Program PWSCF v.5.1.1 starts on 1Nov2015 at 9:34:27 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 47 34 9 1717 1042 155 Max 48 35 10 1722 1057 160 Sum 2289 1649 465 82519 50301 7497 bravais-lattice index = 14 lattice parameter (alat) = 10.3859 a.u. unit-cell volume = 1120.3060 (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 = 267.0000 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)= 10.385934 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 Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Cu 11.00 63.54600 Cu( 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: 82519 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 272, 84) NL pseudopotentials 0.56 Mb ( 136, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1722) G-vector shells 0.00 Mb ( 423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 272, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 69.99785, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 67.6 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 84.5 secs total energy = -570.29136484 Ry Harris-Foulkes estimate = -570.45120342 Ry estimated scf accuracy < 0.39364057 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 92.0 secs total energy = -570.33393145 Ry Harris-Foulkes estimate = -570.40425085 Ry estimated scf accuracy < 0.26281646 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 1.6 total cpu time spent up to now is 97.7 secs total energy = -570.35537087 Ry Harris-Foulkes estimate = -570.36493698 Ry estimated scf accuracy < 0.03055551 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.5 total cpu time spent up to now is 105.6 secs total energy = -570.36034566 Ry Harris-Foulkes estimate = -570.36150101 Ry estimated scf accuracy < 0.00706309 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.6 total cpu time spent up to now is 111.1 secs total energy = -570.36061850 Ry Harris-Foulkes estimate = -570.36086577 Ry estimated scf accuracy < 0.00210832 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 3.7 total cpu time spent up to now is 118.3 secs total energy = -570.36078619 Ry Harris-Foulkes estimate = -570.36098920 Ry estimated scf accuracy < 0.00100853 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.3 total cpu time spent up to now is 123.6 secs total energy = -570.36086779 Ry Harris-Foulkes estimate = -570.36087965 Ry estimated scf accuracy < 0.00003695 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 131.8 secs total energy = -570.36088229 Ry Harris-Foulkes estimate = -570.36088448 Ry estimated scf accuracy < 0.00000742 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 138.1 secs total energy = -570.36088176 Ry Harris-Foulkes estimate = -570.36088330 Ry estimated scf accuracy < 0.00000460 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 144.4 secs total energy = -570.36088256 Ry Harris-Foulkes estimate = -570.36088253 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 3.6 total cpu time spent up to now is 153.3 secs total energy = -570.36088259 Ry Harris-Foulkes estimate = -570.36088260 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 160.