Program PWSCF v.5.1.1 starts on 1Nov2015 at 18: 8:27 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 6099 980 147 Max 112 33 10 6104 997 152 Sum 5345 1581 437 292835 47401 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.1856 a.u. unit-cell volume = 1056.7270 (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)= 10.185623 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: 292835 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 ( 266, 84) NL pseudopotentials 0.55 Mb ( 133, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6101) G-vector shells 0.01 Mb ( 1148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 266, 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 47.4 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.3 secs total energy = -597.67574083 Ry Harris-Foulkes estimate = -597.90091811 Ry estimated scf accuracy < 0.51952097 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 2.1 total cpu time spent up to now is 73.3 secs total energy = -597.69826423 Ry Harris-Foulkes estimate = -597.95693584 Ry estimated scf accuracy < 1.39167173 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 2.6 total cpu time spent up to now is 82.5 secs total energy = -597.79625873 Ry Harris-Foulkes estimate = -597.82328982 Ry estimated scf accuracy < 0.11612693 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.3 total cpu time spent up to now is 90.3 secs total energy = -597.80732919 Ry Harris-Foulkes estimate = -597.81362580 Ry estimated scf accuracy < 0.02861054 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-05, avg # of iterations = 5.0 total cpu time spent up to now is 99.6 secs total energy = -597.80985590 Ry Harris-Foulkes estimate = -597.81296752 Ry estimated scf accuracy < 0.01656290 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 1.2 total cpu time spent up to now is 106.4 secs total energy = -597.81146929 Ry Harris-Foulkes estimate = -597.81210591 Ry estimated scf accuracy < 0.00501431 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.16E-06, avg # of iterations = 2.1 total cpu time spent up to now is 113.5 secs total energy = -597.81191850 Ry Harris-Foulkes estimate = -597.81206349 Ry estimated scf accuracy < 0.00067138 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 5.6 total cpu time spent up to now is 122.9 secs total energy = -597.81198314 Ry Harris-Foulkes estimate = -597.81206736 Ry estimated scf accuracy < 0.00030068 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 1.6 total cpu time spent up to now is 129.8 secs total energy = -597.81202436 Ry Harris-Foulkes estimate = -597.81203348 Ry estimated scf accuracy < 0.00007444 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.6 total cpu time spent up to now is 137.9 secs total energy = -597.81203118 Ry Harris-Foulkes estimate = -597.81203095 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 4.0 total cpu time spent up to now is 150.8 secs total energy = -597.81203080 Ry Harris-Foulkes estimate = -597.81203250 Ry estimated scf accuracy < 0.00000482 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 4.3 total cpu time spent up to now is 165.0 secs total energy = -597.81203126 Ry Harris-Foulkes estimate = -597.81203274 Ry estimated scf accuracy < 0.00000283 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 176.9 secs total energy = -597.81203185 Ry Harris-Foulkes estimate = -597.81203184 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.7 total cpu time spent up to now is 185.