Program PWSCF v.5.1.1 starts on 29Oct2015 at 23:56:46 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 112 33 9 6260 1003 147 Max 113 34 10 6267 1028 152 Sum 5417 1609 441 300707 48693 7153 bravais-lattice index = 14 lattice parameter (alat) = 10.2752 a.u. unit-cell volume = 1084.8517 (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)= 10.275196 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: 300707 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 48693 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 254, 84) NL pseudopotentials 0.53 Mb ( 127, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6267) G-vector shells 0.01 Mb ( 1148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 254, 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 44.6 secs per-process dynamical memory: 63.4 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 = 9.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -597.65268052 Ry Harris-Foulkes estimate = -597.94863652 Ry estimated scf accuracy < 0.66877910 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 70.5 secs total energy = -597.71849042 Ry Harris-Foulkes estimate = -598.02960762 Ry estimated scf accuracy < 1.57015936 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 78.1 secs total energy = -597.82864740 Ry Harris-Foulkes estimate = -597.84649354 Ry estimated scf accuracy < 0.06076815 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 4.0 total cpu time spent up to now is 88.0 secs total energy = -597.83898329 Ry Harris-Foulkes estimate = -597.84258035 Ry estimated scf accuracy < 0.01778229 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 96.6 secs total energy = -597.83902222 Ry Harris-Foulkes estimate = -597.84109838 Ry estimated scf accuracy < 0.00823374 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.9 total cpu time spent up to now is 105.3 secs total energy = -597.83954965 Ry Harris-Foulkes estimate = -597.84186162 Ry estimated scf accuracy < 0.01381813 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.3 total cpu time spent up to now is 112.2 secs total energy = -597.84078662 Ry Harris-Foulkes estimate = -597.84085587 Ry estimated scf accuracy < 0.00024918 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 3.7 total cpu time spent up to now is 121.1 secs total energy = -597.84084523 Ry Harris-Foulkes estimate = -597.84088594 Ry estimated scf accuracy < 0.00021533 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 1.4 total cpu time spent up to now is 128.5 secs total energy = -597.84087073 Ry Harris-Foulkes estimate = -597.84087152 Ry estimated scf accuracy < 0.00001248 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.5 total cpu time spent up to now is 140.8 secs total energy = -597.84087070 Ry Harris-Foulkes estimate = -597.84087191 Ry estimated scf accuracy < 0.00001147 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 148.2 secs total energy = -597.84087086 Ry Harris-Foulkes estimate = -597.84087112 Ry estimated scf accuracy < 0.00000237 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.3 total cpu time spent up to now is 155.0 secs total energy = -597.84087111 Ry Harris-Foulkes estimate = -597.84087108 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 167.