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -48.6182 -48.6182 -26.2757 -26.2757 -24.2030 -24.2030 -24.2030 -24.2030 -7.1056 -7.1056 -6.0805 -6.0805 -6.0441 -6.0441 -6.0441 -6.0441 0.5750 0.5750 0.5750 0.5750 1.6202 1.6202 2.2107 2.2107 2.2107 2.2107 2.2408 2.2408 2.8971 2.8971 2.9355 2.9355 2.9355 2.9355 3.4960 3.4960 3.5193 3.5193 3.5193 3.5193 3.5678 3.5678 3.5678 3.5678 4.2633 4.2633 4.3644 4.3644 4.3644 4.3644 4.4641 4.4641 4.4641 4.4641 4.5146 4.5146 4.8436 4.8436 4.9697 4.9697 4.9697 4.9697 5.0369 5.0369 5.9509 5.9509 5.9509 5.9509 6.0395 6.0395 8.3559 8.3559 8.3612 8.3612 8.3612 8.3612 8.4212 8.4212 8.4212 8.4212 8.5173 8.5173 12.1446 12.1446 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 ( 6299 PWs) bands (ev): -48.6179 -48.6179 -26.2760 -26.2760 -24.2039 -24.2039 -24.2030 -24.2030 -7.0247 -7.0247 -6.1546 -6.1546 -6.0643 -6.0643 -6.0444 -6.0444 0.6543 0.6543 0.7396 0.7396 1.7130 1.7130 2.0668 2.0668 2.2545 2.2545 2.2734 2.2734 2.7344 2.7344 2.8839 2.8839 2.9075 2.9075 3.2310 3.2310 3.5064 3.5064 3.5273 3.5273 3.6207 3.6207 3.8097 3.8097 4.1779 4.1779 4.2984 4.2984 4.3260 4.3260 4.4386 4.4386 4.4884 4.4884 4.5357 4.5357 4.8290 4.8290 4.8952 4.8952 5.0103 5.0103 5.0355 5.0355 5.7015 5.7015 5.9122 5.9122 5.9609 5.9609 8.0979 8.0979 8.4459 8.4459 8.5091 8.5091 8.5516 8.5516 8.5617 8.5617 9.2245 9.2245 11.9170 11.9170 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 ( 6311 PWs) bands (ev): -48.6179 -48.6179 -26.2765 -26.2765 -24.2053 -24.2053 -24.2030 -24.2030 -6.8339 -6.8339 -6.3657 -6.3657 -6.0656 -6.0656 -6.0449 -6.0449 0.8102 0.8102 1.1422 1.1422 1.6589 1.6589 2.0335 2.0335 2.3337 2.3337 2.3480 2.3480 2.4308 2.4308 2.7732 2.7732 2.8366 2.8366 2.8578 2.8578 3.5133 3.5133 3.5451 3.5451 3.6854 3.6854 4.0780 4.0780 4.0958 4.0958 4.2136 4.2136 4.2581 4.2581 4.3877 4.3877 4.4700 4.4700 4.4904 4.4904 4.7757 4.7757 4.8176 4.8176 5.0629 5.0629 5.0937 5.0937 5.3299 5.3299 5.8632 5.8632 5.8935 5.8935 7.9436 7.9436 8.5361 8.5361 8.7155 8.7155 8.7754 8.7754 8.7804 8.7804 10.2150 10.2150 11.6641 11.6641 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 ( 6308 PWs) bands (ev): -48.6179 -48.6179 -26.2763 -26.2763 -24.2043 -24.2043 -24.2034 -24.2034 -6.9479 -6.9477 -6.1614 -6.1540 -6.1313 -6.1274 -6.0648 -6.0563 0.7664 0.7713 0.8377 0.8410 1.7845 1.7872 1.9905 1.9988 2.2287 2.2453 2.3011 2.3021 2.6768 2.6772 2.7430 2.7712 2.8573 2.8854 3.2196 3.2513 3.2959 3.3152 3.4779 3.5014 3.7296 3.7355 3.9052 3.9116 4.0957 4.1725 4.1879 4.2301 4.3060 4.3457 4.3896 4.3924 4.4731 4.4959 4.6222 4.6238 4.7069 4.8046 4.8346 4.8542 5.0066 5.0110 5.2026 5.2555 5.4581 5.4686 5.8127 5.8219 5.9688 5.9792 8.2138 8.2578 8.3010 8.3080 8.5490 8.5557 8.6225 8.6902 8.7488 8.7557 9.6138 9.6172 12.0255 12.0286 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 ( 6280 PWs) bands (ev): -48.6177 -48.6177 -26.2768 -26.2768 -24.2056 -24.2056 -24.2036 -24.2036 -6.7665 -6.7663 -6.3436 -6.3363 -6.1273 -6.1184 -6.0828 -6.0735 0.9143 0.9203 1.1781 1.1793 1.6305 1.6326 2.0721 2.0783 2.2892 2.3011 2.3613 2.3624 2.4290 2.4418 2.6640 2.6790 2.8181 2.8375 2.8490 2.8615 3.3344 3.3499 3.4068 3.4341 3.7707 3.7729 4.0288 4.0758 4.1091 4.1329 4.1566 4.1885 4.2416 4.3064 4.3574 4.3862 4.4859 4.5288 4.5847 4.6411 4.6733 4.7019 4.7902 4.8048 5.0190 5.0427 5.1815 5.2218 5.3673 5.4199 5.7155 5.7525 5.8554 5.8698 8.1067 8.1327 8.4928 8.5378 8.6377 8.6393 8.7687 8.8138 8.9778 9.0240 10.4120 10.4168 11.8008 11.8071 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 ( 6296 PWs) bands (ev): -48.6178 -48.6178 -26.2773 -26.2773 -24.2065 -24.2065 -24.2042 -24.2042 -6.6073 -6.6071 -6.2976 -6.2897 -6.2663 -6.2621 -6.1435 -6.1326 1.1128 1.1214 1.2758 1.2786 1.4849 1.4858 2.2528 2.2587 2.2794 2.2900 2.3690 2.3760 2.4989 2.5066 2.5074 2.5119 2.7345 2.7551 2.8034 2.8155 3.1122 3.1264 3.1960 3.2128 3.8214 3.8232 4.0664 4.1272 4.1289 4.1770 4.1830 4.1918 4.2969 4.3019 4.3034 4.3334 4.3914 4.5053 4.6456 4.6704 4.7543 4.7944 4.8014 4.8441 4.9121 4.9382 5.0051 5.0603 5.5058 5.5446 5.5558 5.5607 6.0009 6.0094 8.4116 8.4226 8.4257 8.4670 8.5363 8.5407 9.0688 9.1232 9.1434 9.1446 10.8957 10.9007 11.5565 11.5622 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 ( 6313 PWs) bands (ev): -48.6179 -48.6179 -26.2766 -26.2766 -24.2044 -24.2044 -24.2044 -24.2043 -6.8753 -6.8753 -6.1650 -6.1650 -6.1349 -6.1316 -6.1225 -6.1225 0.8913 0.8914 0.8914 0.9005 1.8103 1.8103 1.9385 1.9385 2.2580 2.2831 2.2863 2.2863 2.6588 2.6588 2.6656 2.6656 2.8092 2.8092 3.1984 3.1984 3.3103 3.3103 3.3113 3.3374 3.8631 3.8631 3.9018 3.9140 4.0950 4.1436 4.1436 4.2702 4.2702 4.2833 4.3731 4.3731 4.5133 4.5133 4.5478 4.5950 4.7849 4.8037 4.8037 4.9036 4.9689 4.9689 5.2014 5.2014 5.4155 5.4155 5.8647 5.8968 5.9376 5.9376 8.3337 8.3337 8.3423 8.3742 8.4269 8.4269 8.8529 8.8579 8.8579 8.8902 9.7704 9.7704 11.9736 11.9835 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 ( 6282 PWs) bands (ev): -48.6177 -48.6177 -26.2771 -26.2771 -24.2058 -24.2058 -24.2044 -24.2044 -6.7046 -6.7043 -6.3255 -6.3158 -6.1528 -6.1435 -6.1262 -6.1221 0.9930 1.0004 1.1930 1.1950 1.5800 1.5806 2.0616 2.0688 2.2935 2.3100 2.3392 2.3454 2.4517 2.4656 2.6515 2.6526 2.7633 2.7796 2.8569 2.8673 3.2721 3.2980 3.3107 3.3134 3.8182 3.8190 4.0402 4.0671 4.1052 4.1282 4.1607 4.2396 4.2481 4.3266 4.3380 4.3416 4.5192 4.5572 4.5672 4.6253 4.6564 4.6909 4.7601 4.8117 4.9548 4.9781 5.0468 5.1655 5.5626 5.5937 5.7925 5.8134 5.8605 5.8728 8.2236 8.2348 8.4000 8.4304 8.6765 8.6899 8.9583 8.9651 9.0834 9.1157 10.3492 10.3493 11.6032 11.6105 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 ( 6280 PWs) bands (ev): -48.6176 -48.6176 -26.2776 -26.2776 -24.2065 -24.2065 -24.2051 -24.2051 -6.5588 -6.5586 -6.2942 -6.2869 -6.2632 -6.2588 -6.1762 -6.1662 1.1366 1.1457 1.2421 1.2466 1.4189 1.4211 2.1120 2.1211 2.3122 2.3213 2.3618 2.3626 2.5202 2.5238 2.5352 2.5453 2.7485 2.7567 2.8433 2.8596 3.1098 3.1230 3.1727 3.1824 3.8755 