Program PWSCF v.5.1.1 starts on 30Oct2015 at 0: 1: 6 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 48 35 10 1764 1071 162 Max 49 36 11 1771 1087 165 Sum 2337 1685 481 84823 51867 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.4865 a.u. unit-cell volume = 1153.1549 (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)= 10.486467 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: 84823 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 274, 84) NL pseudopotentials 0.57 Mb ( 137, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1771) G-vector shells 0.00 Mb ( 434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 274, 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 44.6 secs per-process dynamical memory: 51.6 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 = 4.69E-04, avg # of iterations = 2.4 total cpu time spent up to now is 59.7 secs total energy = -570.30129957 Ry Harris-Foulkes estimate = -570.44951092 Ry estimated scf accuracy < 0.37010467 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 68.3 secs total energy = -570.33753960 Ry Harris-Foulkes estimate = -570.40096698 Ry estimated scf accuracy < 0.23568592 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 1.6 total cpu time spent up to now is 74.1 secs total energy = -570.35673455 Ry Harris-Foulkes estimate = -570.36611931 Ry estimated scf accuracy < 0.03066975 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.7 total cpu time spent up to now is 82.1 secs total energy = -570.36161497 Ry Harris-Foulkes estimate = -570.36256994 Ry estimated scf accuracy < 0.00618553 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-06, avg # of iterations = 2.5 total cpu time spent up to now is 88.1 secs total energy = -570.36185898 Ry Harris-Foulkes estimate = -570.36206019 Ry estimated scf accuracy < 0.00203634 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 2.9 total cpu time spent up to now is 94.8 secs total energy = -570.36199929 Ry Harris-Foulkes estimate = -570.36218316 Ry estimated scf accuracy < 0.00084322 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.8 total cpu time spent up to now is 100.4 secs total energy = -570.36207625 Ry Harris-Foulkes estimate = -570.36208510 Ry estimated scf accuracy < 0.00002789 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 108.8 secs total energy = -570.36208789 Ry Harris-Foulkes estimate = -570.36209073 Ry estimated scf accuracy < 0.00000770 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 115.4 secs total energy = -570.36208807 Ry Harris-Foulkes estimate = -570.36208910 Ry estimated scf accuracy < 0.00000305 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 122.1 secs total energy = -570.36208867 Ry Harris-Foulkes estimate = -570.36208867 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.4 total cpu time spent up to now is 129.4 secs total energy = -570.36208871 Ry Harris-Foulkes estimate = -570.36208870 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -48.9714 -48.9714 -26.6268 -26.6268 -24.5536 -24.5536 -24.5536 -24.5536 -7.3671 -7.3671 -6.3891 -6.3891 -6.3522 -6.3522 -6.3522 -6.3522 0.3161 0.3161 0.3161 0.3161 1.3843 1.3843 1.9343 1.9343 1.9343 1.9343 1.9611 1.9611 2.6168 2.6168 2.6556 2.6556 2.6556 2.6556 3.2115 3.2115 3.2354 3.2354 3.2354 3.2354 3.3417 3.3417 3.3417 3.3417 3.9649 3.9649 4.0836 4.0836 4.0836 4.0836 4.1703 4.1703 4.1703 4.1703 4.2370 4.2370 4.5673 4.5673 4.6887 4.6887 4.6887 4.6887 4.7737 4.7737 5.5750 5.5750 5.5750 5.5750 5.6652 5.6652 8.0293 8.0293 8.0293 8.0293 8.0762 8.0762 8.1018 8.1018 8.1296 8.1296 8.1296 8.1296 11.7344 11.7344 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 ( 6507 PWs) bands (ev): -48.9716 -48.9716 -26.6271 -26.6271 -24.5544 -24.5544 -24.5536 -24.5536 -7.2918 -7.2918 -6.4558 -6.4558 -6.3724 -6.3724 -6.3525 -6.3525 0.3887 0.3887 0.4772 0.4772 1.4731 1.4731 1.7890 1.7890 1.9771 1.9771 1.9937 1.9937 2.4684 2.4684 2.6055 2.6055 2.6287 2.6287 2.9570 2.9570 3.2144 3.2144 3.2355 3.2355 3.3911 3.3911 3.5648 3.5648 3.9030 3.9030 4.0132 4.0132 4.0613 4.0613 4.1400 4.1400 4.2101 4.2101 4.2461 4.2461 4.5439 4.5439 4.6075 4.6075 4.7322 4.7322 4.7613 4.7613 5.3394 5.3394 5.5543 5.5543 5.6031 5.6031 7.7813 7.7813 8.1212 8.1212 8.1722 8.1722 8.2452 8.2452 8.2664 8.2664 8.8154 8.8154 11.5207 11.5208 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 ( 6495 PWs) bands (ev): -48.9715 -48.9715 -26.6276 -26.6276 -24.5556 -24.5556 -24.5536 -24.5536 -7.1178 -7.1178 -6.6467 -6.6467 -6.3740 -6.3740 -6.3530 -6.3530 0.5290 0.5290 0.8757 0.8757 1.3882 1.3882 1.7676 1.7676 2.0553 2.0553 2.0674 2.0674 2.1887 2.1887 2.5047 2.5047 2.5607 2.5607 2.5802 2.5802 3.2062 3.2062 3.2369 3.2369 3.4549 3.4549 3.8200 3.8200 3.8441 3.8441 3.9576 3.9576 3.9860 3.9860 4.1141 4.1141 4.1986 4.1986 4.2122 4.2122 4.4711 4.4711 4.5118 4.5118 4.7753 4.7753 4.8066 4.8066 4.9914 4.9914 5.5273 5.5273 5.5569 5.5569 7.6290 7.6290 8.2397 8.2397 8.3523 8.3523 8.4609 8.4609 8.4673 8.4673 9.7720 9.7720 11.2683 11.2683 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 ( 6492 PWs) bands (ev): -48.9715 -48.9715 -26.6274 -26.6274 -24.5548 -24.5547 -24.5540 -24.5540 -7.2201 -7.2199 -6.4635 -6.4566 -6.4328 -6.4292 -6.3717 -6.3638 0.4967 0.5017 0.5716 0.5751 1.5415 1.5442 1.7147 1.7224 1.9490 1.9635 2.0220 2.0234 2.4155 2.4159 2.4740 2.5007 2.5798 2.6071 2.9396 2.9706 3.0133 3.0310 3.1803 3.2025 3.4940 3.4966 3.6532 3.6576 3.8355 3.9020 3.9093 3.9739 4.0371 4.0673 4.1138 4.1159 4.1843 4.2005 4.3242 4.3275 4.4176 4.5151 4.5484 4.5678 4.7272 4.7328 4.9141 4.9662 5.1143 5.1265 5.4700 5.4808 5.6135 5.6221 7.8978 7.9418 7.9726 7.9801 8.2394 8.2443 8.3025 8.3604 8.4416 8.4473 9.1891 9.1931 11.6155 11.6186 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 ( 6466 PWs) bands (ev): -48.9714 -48.9714 -26.6278 -26.6278 -24.5559 -24.5559 -24.5541 -24.5541 -7.0542 -7.0540 -6.6277 -6.6208 -6.4315 -6.4236 -6.3871 -6.3788 0.6329 0.6388 0.9100 0.9114 1.3623 