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.3889 -58.3889 -32.7810 -32.7810 -31.9521 -31.9521 -31.9521 -31.9521 -7.2697 -7.2697 -6.1184 -6.1184 -6.1155 -6.1155 -6.1155 -6.1155 0.7395 0.7395 0.7395 0.7395 1.2442 1.2442 2.2717 2.2717 2.2717 2.2717 2.3181 2.3181 2.8004 2.8004 2.8403 2.8403 2.8403 2.8403 3.3205 3.3205 3.3255 3.3255 3.3255 3.3255 3.4583 3.4583 3.4583 3.4583 4.0297 4.0297 4.1171 4.1171 4.1171 4.1171 4.2059 4.2059 4.2059 4.2059 4.2670 4.2670 4.6826 4.6826 4.8481 4.8481 4.8481 4.8481 4.8547 4.8547 5.9352 5.9352 5.9352 5.9352 6.0109 6.0109 7.3776 7.3776 7.3776 7.3776 7.7596 7.7596 7.7903 7.7903 7.7903 7.7903 8.9437 8.9437 11.1781 11.1781 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): -58.3889 -58.3889 -32.7811 -32.7811 -31.9523 -31.9523 -31.9521 -31.9521 -7.1798 -7.1798 -6.2343 -6.2343 -6.1155 -6.1155 -6.1138 -6.1138 0.8463 0.8463 0.8868 0.8868 1.3686 1.3686 2.1343 2.1343 2.3019 2.3019 2.3330 2.3330 2.6332 2.6332 2.7834 2.7834 2.8110 2.8110 2.9943 2.9943 3.3151 3.3151 3.3217 3.3217 3.4870 3.4870 3.6825 3.6825 3.9417 3.9417 4.0569 4.0569 4.0815 4.0815 4.1837 4.1837 4.2460 4.2460 4.3479 4.3479 4.7040 4.7040 4.7949 4.7949 4.8384 4.8384 4.8853 4.8853 5.7143 5.7143 5.8891 5.8891 5.9320 5.9320 7.3273 7.3273 7.4447 7.4447 7.6250 7.6250 7.8008 7.8008 7.8172 7.8172 9.6173 9.6173 11.2221 11.2221 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 ( 5942 PWs) bands (ev): -58.3888 -58.3888 -32.7812 -32.7812 -31.9525 -31.9525 -31.9521 -31.9521 -6.9531 -6.9531 -6.5053 -6.5053 -6.1122 -6.1122 -6.1112 -6.1112 1.0800 1.0800 1.2549 1.2549 1.7073 1.7073 1.7642 1.7642 2.2687 2.2687 2.3574 2.3574 2.3845 2.3845 2.4682 2.4682 2.7284 2.7284 2.7597 2.7597 3.3057 3.3057 3.3125 3.3125 3.5297 3.5297 3.8358 3.8358 3.9345 3.9345 3.9722 3.9722 4.0253 4.0253 4.1591 4.1591 4.2342 4.2342 4.4009 4.4009 4.7396 4.7396 4.7738 4.7738 4.8988 4.8988 4.9367 4.9367 5.3265 5.3265 5.8158 5.8158 5.8474 5.8474 7.2126 7.2126 7.5272 7.5272 7.5813 7.5813 7.8114 7.8114 7.8180 7.8180 10.6856 10.6856 11.3486 11.3486 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): -58.3888 -58.3888 -32.7812 -32.7812 -31.9523 -31.9523 -31.9522 -31.9522 -7.0947 -7.0945 -6.2290 -6.2273 -6.2146 -6.2134 -6.1230 -6.1220 0.9541 0.9585 0.9795 0.9822 1.4723 1.4726 2.0205 2.0290 2.2931 2.3228 2.3440 2.3462 2.5511 2.5571 2.6239 2.6566 2.7540 2.7865 2.9732 2.9870 3.0789 3.0967 3.2810 3.2833 3.5883 3.6057 3.7703 3.7962 3.8502 3.9472 3.9560 3.9915 4.0578 4.1345 4.1591 4.1751 4.2786 4.2854 4.4544 4.4589 4.5870 4.6828 4.7290 4.7342 4.8326 4.8408 5.0849 5.1338 5.4543 5.4617 5.7787 5.7848 5.9479 5.9594 7.3848 7.4030 7.4122 7.4150 7.5966 7.6221 7.7617 7.7623 7.9119 