Program PWSCF v.5.1.1 starts on 1Nov2015 at 17:35:44 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 32 9 6103 978 147 Max 112 33 10 6108 995 152 Sum 5345 1581 437 293027 47401 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.1875 a.u. unit-cell volume = 1057.3153 (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)= 10.187513 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: 293027 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47401 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 ( 6105) G-vector shells 0.01 Mb ( 1142) 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 43.5 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 54.5 secs total energy = -597.58395184 Ry Harris-Foulkes estimate = -597.92911707 Ry estimated scf accuracy < 0.77253577 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 65.3 secs total energy = -597.70242169 Ry Harris-Foulkes estimate = -598.05703664 Ry estimated scf accuracy < 1.75395079 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.3 total cpu time spent up to now is 72.9 secs total energy = -597.82401538 Ry Harris-Foulkes estimate = -597.84139128 Ry estimated scf accuracy < 0.05801856 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 3.8 total cpu time spent up to now is 83.0 secs total energy = -597.83638752 Ry Harris-Foulkes estimate = -597.83980508 Ry estimated scf accuracy < 0.01999112 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 1.2 total cpu time spent up to now is 89.8 secs total energy = -597.83690143 Ry Harris-Foulkes estimate = -597.83792538 Ry estimated scf accuracy < 0.00541146 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 2.1 total cpu time spent up to now is 96.9 secs total energy = -597.83709409 Ry Harris-Foulkes estimate = -597.83842745 Ry estimated scf accuracy < 0.00726579 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 1.2 total cpu time spent up to now is 103.9 secs total energy = -597.83781772 Ry Harris-Foulkes estimate = -597.83795316 Ry estimated scf accuracy < 0.00048306 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 3.8 total cpu time spent up to now is 112.1 secs total energy = -597.83793382 Ry Harris-Foulkes estimate = -597.83796416 Ry estimated scf accuracy < 0.00032209 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.9 secs total energy = -597.83793261 Ry Harris-Foulkes estimate = -597.83794461 Ry estimated scf accuracy < 0.00006310 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 2.1 total cpu time spent up to now is 126.1 secs total energy = -597.83794166 Ry Harris-Foulkes estimate = -597.83794203 Ry estimated scf accuracy < 0.00000825 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 134.2 secs total energy = -597.83794123 Ry Harris-Foulkes estimate = -597.83794237 Ry estimated scf accuracy < 0.00000512 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 141.3 secs total energy = -597.83794195 Ry Harris-Foulkes estimate = -597.83794217 Ry estimated scf accuracy < 0.00000102 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.2 total cpu time spent up to now is 148.5 secs total energy = -597.83794210 Ry Harris-Foulkes estimate = -597.83794209 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.9 total cpu time spent up to now is 160.3 secs total energy = -597.83794213 Ry Harris-Foulkes estimate = -597.83794212 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 167.9 secs total energy = -597.83794213 Ry Harris-Foulkes estimate = -597.83794213 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 1.2 total cpu time spent up to now is 174.