Program PWSCF v.5.1.1 starts on 31Oct2015 at 5: 9:21 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 110 32 9 6034 965 145 Max 112 33 10 6038 985 150 Sum 5297 1581 437 289715 46897 7075 bravais-lattice index = 14 lattice parameter (alat) = 10.1478 a.u. unit-cell volume = 1045.0074 (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)= 10.147829 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: 289715 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 46897 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 260, 84) NL pseudopotentials 0.54 Mb ( 130, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6035) G-vector shells 0.01 Mb ( 1126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 260, 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 42.5 secs per-process dynamical memory: 63.0 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 53.4 secs total energy = -597.55921711 Ry Harris-Foulkes estimate = -597.93388642 Ry estimated scf accuracy < 0.83336359 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.5 total cpu time spent up to now is 65.3 secs total energy = -597.69351408 Ry Harris-Foulkes estimate = -598.07396890 Ry estimated scf accuracy < 1.86488594 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 76.7 secs total energy = -597.81962240 Ry Harris-Foulkes estimate = -597.83859512 Ry estimated scf accuracy < 0.06379871 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 3.7 total cpu time spent up to now is 86.7 secs total energy = -597.83365344 Ry Harris-Foulkes estimate = -597.83729028 Ry estimated scf accuracy < 0.02222793 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 1.2 total cpu time spent up to now is 93.5 secs total energy = -597.83422479 Ry Harris-Foulkes estimate = -597.83521768 Ry estimated scf accuracy < 0.00522830 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 2.2 total cpu time spent up to now is 100.7 secs total energy = -597.83437889 Ry Harris-Foulkes estimate = -597.83575824 Ry estimated scf accuracy < 0.00744464 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 1.3 total cpu time spent up to now is 107.5 secs total energy = -597.83512128 Ry Harris-Foulkes estimate = -597.83525620 Ry estimated scf accuracy < 0.00045462 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 3.5 total cpu time spent up to now is 115.9 secs total energy = -597.83523268 Ry Harris-Foulkes estimate = -597.83527265 Ry estimated scf accuracy < 0.00037426 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -597.83523710 Ry Harris-Foulkes estimate = -597.83524714 Ry estimated scf accuracy < 0.00005160 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.1 total cpu time spent up to now is 130.1 secs total energy = -597.83524507 Ry Harris-Foulkes estimate = -597.83524551 Ry estimated scf accuracy < 0.00000833 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.9 total cpu time spent up to now is 138.9 secs total energy = -597.83524476 Ry Harris-Foulkes estimate = -597.83524568 Ry estimated scf accuracy < 0.00000427 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 2.1 total cpu time spent up to now is 146.7 secs total energy = -597.83524537 Ry Harris-Foulkes estimate = -597.83524550 Ry estimated