Program PWSCF v.5.1.1 starts on 1Nov2015 at 9:30:32 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 1720 1040 155 Max 49 35 10 1724 1061 160 Sum 2305 1649 465 82663 50541 7497 bravais-lattice index = 14 lattice parameter (alat) = 10.3935 a.u. unit-cell volume = 1122.7539 (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)= 10.393493 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: 82663 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 266, 84) NL pseudopotentials 0.55 Mb ( 133, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1722) G-vector shells 0.00 Mb ( 427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 266, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 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 43.6 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 = 5.27E-04, avg # of iterations = 2.2 total cpu time spent up to now is 58.4 secs total energy = -570.28726817 Ry Harris-Foulkes estimate = -570.45500158 Ry estimated scf accuracy < 0.41060173 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 2.6 total cpu time spent up to now is 67.3 secs total energy = -570.33355764 Ry Harris-Foulkes estimate = -570.40609856 Ry estimated scf accuracy < 0.26974339 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.6 total cpu time spent up to now is 73.0 secs total energy = -570.35551827 Ry Harris-Foulkes estimate = -570.36519468 Ry estimated scf accuracy < 0.03051672 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 3.5 total cpu time spent up to now is 81.0 secs total energy = -570.36056606 Ry Harris-Foulkes estimate = -570.36173899 Ry estimated scf accuracy < 0.00692116 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 2.8 total cpu time spent up to now is 87.0 secs total energy = -570.36090245 Ry Harris-Foulkes estimate = -570.36109486 Ry estimated scf accuracy < 0.00198556 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 2.4 total cpu time spent up to now is 93.4 secs total energy = -570.36103747 Ry Harris-Foulkes estimate = -570.36123373 Ry estimated scf accuracy < 0.00097494 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 1.3 total cpu time spent up to now is 98.7 secs total energy = -570.36111746 Ry Harris-Foulkes estimate = -570.36112800 Ry estimated scf accuracy < 0.00003296 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.1 secs total energy = -570.36113134 Ry Harris-Foulkes estimate = -570.36113346 Ry estimated scf accuracy < 0.00000761 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 113.1 secs total energy = -570.36113086 Ry Harris-Foulkes estimate = -570.36113208 Ry estimated scf accuracy < 0.00000358 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 2.9 total cpu time spent up to now is 119.8 secs total energy = -570.36113155 Ry Harris-Foulkes estimate = -570.36113154 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-11, avg # of iterations = 2.9 total cpu time spent up to now is 128.1 secs total energy = -570.36113157 Ry Harris-Foulkes estimate = -570.36113158 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 135.