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.2077 -58.2077 -32.6510 -32.6510 -31.8277 -31.8277 -31.8277 -31.8277 -7.5830 -7.5830 -6.3512 -6.3512 -6.3456 -6.3456 -6.3456 -6.3456 0.3561 0.3561 0.3561 0.3561 1.1772 1.1772 1.9188 1.9188 1.9188 1.9188 1.9520 1.9520 2.5457 2.5457 2.5867 2.5867 2.5867 2.5867 3.2971 3.2971 3.2971 3.2971 3.3002 3.3002 3.3843 3.3843 3.3843 3.3843 3.8350 3.8350 3.9517 3.9517 3.9517 3.9517 4.0985 4.0985 4.0985 4.0985 4.1710 4.1710 4.7472 4.7472 4.8416 4.8416 4.8416 4.8416 4.9922 4.9922 5.6760 5.6760 5.6760 5.6760 5.7582 5.7582 7.5283 7.5283 7.5283 7.5283 8.2230 8.2230 8.2574 8.2574 8.2574 8.2574 9.0284 9.0284 11.4228 11.4242 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 ( 5927 PWs) bands (ev): -58.2076 -58.2076 -32.6511 -32.6511 -31.8279 -31.8279 -31.8277 -31.8277 -7.4986 -7.4986 -6.4587 -6.4587 -6.3474 -6.3474 -6.3443 -6.3443 0.4417 0.4417 0.5037 0.5037 1.2855 1.2855 1.7844 1.7844 1.9557 1.9557 1.9778 1.9778 2.4043 2.4043 2.5274 2.5274 2.5544 2.5544 2.9048 2.9048 3.2644 3.2644 3.2651 3.2651 3.4259 3.4259 3.6819 3.6819 3.8216 3.8216 3.9168 3.9168 3.9965 3.9965 4.0210 4.0210 4.1498 4.1498 4.2069 4.2069 4.6884 4.6884 4.7347 4.7347 4.8851 4.8851 4.9690 4.9690 5.4890 5.4890 5.7205 5.7205 5.7601 5.7601 7.5223 7.5223 7.5852 7.5852 8.0316 8.0316 8.2416 8.2416 8.2590 8.2590 9.7215 9.7215 11.2689 11.2689 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): -58.2076 -58.2076 -32.6513 -32.6513 -31.8282 -31.8282 -31.8277 -31.8277 -7.3054 -7.3054 -6.6946 -6.6946 -6.3440 -6.3440 -6.3426 -6.3426 0.6132 0.6132 0.8654 0.8654 1.4247 1.4247 1.5731 1.5731 2.0265 2.0265 2.0461 2.0461 2.1117 2.1117 2.4035 2.4035 2.4702 2.4702 2.4920 2.4920 3.2112 3.2112 3.2127 3.2127 3.4912 3.4912 3.7586 3.7586 3.8822 3.8822 3.9320 3.9320 3.9918 3.9918 4.0759 4.0759 4.1626 4.1626 4.2456 4.2456 4.5729 4.5729 4.6035 4.6035 4.9446 4.9446 4.9748 4.9748 5.1642 5.1642 5.7702 5.7702 5.7910 5.7910 7.4435 7.4435 7.6645 7.6645 7.9935 7.9935 8.2288 8.2288 8.2361 8.2361 10.7164 10.7164 11.2329 11.2329 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 ( 5924 PWs) bands (ev): -58.2076 -58.2076 -32.6512 -32.6512 -31.8280 -31.8280 -31.8278 -31.8278 -7.4176 -7.4175 -6.4585 -6.4567 -6.4395 -6.4378 -6.3520 -6.3514 0.5466 0.5498 0.5919 0.5935 1.3763 1.3770 1.6892 1.6978 1.9430 1.9643 1.9991 1.9994 2.3478 2.3497 2.3894 2.4162 2.4916 2.5228 2.9065 2.9195 2.9465 2.9632 3.1953 3.2012 3.5654 3.5667 3.7622 3.7747 3.7888 3.8470 3.8693 3.9158 3.9615 4.0138 4.0503 4.0605 4.1351 4.1360 4.2826 4.2970 4.5048 4.6043 4.6711 4.6893 4.9300 4.9418 5.1151 5.1637 5.2700 5.2811 5.6616 5.6673 5.8115 5.8154 7.5784 7.5871 7.6103 7.6154 