scf accuracy < 0.00000059 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.8 total cpu time spent up to now is 154.6 secs total energy = -597.83524548 Ry Harris-Foulkes estimate = -597.83524546 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-11, avg # of iterations = 3.1 total cpu time spent up to now is 164.4 secs total energy = -597.83524550 Ry Harris-Foulkes estimate = -597.83524550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 2.4 total cpu time spent up to now is 172.7 secs total energy = -597.83524550 Ry Harris-Foulkes estimate = -597.83524550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 1.0 total cpu time spent up to now is 179.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -58.0428 -58.0428 -32.4921 -32.4921 -31.6695 -31.6695 -31.6695 -31.6695 -7.5041 -7.5041 -6.2445 -6.2445 -6.2386 -6.2386 -6.2386 -6.2386 0.4288 0.4288 0.4288 0.4288 1.2665 1.2665 2.0006 2.0006 2.0006 2.0006 2.0341 2.0341 2.6385 2.6385 2.6795 2.6795 2.6795 2.6795 3.4179 3.4179 3.4179 3.4179 3.4205 3.4205 3.4759 3.4759 3.4759 3.4759 3.9378 3.9378 4.0535 4.0535 4.0535 4.0535 4.2018 4.2018 4.2018 4.2018 4.2749 4.2749 4.8650 4.8650 4.9572 4.9572 4.9572 4.9572 5.1165 5.1165 5.8096 5.8096 5.8096 5.8096 5.8915 5.8915 7.6906 7.6906 7.6906 7.6906 8.3861 8.3861 8.4214 8.4214 8.4214 8.4214 9.2152 9.2152 11.5923 11.5934 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 ( 5854 PWs) bands (ev): -58.0428 -58.0428 -32.4922 -32.4922 -31.6697 -31.6697 -31.6695 -31.6695 -7.4179 -7.4179 -6.3549 -6.3549 -6.2405 -6.2405 -6.2373 -6.2373 0.5159 0.5159 0.5779 0.5779 1.3757 1.3757 1.8668 1.8668 2.0384 2.0384 2.0607 2.0607 2.4943 2.4943 2.6193 2.6193 2.6464 2.6464 3.0110 3.0110 3.3843 3.3843 3.3854 3.3854 3.5181 3.5181 3.7860 3.7860 3.9232 3.9232 4.0188 4.0188 4.0975 4.0975 4.1228 4.1228 4.2534 4.2534 4.3129 4.3129 4.8037 4.8037 4.8490 4.8490 5.0019 5.0019 5.0944 5.0944 5.6215 5.6215 5.8546 5.8546 5.8940 5.8940 7.6839 7.6839 7.7498 7.7498 8.1924 8.1924 8.4063 8.4063 8.4241 8.4241 9.9126 9.9126 11.4293 11.4293 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 ( 5854 PWs) bands (ev): -58.0428 -58.0428 -32.4924 -32.4924 -31.6700 -31.6700 -31.6695 -31.6695 -7.2201 -7.2201 -6.5971 -6.5971 -6.2371 -6.2371 -6.2356 -6.2356 0.6906 0.6906 0.9415 0.9415 1.5049 1.5049 1.6699 1.6699 2.1110 2.1110 2.1308 2.1308 2.1966 2.1966 2.5028 2.5028 2.5624 2.5624 2.5826 2.5826 3.3305 3.3305 3.3321 3.3321 3.5851 3.5851 3.8565 3.8565 3.9805 3.9805 4.0351 4.0351 4.0978 4.0978 4.1788 4.1788 4.2660 4.2660 4.3536 4.3536 4.6862 4.6862 4.7168 4.7168 5.0620 5.0620 5.1030 5.1030 5.2951 5.2951 5.9051 5.9051 5.9256 5.9256 7.6026 7.6026 7.8323 7.8323 8.1531 8.1531 8.3942 8.3942 8.4017 8.4017 10.9087 10.9087 11.3893 11.3893 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 ( 5856 PWs) bands (ev): -58.0428 -58.0428 -32.4923 -32.4923 -31.6698 -31.6698 -31.6696 -31.6696 -7.3350 -7.3349 -6.3547 -6.3528 -6.3351 -6.3332 -6.2453 -6.2447 0.6222 0.6252 0.6672 0.6687 1.4669 1.4677 1.7726 1.7816 2.0258 2.0473 2.0829 2.0834 2.4373 2.4394 2.4790 2.5060 2.5824 2.6138 3.0151 3.0290 3.0520 3.0688 3.3127 3.3191 3.6638 3.6656 3.8639 3.8760 3.8944 3.9512 3.9743 4.0145 4.0621 4.1156 4.1536 4.1626 4.2401 4.2421 