Program PWSCF v.5.1.1 starts on 28Oct2015 at 22: 5: 9 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) = 10.1879 a.u. unit-cell volume = 1057.4329 (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)= 10.187891 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 54.2 secs total energy = -597.60439473 Ry Harris-Foulkes estimate = -597.92321969 Ry estimated scf accuracy < 0.71760026 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 64.6 secs total energy = -597.70794998 Ry Harris-Foulkes estimate = -598.04504014 Ry estimated scf accuracy < 1.69606337 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.3 total cpu time spent up to now is 72.2 secs total energy = -597.82737594 Ry Harris-Foulkes estimate = -597.84384813 Ry estimated scf accuracy < 0.05523760 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 4.0 total cpu time spent up to now is 82.5 secs total energy = -597.83817483 Ry Harris-Foulkes estimate = -597.84153017 Ry estimated scf accuracy < 0.01799861 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.7 total cpu time spent up to now is 89.8 secs total energy = -597.83863833 Ry Harris-Foulkes estimate = -597.83984311 Ry estimated scf accuracy < 0.00609115 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 1.5 total cpu time spent up to now is 96.8 secs total energy = -597.83889458 Ry Harris-Foulkes estimate = -597.84028901 Ry estimated scf accuracy < 0.00773471 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 1.3 total cpu time spent up to now is 103.6 secs total energy = -597.83966358 Ry Harris-Foulkes estimate = -597.83981763 Ry estimated scf accuracy < 0.00061898 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-07, avg # of iterations = 3.4 total cpu time spent up to now is 111.4 secs total energy = -597.83978082 Ry Harris-Foulkes estimate = -597.83980867 Ry estimated scf accuracy < 0.00026597 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.3 secs total energy = -597.83978697 Ry Harris-Foulkes estimate = -597.83979367 Ry estimated scf accuracy < 0.00003307 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 3.2 total cpu time spent up to now is 126.4 secs total energy = -597.83979485 Ry Harris-Foulkes estimate = -597.83979539 Ry estimated scf accuracy < 0.00001027 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 133.1 secs total energy = -597.83979439 Ry Harris-Foulkes estimate = -597.83979507 Ry estimated scf accuracy < 0.00000484 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.3 total cpu time spent up to now is 139.9 secs total energy = -597.83979483 Ry Harris-Foulkes estimate = -597.83979483 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.4 total cpu time spent up to now is 151.0 secs total energy = -597.83979488 Ry Harris-Foulkes estimate = -597.83979487 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 160.