls) electrons : 111.86s CPU 117.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 3.18s WALL ( 1 calls) potinit : 0.68s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 69.53s CPU 72.34s WALL ( 13 calls) sum_band : 21.89s CPU 22.32s WALL ( 13 calls) v_of_rho : 0.69s CPU 1.08s WALL ( 14 calls) v_h : 0.06s CPU 0.07s WALL ( 14 calls) v_xc : 0.63s CPU 0.89s WALL ( 14 calls) newd : 20.62s CPU 20.93s WALL ( 14 calls) mix_rho : 0.48s CPU 1.87s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.27s WALL ( 270 calls) cegterg : 65.72s CPU 68.33s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.97s WALL ( 130 calls) addusdens : 9.74s CPU 9.76s WALL ( 13 calls) Called by *egterg: h_psi : 33.29s CPU 34.46s WALL ( 453 calls) s_psi : 6.71s CPU 6.80s WALL ( 453 calls) g_psi : 0.06s CPU 0.06s WALL ( 313 calls) cdiaghg : 15.53s CPU 16.77s WALL ( 443 calls) cegterg:over : 4.96s CPU 4.89s WALL ( 313 calls) cegterg:upda : 1.11s CPU 1.19s WALL ( 313 calls) cegterg:last : 0.72s CPU 0.75s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 21.55s CPU 21.89s WALL ( 453 calls) h_psi:vnl : 11.70s CPU 12.50s WALL ( 453 calls) add_vuspsi : 5.05s CPU 5.20s WALL ( 453 calls) General routines calbec : 9.48s CPU 10.12s WALL ( 583 calls) fft : 1.90s CPU 3.08s WALL ( 418 calls) ffts : 0.08s CPU 0.09s WALL ( 108 calls) fftw : 23.00s CPU 23.39s WALL ( 125872 calls) interpolate : 0.51s CPU 0.53s WALL ( 108 calls) Parallel routines fft_scatter : 17.16s CPU 16.99s WALL ( 126398 calls) PWSCF : 2m12.63s CPU 2m54.15s WALL This run was terminated on: 20:49:51 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=