7.9704 7.9824 8.1968 8.1971 8.3510 8.3544 10.0870 10.0896 11.5252 11.5272 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 ( 5930 PWs) bands (ev): -58.2076 -58.2076 -32.6513 -32.6513 -31.8283 -31.8283 -31.8278 -31.8278 -7.2316 -7.2312 -6.6687 -6.6686 -6.4263 -6.4256 -6.3659 -6.3654 0.6963 0.7016 0.8883 0.8899 1.3811 1.3857 1.6232 1.6262 1.9904 2.0142 2.0213 2.0238 2.1035 2.1188 2.3217 2.3335 2.4344 2.4588 2.4907 2.5144 2.9786 2.9925 3.0674 3.0776 3.5906 3.5974 3.7442 3.7834 3.8487 3.8679 3.9252 3.9985 4.0065 4.0316 4.0656 4.1240 4.1873 4.2467 4.3376 4.3739 4.3850 4.4662 4.5922 4.6094 4.9144 4.9323 5.0225 5.0371 5.2689 5.3131 5.6341 5.6661 5.8077 5.8179 7.5420 7.5565 7.7017 7.7080 8.0228 8.0313 8.1727 8.1780 8.3362 8.3439 10.8989 10.9001 11.5765 11.5920 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): -58.2076 -58.2076 -32.6515 -32.6515 -31.8285 -31.8285 -31.8280 -31.8280 -7.0601 -7.0595 -6.6234 -6.6224 -6.6043 -6.6024 -6.4140 -6.4138 0.8831 0.8881 0.9499 0.9505 1.2108 1.2139 1.8102 1.8118 1.9414 1.9467 1.9912 2.0156 2.1336 2.1342 2.1704 2.1707 2.3963 2.4106 2.5023 2.5132 2.7374 2.7523 2.8362 2.8533 3.6284 3.6350 3.7887 3.8381 3.8424 3.8712 3.9537 3.9809 4.0435 4.0546 4.1004 4.1571 4.1922 4.2777 4.3837 4.4083 4.5177 4.5494 4.6163 4.6486 4.7677 4.8054 4.8198 4.8288 5.4352 5.4711 5.4835 5.4869 6.0754 6.0829 7.6165 7.6262 7.8800 7.8943 7.9139 7.9184 8.3159 8.3285 8.4244 8.4284 11.2601 11.2614 11.8524 11.8551 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): -58.2076 -58.2076 -32.6513 -32.6513 -31.8280 -31.8280 -31.8280 -31.8280 -7.3401 -7.3401 -6.4564 -6.4564 -6.4542 -6.4502 -6.4254 -6.4254 0.6418 0.6424 0.6424 0.6480 1.4167 1.4167 1.6230 1.6230 1.9625 1.9910 1.9987 1.9987 2.3169 2.3169 2.3286 2.3292 2.4296 2.4296 2.8704 2.8704 2.9513 2.9724 2.9724 2.9812 3.7108 3.7108 3.7662 3.7714 3.7997 3.8192 3.8192 3.9509 3.9509 3.9602 4.0596 4.0596 4.2103 4.2193 4.2193 4.2734 4.5842 4.6016 4.6016 4.6937 4.8850 4.8850 5.0222 5.0222 5.3597 5.3597 5.7461 5.7668 5.8041 5.8041 7.6614 7.6628 7.6628 7.6648 7.9197 7.9197 8.3305 8.3305 8.3408 8.3410 10.1815 10.1815 11.6767 11.6799 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 ( 5935 PWs) bands (ev): -58.2076 -58.2076 -32.6514 -32.6514 -31.8283 -31.8283 -31.8280 -31.8280 -7.1623 -7.1619 -6.6492 -6.6490 -6.4502 -6.4481 -6.4280 -6.4269 0.7369 0.7435 0.8826 0.8854 1.2878 1.2896 1.6464 1.6504 1.9782 1.9966 2.0406 2.0427 2.1223 2.1346 2.3071 2.3110 2.3715 2.3873 2.5188 2.5250 2.9199 2.9239 2.9691 2.9692 3.6164 3.6337 3.7827 3.8047 3.8489 3.8942 3.9423 3.9655 3.9998 4.0128 4.0505 4.0635 4.2493 4.2918 4.3165 4.3583 4.4545 4.4747 4.5678 4.5798 4.8102 4.8369 4.8994 4.9637 5.5154 5.5470 5.7697 5.7788 5.8068 5.8256 7.6697 7.6847 7.7077 7.7131 8.0478 8.0586 8.3225 8.3230 8.3378 8.3429 10.7247 10.7284 11.7181 11.7215 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): -58.2076 -58.2076 -32.6516 -32.6516 -31.8285 -31.8285 -31.8282 -31.8282 -7.0015 -7.0010 -6.6180 -6.6171 -6.5996 -6.5977 -6.4642 -6.4642 0.8366 0.8418 0.8880 0.8903 1.0908 1.0913 1.6936 1.6964 2.0157 2.0379 2.0427 2.0430 2.1670 2.1729 2.1792 