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -48.6013 -48.6013 -26.2737 -26.2737 -24.2051 -24.2051 -24.2051 -24.2051 -7.1604 -7.1604 -6.1313 -6.1313 -6.0926 -6.0926 -6.0926 -6.0926 0.5026 0.5026 0.5026 0.5026 1.6022 1.6022 2.1460 2.1460 2.1460 2.1460 2.1742 2.1742 2.8434 2.8434 2.8820 2.8820 2.8820 2.8820 3.4756 3.4756 3.5001 3.5001 3.5001 3.5001 3.5491 3.5491 3.5491 3.5491 4.2209 4.2209 4.3318 4.3318 4.3318 4.3318 4.4226 4.4226 4.4226 4.4226 4.4818 4.4818 4.8283 4.8283 4.9465 4.9465 4.9465 4.9465 5.0350 5.0350 5.8927 5.8927 5.8927 5.8927 5.9818 5.9818 8.3767 8.3767 8.3767 8.3767 8.3886 8.3886 8.4484 8.4484 8.4484 8.4484 8.4928 8.4928 12.1276 12.1276 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 ( 6327 PWs) bands (ev): -48.6012 -48.6012 -26.2741 -26.2741 -24.2060 -24.2060 -24.2051 -24.2051 -7.0804 -7.0804 -6.2029 -6.2029 -6.1139 -6.1139 -6.0929 -6.0929 0.5791 0.5791 0.6672 0.6672 1.6900 1.6900 2.0042 2.0042 2.1905 2.1905 2.2081 2.2081 2.6857 2.6857 2.8302 2.8302 2.8536 2.8536 3.2065 3.2065 3.4832 3.4832 3.5050 3.5050 3.6020 3.6020 3.7945 3.7945 4.1445 4.1445 4.2623 4.2623 4.2971 4.2971 4.3956 4.3956 4.4554 4.4554 4.4986 4.4986 4.8044 4.8044 4.8662 4.8662 4.9945 4.9945 5.0258 5.0258 5.6488 5.6488 5.8655 5.8655 5.9137 5.9137 8.1128 8.1128 8.4630 8.4630 8.5235 8.5235 8.5737 8.5737 8.5916 8.5916 9.2099 9.2099 11.8942 11.8943 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): -48.6010 -48.6010 -26.2746 -26.2746 -24.2075 -24.2075 -24.2051 -24.2051 -6.8945 -6.8945 -6.4078 -6.4078 -6.1155 -6.1155 -6.0935 -6.0935 0.7281 0.7281 1.0709 1.0709 1.5919 1.5919 2.0047 2.0047 2.2716 2.2716 2.2847 2.2847 2.3912 2.3912 2.7493 2.7493 2.7850 2.7850 2.8029 2.8029 3.4842 3.4842 3.5166 3.5166 3.6686 3.6686 4.0500 4.0500 4.0794 4.0794 4.1877 4.1877 4.2272 4.2272 4.3557 4.3557 4.4410 4.4410 4.4579 4.4579 4.7347 4.7347 4.7759 4.7759 5.0488 5.0488 5.0747 5.0747 5.2866 5.2866 5.8311 5.8311 5.8602 5.8602 7.9586 7.9586 8.5672 8.5672 8.7231 8.7231 8.8019 8.8019 8.8067 8.8067 10.1871 10.1871 11.6257 11.6257 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 ( 6330 PWs) bands (ev): -48.6011 -48.6011 -26.2744 -26.2744 -24.2065 -24.2065 -24.2056 -24.2056 -7.0044 -7.0042 -6.2108 -6.2033 -6.1786 -6.1747 -6.1135 -6.1049 0.6906 0.6955 0.7645 0.7679 1.7533 1.7557 1.9372 1.9452 2.1623 2.1777 2.2375 2.2386 2.6311 2.6311 2.6926 2.7199 2.8030 2.8308 3.1953 3.2278 3.2655 3.2842 3.4519 3.4754 3.7141 3.7183 3.8895 3.8953 4.0676 4.1412 4.1526 4.2034 4.2750 4.3102 4.3576 4.3585 4.4353 4.4557 4.5820 4.5851 4.6745 4.7735 4.8057 4.8270 4.9980 5.0046 5.1828 5.2355 5.4120 5.4231 5.7731 5.7826 5.9247 5.9340 8.2294 8.2736 8.3195 8.3254 8.5754 8.5792 8.6426 8.7072 8.7768 8.7827 9.5943 9.5978 12.0001 12.0016 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 ( 6284 PWs) bands (ev): -48.6009 -48.6009 -26.2749 -26.2749 -24.2078 -24.2078 -24.2057 -24.2057 -6.8272 -6.8270 -6.3871 -6.3796 -6.1766 -6.1678 -6.1305 -6.1214 0.8342 0.8401 1.1071 1.1083 1.5659 1.5678 2.0423 2.0488 2.2231 2.2336 2.3011 2.3024 2.3885 2.4017 2.6271 2.6411 2.7631 2.7835 2.8113 2.8234 3.3019 3.3183 3.3747 3.4020 3.7540 3.7566 4.0024 4.0474 4.0901 4.1146 4.1270 4.1668 4.2133 4.2776 4.3271 4.3539 4.4504 4.4973 4.5420 4.6064 4.6332 4.6634 4.7517 4.7669 5.0068 5.0268 5.1441 5.1827 5.3445 5.3952 5.6864 5.7235 5.8278 5.8419 8.1237 8.1492 8.5105 8.5531 8.6637 8.6660 8.8032 8.8469 9.0033 9.0478 10.3834 10.3880 11.7682 11.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 6308 PWs) bands (ev): -48.6009 -48.6009 -26.2754 -26.2754 -24.2087 -24.2087 -24.2063 -24.2063 -6.6700 -6.6699 -6.3457 -6.3378 -6.3125 -6.3085 -6.1875 -6.1769 1.0400 1.0486 1.2061 1.2089 1.4218 1.4222 2.2040 2.2138 2.2162 2.2223 2.3155 2.3214 2.4520 2.4598 2.4691 2.4724 2.7101 2.7315 2.7461 2.7577 3.0738 3.0869 3.1601 3.1767 3.8017 3.8023 4.0354 4.0954 4.1018 4.1523 4.1623 4.1711 4.2696 4.2786 4.2794 4.3079 4.3606 4.4748 4.6030 4.6307 4.7100 4.7523 4.7595 4.8009 4.9011 4.9254 4.9621 5.0178 5.4804 5.5213 5.5318 5.5338 5.9934 6.0013 8.4343 8.4360 8.4496 8.4765 8.5642 8.5682 9.1049 9.1573 9.1799 9.1813 10.8621 10.8666 11.5138 11.5191 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 ( 6322 PWs) bands (ev): -48.6011 -48.6011 -26.2747 -26.2747 -24.2065 -24.2065 -24.2065 -24.2065 -6.9324 -6.9324 -6.2148 -6.2148 -6.1826 -6.1792 -6.1697 -6.1697 0.8170 0.8171 0.8171 0.8262 1.7613 1.7613 1.9060 1.9060 2.1926 2.2165 2.2192 2.2192 2.6112 2.6112 2.6183 2.6190 2.7538 2.7538 3.1753 3.1753 3.2785 3.2785 3.2796 3.3062 3.8464 3.8464 3.8845 3.8990 4.0657 4.1128 4.1128 4.2386 4.2386 4.2549 4.3419 4.3419 4.4745 4.4745 4.5029 4.5533 4.7531 4.7699 4.7699 4.8709 4.9609 4.9609 5.1607 5.1607 5.3962 5.3962 5.8270 5.8576 5.8994 5.8994 8.3547 8.3547 8.3631 8.3930 8.4509 8.4509 8.8791 8.8817 8.8817 8.9143 9.7474 9.7474 11.9466 11.9498 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 ( 6315 PWs) bands (ev): -48.6010 -48.6010 -26.2752 -26.2752 -24.2080 -24.2079 -24.2065 -24.2065 -6.7651 -6.7648 -6.3702 -6.3602 -6.2018 -6.1922 -6.1738 -6.1696 0.9160 0.9232 1.1238 1.1258 1.5193 1.5201 2.0358 2.0429 2.2273 2.2424 2.2760 2.2828 2.4063 2.4213 2.6078 2.6097 2.7075 2.7234 2.8231 2.8355 3.2370 3.2645 3.2777 3.2795 3.8006 3.8009 4.0159 4.0449 4.0819 4.1038 4.1328 4.2101 4.2197 4.2964 4.3083 4.3124 4.4774 4.5192 4.5235 4.5837 4.6160 4.6550 4.7258 4.7772 4.9409 4.9580 5.0066 5.1216 5.5451 5.5762 5.7705 5.7889 5.8340 5.8473 8.2437 8.2551 8.4208 8.4504 8.7080 8.7209 8.9920 8.9993 9.1062 9.1378 10.3192 10.3195 11.5767 11.5835 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): -48.6008 -48.6008 -26.2757 -26.2757 -24.2087 -24.2087 -24.2072 -24.2072 -6.6204 -6.6201 -6.3425 -6.3352 -6.3097 -6.3055 -6.2214 -6.2117 1.0685 1.0776 1.1770 1.1815 1.3611 1.3636 2.0886 2.0975 2.2385 2.2467 2.3002 2.3006 2.4715 2.4741 2.4851 2.4954 2.6910 2.6993 2.8143 2.8310 3.0714 3.0834 3.1364 3.1459 3.8532 3.8628 4.0388 