7.9156 10.0126 10.0134 11.4670 11.4670 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): -58.3888 -58.3888 -32.7813 -32.7813 -31.9526 -31.9526 -31.9522 -31.9522 -6.8805 -6.8801 -6.4699 -6.4696 -6.1911 -6.1901 -6.1444 -6.1434 1.1404 1.1473 1.2726 1.2742 1.6922 1.6997 1.7716 1.7770 2.2297 2.2418 2.3243 2.3564 2.3593 2.3847 2.4501 2.4596 2.6764 2.6965 2.7195 2.7389 3.1026 3.1138 3.1936 3.2013 3.6282 3.6423 3.8092 3.8575 3.9148 3.9216 3.9892 3.9924 4.0214 4.0831 4.1523 4.2382 4.3088 4.3530 4.4928 4.5486 4.5723 4.6032 4.7374 4.7462 4.8561 4.8896 5.1289 5.1632 5.2761 5.3336 5.6621 5.6954 5.8126 5.8294 7.3155 7.3353 7.5091 7.5262 7.6257 7.6372 7.7500 7.7614 7.9153 7.9294 10.8816 10.8838 11.7535 11.7717 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): -58.3888 -58.3888 -32.7814 -32.7814 -31.9528 -31.9528 -31.9523 -31.9523 -6.6982 -6.6975 -6.3960 -6.3951 -6.3741 -6.3726 -6.2229 -6.2222 1.2594 1.2653 1.3269 1.3279 1.5128 1.5174 2.0095 2.0120 2.1298 2.1366 2.2898 2.3187 2.3960 2.4017 2.4415 2.4445 2.5332 2.5422 2.6949 2.7094 2.9202 2.9361 2.9969 3.0064 3.7111 3.7286 3.8595 3.9119 3.9142 3.9396 4.0230 4.0450 4.0821 4.0859 4.1190 4.1613 4.3065 4.4012 4.5293 4.5355 4.7075 4.7095 4.7252 4.7696 4.8179 4.8563 4.9513 4.9940 5.4481 5.4695 5.4909 5.5069 5.9185 5.9300 7.4462 7.4630 7.5078 7.5115 7.6313 7.6382 7.8968 7.9170 7.9967 8.0018 11.3143 11.3190 11.9284 11.9349 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): -58.3888 -58.3888 -32.7813 -32.7813 -31.9523 -31.9523 -31.9523 -31.9523 -7.0147 -7.0147 -6.2255 -6.2255 -6.2252 -6.2214 -6.2026 -6.2026 1.0342 1.0367 1.0367 1.0426 1.5300 1.5300 1.9164 1.9164 2.3035 2.3389 2.3499 2.3499 2.5378 2.5378 2.5415 2.5462 2.7020 2.7020 2.9256 2.9256 3.0852 3.1035 3.1035 3.1090 3.7261 3.7261 3.7771 3.7992 3.8743 3.9069 3.9069 4.0324 4.0500 4.0500 4.1468 4.1468 4.3949 4.3949 4.4271 4.4634 4.6643 4.6926 4.6926 4.7815 4.7840 4.7840 5.1715 5.1715 5.3186 5.3186 5.8395 5.8710 5.9011 5.9011 7.4527 7.4527 7.4614 7.4614 7.5234 7.5234 7.9098 7.9098 7.9120 7.9168 10.1419 10.1419 11.5625 11.5653 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): -58.3888 -58.3888 -32.7814 -32.7814 -31.9526 -31.9526 -31.9523 -31.9523 -6.8144 -6.8140 -6.4426 -6.4421 -6.2193 -6.2174 -6.2025 -6.2017 1.1461 1.1544 1.2466 1.2494 1.5619 1.5642 1.7814 1.7860 2.2675 2.2767 2.3062 2.3218 2.4120 2.4203 2.4871 2.4954 2.6427 2.6700 2.6753 2.6840 3.0627 3.0634 3.0913 3.1028 3.6712 3.6777 3.8370 3.8686 3.9142 3.9412 3.9591 4.0375 4.0670 4.0922 4.1367 4.1429 4.4608 4.4971 4.5108 4.5429 4.5841 4.6097 4.6651 4.6816 4.7920 4.8256 5.0351 5.1392 5.4635 5.4943 5.7396 5.7673 5.8073 5.8183 7.4214 7.4395 7.4848 7.4954 7.6388 7.6537 7.8944 7.8952 7.9523 7.9622 10.7308 10.7315 11.6365 11.6381 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 ( 5944 PWs) bands (ev): -58.3888 -58.3888 -32.7815 -32.7815 -31.9528 -31.9528 -31.9525 -31.9525 -6.6497 -6.6491 -6.3897 -6.3888 -6.3683 -6.3668 -6.2587 -6.2584 1.1706 1.1768 1.2181 1.2207 1.3591 1.3596 1.7872 1.7904 2.3050 2.3123 2.3346 2.3586 2.4467 2.4471 2.4629 2.4650 2.6412 2.6487 2.6701 