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -58.5716 -58.5716 -33.0001 -33.0001 -32.1752 -32.1752 -32.1752 -32.1752 -7.7398 -7.7398 -6.5725 -6.5725 -6.5674 -6.5674 -6.5674 -6.5674 0.2157 0.2157 0.2157 0.2157 0.9871 0.9871 1.7563 1.7563 1.7563 1.7563 1.7895 1.7895 2.3543 2.3543 2.3953 2.3953 2.3953 2.3953 3.0397 3.0397 3.0397 3.0397 3.0439 3.0439 3.1895 3.1895 3.1895 3.1895 3.6190 3.6190 3.7373 3.7373 3.7373 3.7373 3.8772 3.8772 3.8772 3.8772 3.9497 3.9497 4.4912 4.4912 4.5920 4.5920 4.5920 4.5920 4.7188 4.7188 5.3984 5.3984 5.3984 5.3984 5.4809 5.4809 7.1717 7.1717 7.1717 7.1717 7.8499 7.8499 7.8820 7.8820 7.8820 7.8820 8.6243 8.6243 11.0524 11.0533 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 ( 6103 PWs) bands (ev): -58.5717 -58.5717 -33.0002 -33.0002 -32.1753 -32.1753 -32.1752 -32.1752 -7.6593 -7.6593 -6.6742 -6.6742 -6.5690 -6.5690 -6.5662 -6.5662 0.2991 0.2991 0.3602 0.3602 1.0935 1.0935 1.6210 1.6210 1.7910 1.7910 1.8131 1.8131 2.2177 2.2177 2.3379 2.3379 2.3647 2.3647 2.6783 2.6783 3.0093 3.0093 3.0100 3.0100 3.2278 3.2278 3.4582 3.4582 3.6063 3.6063 3.6998 3.6998 3.7812 3.7812 3.8039 3.8039 3.9280 3.9280 3.9806 3.9806 4.4404 4.4404 4.4904 4.4904 4.6312 4.6312 4.6942 4.6942 5.2118 5.2118 5.4373 5.4373 5.4776 5.4776 7.1657 7.1657 7.2238 7.2238 7.6666 7.6666 7.8658 7.8658 7.8822 7.8822 9.3059 9.3059 10.9229 10.9229 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 ( 6098 PWs) bands (ev): -58.5716 -58.5716 -33.0003 -33.0003 -32.1756 -32.1756 -32.1752 -32.1752 -7.4747 -7.4747 -6.8977 -6.8977 -6.5658 -6.5658 -6.5646 -6.5646 0.4658 0.4658 0.7174 0.7174 1.2653 1.2653 1.3694 1.3694 1.8578 1.8578 1.8774 1.8774 1.9337 1.9337 2.1908 2.1908 2.2817 2.2817 2.3061 2.3061 2.9589 2.9589 2.9600 2.9600 3.2885 3.2885 3.5489 3.5489 3.6717 3.6717 3.7109 3.7109 3.7635 3.7635 3.8547 3.8547 3.9411 3.9411 4.0168 4.0168 4.3347 4.3347 4.3658 4.3658 4.6874 4.6874 4.6994 4.6994 4.8870 4.8870 5.4804 5.4804 5.5025 5.5025 7.0905 7.0905 7.2970 7.2970 7.6304 7.6304 7.8523 7.8523 7.8593 7.8593 10.3000 10.3000 10.9014 10.9014 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 ( 6100 PWs) bands (ev): -58.5716 -58.5716 -33.0003 -33.0003 -32.1754 -32.1754 -32.1752 -32.1752 -7.5820 -7.5819 -6.6738 -6.6721 -6.6562 -6.6546 -6.5735 -6.5729 0.4011 0.4045 0.4460 0.4479 1.1832 1.1837 1.5236 1.5314 1.7785 1.7996 1.8322 1.8322 2.1617 2.1635 2.2038 2.2306 2.3043 2.3352 2.6742 2.6854 2.7225 2.7391 2.9461 2.9513 3.3543 3.3546 3.5393 3.5604 3.5606 3.6273 3.6469 3.7042 3.7464 3.7974 3.8292 3.8423 3.9112 3.9120 4.0549 4.0675 4.2664 4.3641 4.4290 4.4450 4.6542 4.6639 4.8507 4.8987 4.9974 5.0093 5.3801 5.3869 5.5235 5.5276 7.2172 7.2258 7.2491 7.2542 7.6079 7.6198 7.8245 7.8248 7.9678 7.9709 9.6706 9.6728 11.1784 11.1802 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 ( 6095 PWs) bands (ev): -58.5716 -58.5716 -33.0004 -33.0004 -32.1756 -32.1756 -32.1753 -32.1753 -7.4046 -7.4043 -6.8732 -6.8730 -6.6436 -6.6429 -6.5867 -6.5862 0.5462 0.5516 0.7380 0.7397 1.2177 1.2224 1.4209 1.4248 1.8218 1.8446 1.8472 1.8494 1.9274 1.9426 2.1316 2.1416 2.2503 2.2734 2.2852 2.3093 2.7473 2.7604 2.8280 2.8376 3.3811 3.3878 3.5316 3.5684 3.6337 3.6552 3.7115 3.7714 3.7735 3.8092 3.8403 3.8991 3.9573 4.0160 4.1054 4.1420 4.1533 4.2320 4.3527 4.3715 4.6419 4.6559 4.7485 4.7708 4.9995 5.0436 5.3503 5.3826 5.5151 5.5261 7.1841 7.1983 7.3332 7.3393 7.6585 7.6674 7.8007 7.8055 7.9519 7.9594 10.4835 10.4844 11.2457 11.2613 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 ( 6088 PWs) bands (ev): -58.5716 -58.5716 -33.0005 -33.0005 -32.1758 -32.1758 -32.1754 -32.1754 -7.2418 -7.2413 -6.8298 -6.8289 -6.8120 -6.8102 -6.6326 -6.6323 0.7263 0.7318 0.7957 0.7965 1.0456 1.0484 1.6082 1.6113 1.7610 1.7659 1.8219 1.8461 1.9557 1.9564 1.9895 1.9896 2.2175 2.2318 2.2892 2.3003 2.5210 2.5358 2.6123 2.6285 3.4233 3.4291 3.5747 3.6235 3.6266 3.6581 3.7333 3.7673 3.8106 3.8298 3.8706 3.9190 3.9564 4.0472 4.1459 4.1700 4.2799 4.3128 4.3745 4.4100 4.5180 4.5295 4.5524 4.5682 5.1580 5.1949 5.2064 5.2096 5.7675 5.7743 7.2523 7.2617 7.5076 7.5207 7.5581 7.5614 7.9331 7.9451 8.0343 8.0381 10.8679 10.8696 11.4646 11.4677 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 ( 6088 PWs) bands (ev): -58.5716 -58.5716 -33.0004 -33.0004 -32.1754 -32.1754 -32.1754 -32.1754 -7.5083 -7.5083 -6.6718 -6.6718 -6.6698 -6.6661 -6.6431 -6.6431 0.4936 0.4946 0.4946 0.5004 1.2278 1.2278 1.4489 1.4489 1.7961 1.8240 1.8318 1.8318 2.1328 2.1328 2.1440 2.1445 2.2463 2.2463 2.6321 2.6321 2.7266 2.7471 2.7471 2.7549 3.4877 3.4877 3.5479 3.5492 3.5791 3.6045 3.6045 3.7351 3.7351 3.7477 3.8389 3.8389 3.9845 3.9916 3.9916 4.0469 4.3425 4.3580 4.3580 4.4504 4.6124 4.6124 4.7560 4.7560 5.0857 5.0857 5.4584 5.4800 5.5175 5.5175 7.2957 7.2971 7.2971 7.2991 7.5621 7.5621 7.9496 7.9496 7.9583 7.9590 9.7791 9.7791 11.3237 11.3257 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 ( 6093 PWs) bands (ev): -58.5716 -58.5716 -33.0005 -33.0005 -32.1757 -32.1757 -32.1754 -32.1754 -7.3390 -7.3386 -6.8547 -6.8544 -6.6661 -6.6641 -6.6456 -6.6445 0.5846 0.5914 0.7300 0.7330 1.1226 1.1243 1.4434 1.4478 1.8082 1.8255 1.8673 1.8681 1.9485 1.9598 2.1217 2.1259 2.1909 2.2071 2.3063 2.3127 2.6908 2.6945 2.7405 2.7411 3.4107 3.4250 3.5655 3.5905 3.6323 3.6748 3.7181 3.7458 3.7766 3.7949 3.8302 3.8409 4.0183 4.0613 4.0845 4.1268 4.2139 4.2348 4.3266 4.3390 4.5532 4.5639 4.6251 4.7045 5.2356 5.2665 5.4776 5.4872 5.5162 5.5346 7.3048 7.3192 7.3383 7.3435 7.6826 7.6933 7.9402 7.9413 7.9557 7.9605 10.3287 10.3316 11.3474 11.3503 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 ( 6104 PWs) bands (ev): -58.5716 -58.5716 -33.0006 -33.0006 -32.1758 -32.1758 -32.1755 -32.1755 -7.1865 -7.1861 -6.8249 -6.8240 -6.8077 -6.8059 -6.6801 -6.6801 0.6795 0.6850 0.7319 0.7344 0.9268 0.9274 1.4863 1.4893 1.8449 1.8649 1.8676 1.8691 1.9913 1.9965 2.0026 2.0073 2.1703 2.1778 2.3526 2.3596 2.5400 2.5560 