2.1836 2.3478 2.3553 2.5676 2.5744 2.7566 2.7725 2.8372 2.8484 3.6570 3.6807 3.8012 3.8441 3.8505 3.8734 3.9585 3.9764 4.0319 4.0359 4.0588 4.0621 4.1679 4.2409 4.3818 4.3928 4.4609 4.4916 4.5929 4.6039 4.6949 4.6957 4.7739 4.7789 5.7235 5.7369 5.7774 5.7788 6.1198 6.1250 7.6739 7.6790 7.8974 7.9037 8.1101 8.1152 8.4076 8.4192 8.4671 8.4683 10.8544 10.8578 11.4549 11.4562 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 ( 5932 PWs) bands (ev): -58.2076 -58.2076 -32.6517 -32.6517 -31.8285 -31.8285 -31.8285 -31.8285 -6.8638 -6.8638 -6.6110 -6.6110 -6.6075 -6.6051 -6.5709 -6.5709 0.7894 0.7894 0.7933 0.8000 0.8909 0.8909 1.5727 1.5727 2.0910 2.1173 2.1185 2.1185 2.2200 2.2244 2.2244 2.2348 2.2643 2.2643 2.6749 2.6749 2.7731 2.7862 2.7994 2.7994 3.7116 3.7116 3.7878 3.8830 3.8830 3.9037 3.9319 3.9319 4.0175 4.0238 4.0319 4.0319 4.2487 4.3107 4.3107 4.3227 4.3613 4.3613 4.5620 4.5721 4.5721 4.6058 4.6058 4.6180 6.1627 6.1664 6.1815 6.1815 6.2302 6.2302 7.8802 7.8802 7.8803 7.8807 8.3988 8.3988 8.5306 8.5383 8.5383 8.5385 10.5007 10.5007 10.9336 10.9358 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 6.9522 ev ! total energy = -597.83794214 Ry Harris-Foulkes estimate = -597.83794213 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -371.29988412 Ry hartree contribution = 241.46548754 Ry xc contribution = -174.69799313 Ry ewald contribution = -293.30555243 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCu3S4.save init_run : 7.57s CPU 14.73s WALL ( 1 calls) electrons : 126.82s CPU 131.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 3.01s WALL ( 1 calls) potinit : 0.44s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 80.54s CPU 82.71s WALL ( 16 calls) sum_band : 23.34s CPU 23.91s WALL ( 16 calls) v_of_rho : 0.67s CPU 1.45s WALL ( 17 calls) v_h : 0.05s CPU 0.06s WALL ( 17 calls) v_xc : 0.62s CPU 1.02s WALL ( 17 calls) newd : 23.03s CPU 23.22s WALL ( 17 calls) mix_rho : 0.47s CPU 1.46s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.25s WALL ( 330 calls) cegterg : 76.28s CPU 78.31s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.10s WALL ( 160 calls) addusdens : 10.03s CPU 10.04s WALL ( 16 calls) Called by *egterg: h_psi : 38.04s CPU 38.97s WALL ( 563 calls) s_psi : 7.65s CPU 7.76s WALL ( 563 calls) g_psi : 0.07s CPU 0.07s WALL ( 393 calls) cdiaghg : 19.18s CPU 19.57s WALL ( 553 calls) cegterg:over : 5.59s CPU 5.51s WALL ( 393 calls) cegterg:upda : 1.30s CPU 1.41s WALL ( 393 calls) cegterg:last : 0.82s CPU 0.86s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 24.23s CPU 24.54s WALL ( 563 calls) h_psi:vnl : 13.76s CPU 14.34s WALL ( 563 calls) add_vuspsi : 5.74s CPU 5.95s WALL ( 563 calls) General routines calbec : 11.19s CPU 11.55s WALL ( 723 calls) fft : 1.06s CPU 2.08s WALL ( 511 calls) ffts : 0.07s CPU 0.07s WALL ( 132 calls) fftw : 25.18s CPU 26.19s WALL ( 154252 calls) interpolate : 0.30s CPU 0.32s WALL ( 132 calls) Parallel routines fft_scatter : 17.94s CPU 17.85s WALL ( 154895 calls) PWSCF : 2m23.33s CPU 3m 1.43s WALL This run was terminated on: 17:38:46 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=