1.3639 1.8058 1.8122 2.0064 2.0161 2.0835 2.0849 2.1845 2.1981 2.4021 2.4169 2.5409 2.5590 2.5739 2.5844 3.0370 3.0540 3.1017 3.1276 3.5315 3.5355 3.7729 3.8155 3.8548 3.8754 3.8926 3.9351 3.9801 4.0411 4.0877 4.1105 4.1970 4.2484 4.2816 4.3508 4.3740 4.4058 4.4899 4.5067 4.7284 4.7486 4.8593 4.8987 5.0676 5.1170 5.3914 5.4287 5.5278 5.5424 7.7867 7.8110 8.1551 8.1943 8.3337 8.3358 8.4669 8.5084 8.6473 8.6890 9.9650 9.9697 11.3811 11.3883 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 ( 6466 PWs) bands (ev): -48.9713 -48.9713 -26.6283 -26.6283 -24.5566 -24.5566 -24.5546 -24.5546 -6.9066 -6.9066 -6.5908 -6.5835 -6.5592 -6.5556 -6.4387 -6.4291 0.8348 0.8435 1.0068 1.0098 1.2199 1.2199 1.9766 1.9827 1.9856 1.9938 2.0989 2.1044 2.2418 2.2495 2.2522 2.2560 2.4727 2.4920 2.5266 2.5382 2.8135 2.8261 2.8941 2.9099 3.5813 3.5825 3.8004 3.8600 3.8653 3.9201 3.9239 3.9272 4.0322 4.0413 4.0432 4.0724 4.1155 4.2274 4.3390 4.3687 4.4441 4.4870 4.4947 4.5368 4.6296 4.6546 4.6853 4.7409 5.1956 5.2379 5.2475 5.2485 5.6960 5.7031 8.0766 8.0830 8.0948 8.1160 8.2438 8.2468 8.7505 8.8006 8.8240 8.8257 10.4446 10.4494 11.0979 11.1033 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 ( 6487 PWs) bands (ev): -48.9715 -48.9715 -26.6277 -26.6277 -24.5548 -24.5548 -24.5548 -24.5548 -7.1521 -7.1521 -6.4675 -6.4675 -6.4368 -6.4337 -6.4244 -6.4244 0.6211 0.6213 0.6213 0.6305 1.5585 1.5585 1.6742 1.6742 1.9784 2.0008 2.0033 2.0033 2.3960 2.3960 2.4031 2.4041 2.5332 2.5332 2.9117 2.9117 3.0222 3.0222 3.0241 3.0496 3.6142 3.6142 3.6506 3.6655 3.8342 3.8761 3.8761 4.0014 4.0014 4.0244 4.0988 4.0988 4.2221 4.2221 4.2444 4.2972 4.4938 4.5066 4.5066 4.6093 4.6890 4.6890 4.8772 4.8772 5.1197 5.1197 5.5211 5.5514 5.5942 5.5942 8.0092 8.0092 8.0147 8.0430 8.1280 8.1280 8.5352 8.5380 8.5380 8.5691 9.3456 9.3456 11.5507 11.5567 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 ( 6487 PWs) bands (ev): -48.9714 -48.9714 -26.6281 -26.6281 -24.5560 -24.5560 -24.5548 -24.5548 -6.9955 -6.9952 -6.6124 -6.6031 -6.4551 -6.4462 -6.4284 -6.4246 0.7140 0.7212 0.9254 0.9277 1.3155 1.3166 1.8022 1.8093 2.0105 2.0241 2.0586 2.0652 2.2005 2.2157 2.3877 2.3884 2.4887 2.5047 2.5783 2.5880 2.9705 2.9977 3.0154 3.0168 3.5791 3.5803 3.7855 3.8132 3.8456 3.8665 3.8981 3.9747 3.9810 4.0582 4.0690 4.0741 4.2194 4.2625 4.2649 4.3239 4.3565 4.3951 4.4666 4.5162 4.6680 4.6838 4.7259 4.8403 5.2634 5.2936 5.4751 5.4923 5.5367 5.5500 7.8995 7.9102 8.0707 8.0993 8.3789 8.3910 8.6484 8.6545 8.7445 8.7747 9.9124 9.9125 11.1625 11.1694 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 ( 6473 PWs) bands (ev): -48.9713 -48.9713 -26.6286 -26.6286 -24.5566 -24.5566 -24.5554 -24.5554 -6.8595 -6.8592 -6.5879 -6.5812 -6.5567 -6.5529 -6.4719 -6.4631 0.8655 0.8745 0.9779 0.9826 1.1598 1.1625 1.8549 1.8632 2.0179 2.0251 2.0815 2.0820 2.2603 2.2629 2.2731 2.2837 2.4730 2.4814 2.5663 2.5817 2.8133 2.8250 2.8756 2.8841 3.6317 3.6400 3.8067 3.8497 3.8609 3.8821 3.9373 3.9563 