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.2388 -58.2388 -32.6724 -32.6724 -31.8480 -31.8480 -31.8480 -31.8480 -7.5352 -7.5352 -6.3201 -6.3201 -6.3150 -6.3150 -6.3150 -6.3150 0.4152 0.4152 0.4152 0.4152 1.1861 1.1861 1.9720 1.9720 1.9720 1.9720 2.0072 2.0072 2.5783 2.5783 2.6191 2.6191 2.6191 2.6191 3.3042 3.3042 3.3042 3.3042 3.3068 3.3068 3.3940 3.3940 3.3940 3.3940 3.8574 3.8574 3.9727 3.9727 3.9727 3.9727 4.1070 4.1070 4.1070 4.1070 4.1809 4.1809 4.7416 4.7416 4.8406 4.8406 4.8406 4.8406 4.9679 4.9679 5.7160 5.7160 5.7160 5.7160 5.7974 5.7974 7.5057 7.5057 7.5057 7.5057 8.1479 8.1479 8.1815 8.1815 8.1815 8.1815 9.0188 9.0188 11.3891 11.3896 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): -58.2387 -58.2387 -32.6725 -32.6725 -31.8482 -31.8482 -31.8480 -31.8480 -7.4501 -7.4501 -6.4288 -6.4288 -6.3164 -6.3164 -6.3137 -6.3137 0.5040 0.5040 0.5626 0.5626 1.2968 1.2968 1.8373 1.8373 2.0081 2.0081 2.0316 2.0316 2.4332 2.4332 2.5606 2.5606 2.5877 2.5877 2.9180 2.9180 3.2740 3.2740 3.2752 3.2752 3.4336 3.4336 3.6828 3.6828 3.8385 3.8385 3.9321 3.9321 4.0086 4.0086 4.0356 4.0356 4.1601 4.1601 4.2205 4.2205 4.6943 4.6943 4.7441 4.7441 4.8817 4.8817 4.9495 4.9495 5.5226 5.5226 5.7448 5.7448 5.7853 5.7853 7.4936 7.4936 7.5638 7.5638 7.9678 7.9678 8.1691 8.1691 8.1862 8.1862 9.7069 9.7069 11.2643 11.2643 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): -58.2387 -58.2387 -32.6726 -32.6726 -31.8485 -31.8485 -31.8480 -31.8480 -7.2524 -7.2524 -6.6691 -6.6691 -6.3131 -6.3131 -6.3119 -6.3119 0.6839 0.6839 0.9247 0.9247 1.4771 1.4771 1.5902 1.5902 2.0771 2.0771 2.0981 2.0981 2.1310 2.1310 2.4147 2.4147 2.5026 2.5026 2.5274 2.5274 3.2246 3.2246 3.2263 3.2263 3.4951 3.4951 3.7683 3.7683 3.8930 3.8930 3.9399 3.9399 3.9918 3.9918 4.0808 4.0808 4.1710 4.1710 4.2642 4.2642 4.5970 4.5970 4.6289 4.6289 4.9372 4.9372 4.9728 4.9728 5.1820 5.1820 5.7749 5.7749 5.7976 5.7976 7.4090 7.4090 7.6441 7.6441 7.9279 7.9279 8.1595 8.1595 8.1667 8.1667 10.7146 10.7146 11.2534 11.2534 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): -58.2387 -58.2387 -32.6726 -32.6726 -31.8483 -31.8483 -31.8481 -31.8481 -7.3685 -7.3683 -6.4280 -6.4261 -6.4093 -6.4076 -6.3216 -6.3209 0.6093 0.6126 0.6513 0.6531 1.3897 1.3902 1.7392 1.7478 1.9962 2.0188 2.0514 2.0518 2.3746 2.3766 2.4199 2.4475 2.5261 2.5575 2.9160 2.9282 2.9644 2.9811 3.2077 3.2137 3.5697 3.5721 3.7652 3.7828 3.7910 3.8619 3.8796 3.9237 3.9722 4.0292 4.0617 4.0725 4.1502 4.1537 4.3020 4.3144 4.5182 4.6159 4.6833 4.7004 4.9160 4.9252 5.1091 5.1573 5.2956 5.3070 5.6775 5.6836 5.8295 5.8348 7.5516 7.5617 7.5795 7.5846 7.9094 7.9229 8.1254 8.1256 8.2790 8.2825 10.0776 10.0799 11.5233 11.5245 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): -58.2387 -58.2387 -32.6727 -32.6727 -31.8485 -31.8485 -31.8481 -31.8481 -7.1787 -7.1783 -6.6420 -6.6418 -6.3949 -6.3941 -6.3364 -6.3359 0.7641 0.7696 0.9468 0.9484 1.4308 1.4357 1.6408 1.6441 2.0406 2.0627 2.0666 