2.6153 2.6262 3.4515 3.4733 3.5849 3.6291 3.6335 3.6584 3.7413 3.7534 3.8107 3.8147 3.8338 3.8389 3.9415 4.0146 4.1432 4.1544 4.2206 4.2517 4.3462 4.3577 4.4463 4.4466 4.5126 4.5164 5.4327 5.4466 5.4865 5.4885 5.8105 5.8151 7.3077 7.3127 7.5184 7.5244 7.7440 7.7486 8.0203 8.0316 8.0761 8.0771 10.4641 10.4670 11.0573 11.0583 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 ( 6067 PWs) bands (ev): -58.5716 -58.5716 -33.0007 -33.0007 -32.1758 -32.1758 -32.1758 -32.1758 -7.0568 -7.0568 -6.8184 -6.8184 -6.8152 -6.8130 -6.7811 -6.7811 0.6316 0.6316 0.6351 0.6420 0.7299 0.7299 1.3625 1.3625 1.9189 1.9448 1.9450 1.9450 2.0444 2.0504 2.0504 2.0587 2.0904 2.0904 2.4598 2.4598 2.5558 2.5691 2.5816 2.5816 3.4992 3.4992 3.5794 3.6657 3.6657 3.6937 3.7157 3.7157 3.7975 3.8064 3.8147 3.8147 4.0146 4.0739 4.0739 4.0883 4.1264 4.1264 4.3190 4.3190 4.3246 4.3623 4.3623 4.3809 5.8505 5.8542 5.8692 5.8692 5.9179 5.9179 7.5016 7.5016 7.5016 7.5021 8.0157 8.0157 8.1375 8.1454 8.1458 8.1458 10.1150 10.1150 10.5347 10.5365 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 6.5664 ev ! total energy = -597.84087116 Ry Harris-Foulkes estimate = -597.84087113 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -374.12992279 Ry hartree contribution = 242.20711037 Ry xc contribution = -174.58378633 Ry ewald contribution = -291.33427241 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3S4.save init_run : 7.94s CPU 19.04s WALL ( 1 calls) electrons : 120.03s CPU 123.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 3.52s WALL ( 1 calls) potinit : 0.46s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 74.30s CPU 75.41s WALL ( 14 calls) sum_band : 23.52s CPU 23.98s WALL ( 14 calls) v_of_rho : 0.50s CPU 1.17s WALL ( 14 calls) v_h : 0.06s CPU 0.08s WALL ( 14 calls) v_xc : 0.43s CPU 0.98s WALL ( 14 calls) newd : 22.28s CPU 22.72s WALL ( 14 calls) mix_rho : 0.39s CPU 1.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.19s WALL ( 290 calls) cegterg : 70.02s CPU 70.99s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.88s WALL ( 140 calls) addusdens : 9.59s CPU 9.65s WALL ( 14 calls) Called by *egterg: h_psi : 34.93s CPU 36.06s WALL ( 481 calls) s_psi : 6.69s CPU 6.72s WALL ( 481 calls) g_psi : 0.07s CPU 0.09s WALL ( 331 calls) cdiaghg : 17.03s CPU 16.99s WALL ( 461 calls) cegterg:over : 5.53s CPU 5.49s WALL ( 331 calls) cegterg:upda : 1.15s CPU 1.22s WALL ( 331 calls) cegterg:last : 0.69s CPU 0.72s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 23.03s CPU 23.31s WALL ( 481 calls) h_psi:vnl : 11.83s CPU 12.66s WALL ( 481 calls) add_vuspsi : 5.01s CPU 5.14s WALL ( 481 calls) General routines calbec : 9.56s CPU 10.22s WALL ( 621 calls) fft : 1.69s CPU 2.64s WALL ( 428 calls) ffts : 0.09s CPU 0.07s WALL ( 112 calls) fftw : 26.66s CPU 26.71s WALL ( 137220 calls) interpolate : 0.49s CPU 0.52s WALL ( 112 calls) Parallel routines fft_scatter : 20.24s CPU 20.00s WALL ( 137760 calls) PWSCF : 2m15.80s CPU 2m53.80s WALL This run was terminated on: 23:59:39 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=