3.8847 4.0627 4.1078 4.1286 4.1478 4.2003 4.2184 4.2789 4.3009 4.3330 4.3489 4.3972 4.4910 4.5748 4.6049 4.6681 4.7103 4.7966 4.8037 4.8688 4.8697 4.9567 4.9652 5.7334 5.7523 5.7929 5.7959 6.0464 6.0521 8.2810 8.2924 8.4067 8.4104 8.8307 8.8573 9.1739 9.2052 9.2064 9.2285 10.5609 10.5620 11.2021 11.2048 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 ( 6272 PWs) bands (ev): -48.6176 -48.6176 -26.2782 -26.2782 -24.2066 -24.2066 -24.2065 -24.2065 -6.4459 -6.4459 -6.2932 -6.2932 -6.2648 -6.2628 -6.2434 -6.2434 1.1754 1.1754 1.1933 1.2034 1.2868 1.2868 1.9589 1.9589 2.3817 2.3916 2.3916 2.3930 2.5895 2.5918 2.6065 2.6065 2.6724 2.6724 2.9586 2.9586 3.0813 3.0887 3.0887 3.0981 3.9645 3.9645 4.0638 4.1301 4.1668 4.1668 4.2312 4.2312 4.2617 4.3239 4.3239 4.3465 4.4299 4.4800 4.4800 4.5252 4.5534 4.5534 4.7259 4.7259 4.7557 4.7934 4.7934 4.8205 6.0911 6.0962 6.1133 6.1133 6.1628 6.1628 8.3378 8.3491 8.3491 8.3626 9.0810 9.0810 9.2706 9.2777 9.2777 9.2982 10.3854 10.3854 10.7947 10.8032 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 6.4702 ev ! total energy = -570.36088260 Ry Harris-Foulkes estimate = -570.36088260 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.74869195 Ry hartree contribution = 214.40863933 Ry xc contribution = -172.85102865 Ry ewald contribution = -296.16980133 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3S4.save init_run : 5.51s CPU 25.87s WALL ( 1 calls) electrons : 88.82s CPU 93.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 4.14s WALL ( 1 calls) potinit : 0.52s CPU 2.37s WALL ( 1 calls) Called by electrons: c_bands : 69.10s CPU 70.25s WALL ( 13 calls) sum_band : 12.03s CPU 12.82s WALL ( 13 calls) v_of_rho : 0.38s CPU 1.52s WALL ( 13 calls) v_h : 0.04s CPU 0.05s WALL ( 13 calls) v_xc : 0.33s CPU 0.84s WALL ( 13 calls) newd : 7.35s CPU 7.80s WALL ( 13 calls) mix_rho : 0.32s CPU 1.68s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 270 calls) cegterg : 65.41s CPU 66.40s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.74s WALL ( 130 calls) addusdens : 2.55s CPU 2.56s WALL ( 13 calls) Called by *egterg: h_psi : 31.74s CPU 32.85s WALL ( 467 calls) s_psi : 6.71s CPU 6.73s WALL ( 467 calls) g_psi : 0.07s CPU 0.07s WALL ( 327 calls) cdiaghg : 16.49s CPU 17.03s WALL ( 447 calls) cegterg:over : 5.29s CPU 5.21s WALL ( 327 calls) cegterg:upda : 1.27s CPU 1.49s WALL ( 327 calls) cegterg:last : 0.72s CPU 0.76s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.69s CPU 19.96s WALL ( 467 calls) h_psi:vnl : 12.00s CPU 12.79s WALL ( 467 calls) add_vuspsi : 5.03s CPU 5.13s WALL ( 467 calls) General routines calbec : 9.61s CPU 10.20s WALL ( 597 calls) fft : 0.98s CPU 2.38s WALL ( 397 calls) ffts : 0.03s CPU 0.06s WALL ( 104 calls) fftw : 22.44s CPU 22.56s WALL ( 132776 calls) interpolate : 0.16s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 15.42s CPU 15.52s WALL ( 133277 calls) PWSCF : 1m42.03s CPU 2m47.97s WALL This run was terminated on: 9:37:11 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=