4.0846 4.0977 4.1187 4.1771 4.1923 4.2528 4.2742 4.3028 4.3213 4.3614 4.4537 4.5307 4.5599 4.6267 4.6678 4.7578 4.7666 4.8421 4.8421 4.9187 4.9238 5.7155 5.7336 5.7747 5.7776 6.0381 6.0435 8.3033 8.3147 8.4343 8.4375 8.8596 8.8853 9.2062 9.2389 9.2406 9.2599 10.5279 10.5295 11.1669 11.1692 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 ( 6299 PWs) bands (ev): -48.6008 -48.6008 -26.2763 -26.2763 -24.2087 -24.2087 -24.2087 -24.2087 -6.5055 -6.5055 -6.3423 -6.3423 -6.3114 -6.3095 -6.2908 -6.2908 1.1172 1.1172 1.1354 1.1457 1.2344 1.2344 1.9457 1.9457 2.3091 2.3178 2.3178 2.3188 2.5339 2.5362 2.5504 2.5504 2.6144 2.6144 2.9236 2.9236 3.0444 3.0499 3.0499 3.0609 3.9391 3.9391 4.0340 4.1052 4.1373 4.1373 4.2028 4.2028 4.2353 4.2950 4.2950 4.3141 4.3857 4.4399 4.4399 4.4800 4.5129 4.5129 4.7022 4.7022 4.7066 4.7515 4.7515 4.7732 6.0807 6.0854 6.1020 6.1020 6.1520 6.1520 8.3702 8.3813 8.3813 8.3945 9.1096 9.1096 9.2993 9.3054 9.3054 9.3267 10.3612 10.3612 10.7704 10.7790 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 6.4564 ev ! total energy = -570.36113158 Ry Harris-Foulkes estimate = -570.36113158 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -319.25137568 Ry hartree contribution = 216.09851241 Ry xc contribution = -172.89605124 Ry ewald contribution = -294.31221706 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3S4.save init_run : 7.17s CPU 17.50s WALL ( 1 calls) electrons : 87.59s CPU 91.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 3.42s WALL ( 1 calls) potinit : 0.48s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 68.48s CPU 70.97s WALL ( 13 calls) sum_band : 11.76s CPU 11.98s WALL ( 13 calls) v_of_rho : 0.40s CPU 1.06s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.36s CPU 0.76s WALL ( 13 calls) newd : 7.57s CPU 7.62s WALL ( 13 calls) mix_rho : 0.29s CPU 1.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.24s WALL ( 270 calls) cegterg : 64.67s CPU 66.88s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.71s WALL ( 130 calls) addusdens : 2.44s CPU 2.44s WALL ( 13 calls) Called by *egterg: h_psi : 31.60s CPU 32.94s WALL ( 462 calls) s_psi : 6.65s CPU 6.83s WALL ( 462 calls) g_psi : 0.05s CPU 0.07s WALL ( 322 calls) cdiaghg : 15.97s CPU 16.26s WALL ( 442 calls) cegterg:over : 5.47s CPU 5.44s WALL ( 322 calls) cegterg:upda : 1.21s CPU 1.28s WALL ( 322 calls) cegterg:last : 0.71s CPU 1.10s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.90s CPU 20.22s WALL ( 462 calls) h_psi:vnl : 11.63s CPU 12.62s WALL ( 462 calls) add_vuspsi : 4.93s CPU 5.10s WALL ( 462 calls) General routines calbec : 9.31s CPU 10.11s WALL ( 592 calls) fft : 0.94s CPU 1.81s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 22.69s CPU 22.89s WALL ( 131708 calls) interpolate : 0.21s CPU 0.27s WALL ( 104 calls) Parallel routines fft_scatter : 15.69s CPU 15.80s WALL ( 132209 calls) PWSCF : 1m43.83s CPU 2m21.76s WALL This run was terminated on: 9:32:53 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=