2.0687 2.1303 2.1452 2.3465 2.3563 2.4713 2.4956 2.5085 2.5334 2.9939 3.0078 3.0832 3.0932 3.5967 3.6025 3.7530 3.7919 3.8571 3.8752 3.9355 4.0026 4.0086 4.0351 4.0706 4.1378 4.2046 4.2611 4.3580 4.3975 4.4101 4.4844 4.6151 4.6312 4.9152 4.9272 5.0303 5.0558 5.2650 5.3110 5.6364 5.6694 5.8038 5.8143 7.5088 7.5242 7.6721 7.6791 7.9582 7.9672 8.1043 8.1102 8.2668 8.2753 10.9011 10.9021 11.6049 11.6208 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): -58.2387 -58.2387 -32.6728 -32.6728 -31.8487 -31.8487 -31.8482 -31.8482 -7.0056 -7.0050 -6.5931 -6.5922 -6.5734 -6.5716 -6.3884 -6.3881 0.9432 0.9483 1.0067 1.0073 1.2582 1.2616 1.8354 1.8371 1.9728 1.9784 2.0405 2.0680 2.1646 2.1668 2.2064 2.2066 2.4370 2.4514 2.5032 2.5131 2.7617 2.7767 2.8555 2.8719 3.6389 3.6475 3.8005 3.8481 3.8507 3.8802 3.9656 3.9921 4.0563 4.0600 4.1027 4.1526 4.1954 4.2922 4.4047 4.4269 4.5509 4.5819 4.6433 4.6787 4.7892 4.7961 4.8120 4.8456 5.4327 5.4679 5.4821 5.4836 6.0494 6.0574 7.5911 7.6016 7.8265 7.8380 7.8624 7.8640 8.2488 8.2622 8.3554 8.3595 11.2724 11.2741 11.8697 11.8727 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): -58.2387 -58.2387 -32.6726 -32.6726 -31.8483 -31.8483 -31.8483 -31.8483 -7.2906 -7.2906 -6.4256 -6.4256 -6.4237 -6.4198 -6.3953 -6.3953 0.7020 0.7029 0.7029 0.7086 1.4354 1.4354 1.6648 1.6648 2.0141 2.0439 2.0522 2.0522 2.3458 2.3458 2.3572 2.3573 2.4654 2.4654 2.8779 2.8779 2.9688 2.9899 2.9899 2.9977 3.7133 3.7133 3.7710 3.7772 3.8059 3.8300 3.8300 3.9619 3.9619 3.9677 4.0703 4.0703 4.2376 4.2408 4.2408 4.2980 4.5977 4.6167 4.6167 4.7069 4.8758 4.8758 5.0384 5.0384 5.3510 5.3510 5.7571 5.7797 5.8161 5.8161 7.6307 7.6313 7.6313 7.6339 7.8571 7.8571 8.2609 8.2609 8.2699 8.2707 10.1778 10.1778 11.6642 11.6667 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): -58.2387 -58.2387 -32.6728 -32.6728 -31.8486 -31.8486 -31.8483 -31.8483 -7.1099 -7.1095 -6.6214 -6.6211 -6.4194 -6.4174 -6.3977 -6.3966 0.7997 0.8066 0.9383 0.9411 1.3325 1.3344 1.6625 1.6666 2.0274 2.0467 2.0821 2.0837 2.1586 2.1668 2.3369 2.3423 2.4086 2.4251 2.5332 2.5387 2.9382 2.9414 2.9841 2.9858 3.6238 3.6393 3.7885 3.8125 3.8577 3.9004 3.9460 3.9752 4.0091 4.0208 4.0617 4.0704 4.2780 4.3225 4.3445 4.3871 4.4746 4.4927 4.5849 4.5958 4.8271 4.8281 4.8991 4.9878 5.5063 5.5380 5.7609 5.7731 5.8029 5.8205 7.6314 7.6466 7.6742 7.6803 7.9824 7.9937 8.2537 8.2543 8.2725 8.2782 10.7289 10.7323 11.7203 11.7238 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): -58.2387 -58.2387 -32.6729 -32.6729 -31.8487 -31.8487 -31.8484 -31.8484 -6.9484 -6.9479 -6.5877 -6.5867 -6.5686 -6.5667 -6.4363 -6.4363 0.8894 0.8947 0.9384 0.9408 1.1336 1.1339 1.7050 1.7080 2.0630 2.0826 2.0853 2.0902 2.2045 2.2115 2.2168 2.2212 2.3889 2.3961 2.5779 2.5844 2.7789 2.7953 2.8555 2.8665 3.6691 3.6914 3.8084 3.8544 3.8604 3.8827 3.9671 3.9859 4.0365 4.0404 4.0673 4.0678 4.1940 4.2680 4.4129 4.4239 