4.3902 4.4050 4.6167 4.7168 4.7845 4.8036 5.0564 5.0689 5.2367 5.2856 5.3994 5.4102 5.7939 5.7992 5.9470 5.9510 7.7423 7.7513 7.7737 7.7787 8.1304 8.1425 8.3599 8.3602 8.5192 8.5229 10.2789 10.2817 11.6864 11.6886 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 ( 5882 PWs) bands (ev): -58.0428 -58.0428 -32.4925 -32.4925 -31.6701 -31.6701 -31.6696 -31.6696 -7.1445 -7.1442 -6.5705 -6.5703 -6.3215 -6.3207 -6.2596 -6.2591 0.7747 0.7799 0.9653 0.9669 1.4626 1.4672 1.7195 1.7222 2.0748 2.0987 2.1080 2.1104 2.1882 2.2035 2.4124 2.4247 2.5239 2.5485 2.5892 2.6125 3.0876 3.1019 3.1803 3.1909 3.6882 3.6948 3.8435 3.8836 3.9486 3.9668 4.0250 4.1032 4.1145 4.1358 4.1704 4.2296 4.2960 4.3553 4.4475 4.4838 4.4951 4.5766 4.7057 4.7222 5.0407 5.0599 5.1507 5.1632 5.3931 5.4375 5.7658 5.7978 5.9428 5.9527 7.7035 7.7183 7.8688 7.8753 8.1829 8.1913 8.3361 8.3417 8.5053 8.5132 11.0911 11.0925 11.7335 11.7491 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 ( 5896 PWs) bands (ev): -58.0428 -58.0428 -32.4926 -32.4926 -31.6703 -31.6703 -31.6697 -31.6697 -6.9688 -6.9682 -6.5237 -6.5227 -6.5040 -6.5020 -6.3092 -6.3090 0.9635 0.9682 1.0287 1.0291 1.2932 1.2966 1.9066 1.9076 2.0293 2.0348 2.0759 2.1007 2.2194 2.2207 2.2590 2.2593 2.4839 2.4983 2.6014 2.6121 2.8407 2.8555 2.9424 2.9598 3.7241 3.7313 3.8889 3.9382 3.9428 3.9705 4.0564 4.0807 4.1529 4.1598 4.2073 4.2671 4.3017 4.3860 4.4965 4.5211 4.6318 4.6627 4.7315 4.7627 4.8868 4.9298 4.9414 4.9552 5.5633 5.5986 5.6116 5.6149 6.2150 6.2228 7.7821 7.7920 8.0432 8.0556 8.0764 8.0789 8.4847 8.4975 8.5963 8.6005 11.4417 11.4428 12.0320 12.0345 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 ( 5878 PWs) bands (ev): -58.0428 -58.0428 -32.4924 -32.4924 -31.6698 -31.6698 -31.6698 -31.6698 -7.2557 -7.2557 -6.3525 -6.3525 -6.3501 -6.3460 -6.3205 -6.3205 0.7182 0.7188 0.7188 0.7243 1.5053 1.5053 1.7100 1.7100 2.0459 2.0749 2.0826 2.0826 2.4057 2.4057 2.4177 2.4182 2.5188 2.5188 2.9822 2.9822 3.0572 3.0786 3.0786 3.0878 3.8146 3.8146 3.8659 3.8758 3.9037 3.9194 3.9194 4.0518 4.0518 4.0590 4.1626 4.1626 4.3180 4.3272 4.3272 4.3812 4.6978 4.7162 4.7162 4.8080 5.0102 5.0102 5.1477 5.1477 5.4855 5.4855 5.8807 5.9011 5.9383 5.9383 7.8269 7.8283 7.8283 7.8303 8.0770 8.0770 8.4979 8.4979 8.5087 8.5088 10.3673 10.3673 11.8384 11.8422 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 ( 5857 PWs) bands (ev): -58.0428 -58.0428 -32.4926 -32.4926 -31.6701 -31.6701 -31.6698 -31.6698 -7.0736 -7.0732 -6.5503 -6.5501 -6.3460 -6.3438 -6.3231 -6.3219 0.8156 0.8221 0.9604 0.9632 1.3697 1.3716 1.7429 1.7466 2.0631 2.0821 2.1265 2.1288 2.2070 2.2193 2.3964 2.4005 2.4596 2.4754 2.6194 2.6254 3.0285 3.0325 3.0766 3.0768 3.7119 3.7306 3.8836 3.9045 3.9497 3.9965 4.0457 4.0690 4.1040 4.1142 4.1536 4.1671 4.3597 4.4023 4.4273 4.4690 4.5686 4.5881 4.6816 4.6932 4.9316 4.9623 5.0267 5.0871 5.6439 5.6759 5.9040 5.9132 5.9409 5.9598 7.8339 7.8492 7.8748 7.8803 8.2083 8.2193 8.4907 8.4910 8.5063 8.5116 10.9082 10.9123 11.8878 11.8914 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 ( 5862 PWs) bands (ev): -58.0428 -58.0428 -32.4927 -32.4927 -31.6703 -31.6703 -31.6700 -31.6700 -6.9087 -6.9083 -6.5181 -6.5171 -6.4991 -6.4971 -6.3604 -6.3604 