2.6732 2.9265 2.9457 2.9874 2.9949 3.7426 3.7570 3.8631 3.9218 3.9283 3.9442 4.0222 4.0271 4.0834 4.0877 4.1152 4.1179 4.3506 4.4158 4.5487 4.5541 4.6438 4.6520 4.6885 4.7288 4.8333 4.8600 4.9280 4.9308 5.6641 5.6832 5.7199 5.7228 5.9682 5.9754 7.4134 7.4177 7.6177 7.6228 7.7342 7.7459 8.0048 8.0231 8.0487 8.0494 10.8670 10.8671 11.4383 11.4398 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): -58.3888 -58.3888 -32.7817 -32.7817 -31.9528 -31.9528 -31.9528 -31.9528 -6.5314 -6.5314 -6.3801 -6.3801 -6.3789 -6.3767 -6.3357 -6.3357 1.0628 1.0628 1.0637 1.0703 1.1355 1.1355 1.5852 1.5852 2.4024 2.4339 2.4339 2.4389 2.5265 2.5347 2.5347 2.5419 2.5687 2.5687 2.8138 2.8138 2.9187 2.9326 2.9556 2.9556 3.7864 3.7864 3.9044 3.9540 3.9540 3.9859 4.0308 4.0308 4.0686 4.1039 4.1039 4.1054 4.3887 4.3887 4.4989 4.5596 4.5596 4.5642 4.6656 4.6656 4.8174 4.8376 4.8376 4.8633 6.0261 6.0335 6.0508 6.0508 6.0988 6.0988 7.5638 7.5656 7.5656 7.5697 7.9894 7.9894 8.1343 8.1462 8.1468 8.1468 10.4701 10.4701 10.8571 10.8601 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 6.4638 ev ! total energy = -597.81203185 Ry Harris-Foulkes estimate = -597.81203185 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.59876614 Ry hartree contribution = 229.21340720 Ry xc contribution = -174.35294742 Ry ewald contribution = -306.07372549 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file VCu3S4.save init_run : 6.59s CPU 16.28s WALL ( 1 calls) electrons : 135.08s CPU 138.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 3.42s WALL ( 1 calls) potinit : 0.42s CPU 2.08s WALL ( 1 calls) Called by electrons: c_bands : 91.38s CPU 92.84s WALL ( 15 calls) sum_band : 23.19s CPU 23.66s WALL ( 15 calls) v_of_rho : 0.47s CPU 1.21s WALL ( 15 calls) v_h : 0.03s CPU 0.04s WALL ( 15 calls) v_xc : 0.43s CPU 1.03s WALL ( 15 calls) newd : 20.63s CPU 20.82s WALL ( 15 calls) mix_rho : 0.52s CPU 1.30s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.23s WALL ( 310 calls) cegterg : 86.53s CPU 87.85s WALL ( 150 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.01s WALL ( 150 calls) addusdens : 9.95s CPU 9.97s WALL ( 15 calls) Called by *egterg: h_psi : 41.49s CPU 42.68s WALL ( 602 calls) s_psi : 7.97s CPU 8.06s WALL ( 602 calls) g_psi : 0.08s CPU 0.09s WALL ( 442 calls) cdiaghg : 24.22s CPU 24.16s WALL ( 582 calls) cegterg:over : 6.34s CPU 6.25s WALL ( 442 calls) cegterg:upda : 1.65s CPU 1.76s WALL ( 442 calls) cegterg:last : 0.86s CPU 0.90s WALL ( 150 calls) Called by h_psi: h_psi:vloc : 27.61s CPU 27.95s WALL ( 602 calls) h_psi:vnl : 13.82s CPU 14.65s WALL ( 602 calls) add_vuspsi : 5.90s CPU 6.12s WALL ( 602 calls) General routines calbec : 10.87s CPU 11.42s WALL ( 752 calls) fft : 2.40s CPU 3.46s WALL ( 459 calls) ffts : 0.06s CPU 0.06s WALL ( 120 calls) fftw : 28.66s CPU 28.95s WALL ( 154848 calls) interpolate : 0.33s CPU 0.55s WALL ( 120 calls) Parallel routines fft_scatter : 22.05s CPU 21.95s WALL ( 155427 calls) PWSCF : 2m33.75s CPU 3m12.81s WALL This run was terminated on: 18:11:39 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=