4.4856 4.5143 4.6178 4.6246 4.7135 4.7142 4.7856 4.7859 5.7108 5.7252 5.7654 5.7669 6.0947 6.1002 7.6350 7.6401 7.8519 7.8580 8.0486 8.0544 8.3416 8.3542 8.3993 8.4003 10.8594 10.8624 11.4569 11.4579 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): -58.2387 -58.2387 -32.6731 -32.6731 -31.8487 -31.8487 -31.8487 -31.8487 -6.8132 -6.8132 -6.5802 -6.5802 -6.5771 -6.5748 -6.5387 -6.5387 0.8316 0.8316 0.8350 0.8417 0.9290 0.9290 1.5721 1.5721 2.1376 2.1655 2.1666 2.1666 2.2648 2.2681 2.2681 2.2799 2.3062 2.3062 2.6923 2.6923 2.7917 2.8047 2.8197 2.8197 3.7211 3.7211 3.8044 3.8927 3.8927 3.9155 3.9455 3.9455 4.0232 4.0346 4.0408 4.0408 4.2844 4.3360 4.3360 4.3582 4.3856 4.3856 4.5778 4.5778 4.5981 4.6333 4.6333 4.6525 6.1392 6.1436 6.1589 6.1589 6.2075 6.2075 7.8302 7.8304 7.8304 7.8315 8.3329 8.3329 8.4654 8.4739 8.4739 8.4739 10.4975 10.4975 10.9243 10.9264 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 6.9664 ev ! total energy = -597.83979490 Ry Harris-Foulkes estimate = -597.83979489 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.54221420 Ry hartree contribution = 239.59407297 Ry xc contribution = -174.64248230 Ry ewald contribution = -295.24917138 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file VCu3S4.save init_run : 7.56s CPU 16.85s WALL ( 1 calls) electrons : 113.55s CPU 117.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 3.14s WALL ( 1 calls) potinit : 0.73s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 72.71s CPU 74.57s WALL ( 14 calls) sum_band : 20.52s CPU 20.92s WALL ( 14 calls) v_of_rho : 0.67s CPU 1.20s WALL ( 15 calls) v_h : 0.10s CPU 0.11s WALL ( 15 calls) v_xc : 0.57s CPU 0.99s WALL ( 15 calls) newd : 20.56s CPU 20.82s WALL ( 15 calls) mix_rho : 0.56s CPU 1.35s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 290 calls) cegterg : 68.98s CPU 70.60s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.85s WALL ( 140 calls) addusdens : 8.85s CPU 8.86s WALL ( 14 calls) Called by *egterg: h_psi : 34.79s CPU 35.95s WALL ( 487 calls) s_psi : 6.85s CPU 6.89s WALL ( 487 calls) g_psi : 0.06s CPU 0.07s WALL ( 337 calls) cdiaghg : 16.88s CPU 17.05s WALL ( 477 calls) cegterg:over : 5.19s CPU 5.35s WALL ( 337 calls) cegterg:upda : 1.22s CPU 1.28s WALL ( 337 calls) cegterg:last : 0.75s CPU 0.78s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 22.63s CPU 23.01s WALL ( 487 calls) h_psi:vnl : 12.11s CPU 12.86s WALL ( 487 calls) add_vuspsi : 5.17s CPU 5.33s WALL ( 487 calls) General routines calbec : 9.65s CPU 10.19s WALL ( 627 calls) fft : 1.23s CPU 2.45s WALL ( 449 calls) ffts : 0.11s CPU 0.10s WALL ( 116 calls) fftw : 23.72s CPU 24.02s WALL ( 137700 calls) interpolate : 0.51s CPU 0.52s WALL ( 116 calls) Parallel routines fft_scatter : 17.29s CPU 17.05s WALL ( 138265 calls) PWSCF : 2m10.00s CPU 2m48.52s WALL This run was terminated on: 22: 7:56 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=