0.9164 0.9214 0.9669 0.9691 1.1724 1.1727 1.7913 1.7941 2.1008 2.1236 2.1294 2.1298 2.2530 2.2594 2.2657 2.2699 2.4349 2.4425 2.6686 2.6753 2.8596 2.8756 2.9423 2.9536 3.7532 3.7776 3.9019 3.9445 3.9517 3.9736 4.0596 4.0802 4.1349 4.1386 4.1641 4.1660 4.2757 4.3488 4.4962 4.5070 4.5754 4.6057 4.7104 4.7206 4.8121 4.8130 4.8969 4.9020 5.8567 5.8701 5.9107 5.9118 6.2601 6.2657 7.8387 7.8438 8.0674 8.0738 8.2716 8.2769 8.5785 8.5905 8.6397 8.6408 11.0355 11.0391 11.6386 11.6400 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 ( 5860 PWs) bands (ev): -58.0427 -58.0427 -32.4929 -32.4929 -31.6703 -31.6703 -31.6703 -31.6703 -6.7677 -6.7677 -6.5108 -6.5108 -6.5071 -6.5047 -6.4692 -6.4692 0.8683 0.8683 0.8722 0.8789 0.9706 0.9706 1.6703 1.6703 2.1765 2.2032 2.2048 2.2048 2.3069 2.3103 2.3103 2.3219 2.3499 2.3499 2.7768 2.7768 2.8762 2.8892 2.9028 2.9028 3.8106 3.8106 3.8860 3.9844 3.9844 4.0019 4.0333 4.0333 4.1196 4.1254 4.1331 4.1331 4.3615 4.4236 4.4236 4.4357 4.4731 4.4731 4.6763 4.6895 4.6895 4.7225 4.7225 4.7320 6.3046 6.3084 6.3236 6.3236 6.3723 6.3723 8.0495 8.0495 8.0495 8.0501 8.5677 8.5677 8.7044 8.7119 8.7119 8.7123 10.6793 10.6793 11.1165 11.1193 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 7.1306 ev ! total energy = -597.83524551 Ry Harris-Foulkes estimate = -597.83524550 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -369.53420444 Ry hartree contribution = 240.89606560 Ry xc contribution = -174.74454929 Ry ewald contribution = -294.45255738 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCu3S4.save init_run : 7.36s CPU 15.26s WALL ( 1 calls) electrons : 133.57s CPU 137.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 3.12s WALL ( 1 calls) potinit : 0.47s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 86.09s CPU 87.72s WALL ( 16 calls) sum_band : 23.55s CPU 23.90s WALL ( 16 calls) v_of_rho : 0.65s CPU 1.07s WALL ( 17 calls) v_h : 0.08s CPU 0.08s WALL ( 17 calls) v_xc : 0.57s CPU 0.87s WALL ( 17 calls) newd : 23.99s CPU 24.09s WALL ( 17 calls) mix_rho : 0.60s CPU 1.36s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.24s WALL ( 330 calls) cegterg : 81.70s CPU 83.16s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.15s WALL ( 160 calls) addusdens : 10.22s CPU 10.24s WALL ( 16 calls) Called by *egterg: h_psi : 43.47s CPU 44.71s WALL ( 562 calls) s_psi : 7.69s CPU 7.72s WALL ( 562 calls) g_psi : 0.07s CPU 0.07s WALL ( 392 calls) cdiaghg : 18.61s CPU 18.55s WALL ( 552 calls) cegterg:over : 5.78s CPU 5.72s WALL ( 392 calls) cegterg:upda : 1.28s CPU 1.38s WALL ( 392 calls) cegterg:last : 0.80s CPU 0.84s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 29.88s CPU 30.19s WALL ( 562 calls) h_psi:vnl : 13.55s CPU 14.43s WALL ( 562 calls) add_vuspsi : 5.82s CPU 6.00s WALL ( 562 calls) General routines calbec : 10.95s CPU 11.62s WALL ( 722 calls) fft : 1.46s CPU 2.47s WALL ( 511 calls) ffts : 0.08s CPU 0.07s WALL ( 132 calls) fftw : 31.09s CPU 31.61s WALL ( 154100 calls) interpolate : 0.40s CPU 0.40s WALL ( 132 calls) Parallel routines fft_scatter : 24.14s CPU 23.72s WALL ( 154743 calls) PWSCF : 2m30.63s CPU 3m 5.63s WALL This run was terminated on: 5:12:26 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=