4.0162 4.0354 4.0653 4.0846 4.1149 4.2045 4.2668 4.2954 4.3649 4.4039 4.4896 4.4995 4.5752 4.5755 4.6466 4.6501 5.4250 5.4428 5.4835 5.4868 5.7390 5.7436 7.9622 7.9740 8.0796 8.0827 8.5197 8.5434 8.8465 8.8807 8.8824 8.8982 10.1245 10.1257 10.7552 10.7576 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 ( 6479 PWs) bands (ev): -48.9713 -48.9713 -26.6290 -26.6290 -24.5567 -24.5566 -24.5566 -24.5566 -6.7502 -6.7502 -6.5882 -6.5882 -6.5586 -6.5567 -6.5397 -6.5397 0.9192 0.9192 0.9367 0.9473 1.0361 1.0361 1.7172 1.7172 2.0865 2.0938 2.0938 2.0942 2.3215 2.3224 2.3370 2.3370 2.4002 2.4002 2.6698 2.6698 2.7881 2.7934 2.7934 2.8051 3.7101 3.7101 3.8047 3.8754 3.9004 3.9004 3.9650 3.9650 3.9944 4.0556 4.0556 4.0714 4.1319 4.1842 4.1842 4.2230 4.2569 4.2569 4.4415 4.4415 4.4420 4.4884 4.4884 4.5097 5.7774 5.7816 5.7978 5.7978 5.8484 5.8484 8.0228 8.0335 8.0335 8.0462 8.7643 8.7643 8.9387 8.9456 8.9456 8.9655 9.9592 9.9592 10.3594 10.3691 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 7.0147 ev ! total energy = -570.36208872 Ry Harris-Foulkes estimate = -570.36208871 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -324.68496957 Ry hartree contribution = 218.09953107 Ry xc contribution = -172.81430190 Ry ewald contribution = -290.96234831 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3S4.save init_run : 5.96s CPU 17.82s WALL ( 1 calls) electrons : 89.65s CPU 94.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 3.13s WALL ( 1 calls) potinit : 0.53s CPU 1.50s WALL ( 1 calls) Called by electrons: c_bands : 69.28s CPU 71.50s WALL ( 13 calls) sum_band : 12.59s CPU 12.90s WALL ( 13 calls) v_of_rho : 0.38s CPU 1.16s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.36s CPU 0.75s WALL ( 13 calls) newd : 7.73s CPU 8.21s WALL ( 13 calls) mix_rho : 0.33s CPU 1.22s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 270 calls) cegterg : 65.57s CPU 67.65s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.71s WALL ( 130 calls) addusdens : 2.68s CPU 2.68s WALL ( 13 calls) Called by *egterg: h_psi : 32.71s CPU 33.88s WALL ( 458 calls) s_psi : 6.72s CPU 6.76s WALL ( 458 calls) g_psi : 0.07s CPU 0.09s WALL ( 318 calls) cdiaghg : 15.28s CPU 16.30s WALL ( 438 calls) cegterg:over : 5.47s CPU 5.43s WALL ( 318 calls) cegterg:upda : 1.21s CPU 1.29s WALL ( 318 calls) cegterg:last : 0.72s CPU 0.76s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 20.71s CPU 20.99s WALL ( 458 calls) h_psi:vnl : 11.95s CPU 12.80s WALL ( 458 calls) add_vuspsi : 5.07s CPU 5.20s WALL ( 458 calls) General routines calbec : 9.62s CPU 10.22s WALL ( 588 calls) fft : 0.90s CPU 1.64s WALL ( 397 calls) ffts : 0.08s CPU 0.11s WALL ( 104 calls) fftw : 23.68s CPU 24.06s WALL ( 132572 calls) interpolate : 0.17s CPU 0.23s WALL ( 104 calls) Parallel routines fft_scatter : 17.10s CPU 17.57s WALL ( 133073 calls) PWSCF : 1m45.10s CPU 2m25.49s WALL This run was terminated on: 0: 3:31 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=