Program PWSCF v.5.1.1 starts on 1Nov2015 at 11:28:38 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 34 9 1726 1042 155 Max 49 35 10 1730 1065 160 Sum 2305 1649 465 82951 50541 7497 bravais-lattice index = 14 lattice parameter (alat) = 10.3973 a.u. unit-cell volume = 1123.9792 (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)= 10.397272 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: 82951 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 ( 1730) G-vector shells 0.00 Mb ( 437) 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 45.3 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 = 5.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 59.9 secs total energy = -570.28795729 Ry Harris-Foulkes estimate = -570.45482923 Ry estimated scf accuracy < 0.40877626 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 2.6 total cpu time spent up to now is 67.5 secs total energy = -570.33378031 Ry Harris-Foulkes estimate = -570.40599735 Ry estimated scf accuracy < 0.26861213 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 1.6 total cpu time spent up to now is 73.2 secs total energy = -570.35564846 Ry Harris-Foulkes estimate = -570.36530486 Ry estimated scf accuracy < 0.03050853 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 81.2 secs total energy = -570.36068472 Ry Harris-Foulkes estimate = -570.36185902 Ry estimated scf accuracy < 0.00695020 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 2.6 total cpu time spent up to now is 87.2 secs total energy = -570.36101425 Ry Harris-Foulkes estimate = -570.36121212 Ry estimated scf accuracy < 0.00200001 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 2.9 total cpu time spent up to now is 93.8 secs total energy = -570.36115226 Ry Harris-Foulkes estimate = -570.36135203 Ry estimated scf accuracy < 0.00098915 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.1 total cpu time spent up to now is 99.1 secs total energy = -570.36123335 Ry Harris-Foulkes estimate = -570.36124398 Ry estimated scf accuracy < 0.00003360 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.3 secs total energy = -570.36124748 Ry Harris-Foulkes estimate = -570.36124955 Ry estimated scf accuracy < 0.00000745 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 113.2 secs total energy = -570.36124695 Ry Harris-Foulkes estimate = -570.36124826 Ry estimated scf accuracy < 0.00000382 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 119.9 secs total energy = -570.36124768 Ry Harris-Foulkes estimate = -570.36124766 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 3.1 total cpu time spent up to now is 128.0 secs total energy = -570.36124770 Ry Harris-Foulkes estimate = -570.36124770 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 134.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -48.6174 -48.6174 -26.2889 -26.2889 -24.2200 -24.2200 -24.2200 -24.2200 -7.1682 -7.1682 -6.1414 -6.1414 -6.1028 -6.1028 -6.1028 -6.1028 0.4960 0.4960 0.4960 0.4960 1.5932 1.5932 2.1382 2.1382 2.1382 2.1382 2.1663 2.1663 2.8346 2.8346 2.8732 2.8732 2.8732 2.8732 3.4647 3.4647 3.4892 3.4892 3.4892 3.4892 3.5405 3.5405 3.5405 3.5405 4.2107 4.2107 4.3218 4.3218 4.3218 4.3218 4.4124 4.4124 4.4124 4.4124 4.4719 4.4719 4.8174 4.8174 4.9359 4.9359 4.9359 4.9359 5.0239 5.0239 5.8801 5.8801 5.8801 5.8801 5.9693 5.9693 8.3616 8.3616 8.3616 8.3616 8.3746 8.3746 8.4341 8.4341 8.4341 8.4341 8.4764 8.4764 12.1110 12.1110 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): -48.6173 -48.6173 -26.2892 -26.2892 -24.2209 -24.2209 -24.2200 -24.2200 -7.0885 -7.0885 -6.2128 -6.2128 -6.1241 -6.1241 -6.1031 -6.1031 0.5724 0.5724 0.6604 0.6604 1.6812 1.6812 1.9961 1.9961 2.1825 2.1825 2.2001 2.2001 2.6772 2.6772 2.8215 2.8215 2.8450 2.8450 3.1963 3.1963 3.4721 3.4721 3.4940 3.4940 3.5933 3.5933 3.7849 3.7849 4.1348 4.1348 4.2523 4.2523 4.2876 4.2876 4.3853 4.3853 4.4455 4.4455 4.4885 4.4885 4.7937 4.7937 4.8556 4.8556 4.9836 4.9836 5.0146 5.0146 5.6365 5.6365 5.8530 5.8530 5.9013 5.9013 8.0984 8.0984 8.4481 8.4481 8.5082 8.5082 8.5590 8.5590 8.5770 8.5770 9.1932 9.1932 11.8786 11.8787 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 ( 6323 PWs) bands (ev): -48.6172 -48.6172 -26.2897 -26.2897 -24.2223 -24.2223 -24.2200 -24.2200 -6.9030 -6.9030 -6.4173 -6.4173 -6.1257 -6.1257 -6.1037 -6.1037 0.7211 0.7211 1.0639 1.0639 1.5844 1.5844 1.9950 1.9950 2.2635 2.2635 2.2765 2.2765 2.3832 2.3832 2.7393 2.7393 2.7762 2.7762 2.7943 2.7943 3.4728 3.4728 3.5051 3.5051 3.6597 3.6597 4.0406 4.0406 4.0696 4.0696 4.1783 4.1783 4.2174 4.2174 4.3459 4.3459 4.4312 4.4312 4.4479 4.4479 4.7241 4.7241 4.7653 4.7653 5.0374 5.0374 5.0634 5.0634 5.2746 5.2746 5.8186 5.8186 5.8477 5.8477 7.9442 7.9442 8.5527 8.5527 8.7070 8.7070 8.7868 8.7868 8.7916 8.7916 10.1698 10.1698 11.6109 11.6111 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): -48.6173 -48.6173 -26.2895 -26.2895 -24.2213 -24.2213 -24.2204 -24.2204 -7.0126 -7.0124 -6.2207 -6.2133 -6.1886 -6.1847 -6.1237 -6.1151 0.6837 0.6886 0.7576 0.7610 1.7449 1.7474 1.9286 1.9365 2.1544 2.1698 2.2295 2.2306 2.6227 2.6227 2.6842 2.7115 2.7944 2.8222 3.1848 3.2172 3.2553 3.2740 3.4407 3.4642 3.7049 3.7091 3.8796 3.8854 4.0582 4.1315 4.1428 4.1940 4.2654 4.3004 4.3478 4.3487 4.4251 4.4455 4.5717 4.5747 4.6641 4.7630 4.7952 4.8164 4.9866 4.9930 5.1716 5.2243 5.4000 5.4112 5.7608 5.7704 5.9121 5.9215 8.2150 8.2592 8.3042 8.3102 8.5607 8.5643 8.6274 8.6920 8.7619 8.7678 9.5773 9.5807 11.9840 11.9857 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 ( 6314 PWs) bands (ev): -48.6171 -48.6171 -26.2900 -26.2900 -24.2226 -24.2226 -24.2206 -24.2206 -6.8358 -6.8356 -6.3966 -6.3892 -6.1866 -6.1779 -6.1406 -6.1315 0.8271 0.8330 1.1000 1.1012 1.5584 1.5602 2.0327 2.0392 2.2150 2.2255 2.2929 2.2942 2.3805 2.3937 2.6182 2.6322 2.7546 2.7750 2.8017 2.8138 3.2911 3.3076 3.3636 3.3908 3.7446 3.7473 3.9930 4.0379 4.0804 4.1046 4.1175 4.1572 4.2038 4.2679 4.3173 4.3440 4.4401 4.4872 4.5315 4.5960 4.6228 4.6529 4.7412 4.7564 4.9951 5.0151 5.1325 5.1712 5.3329 5.3836 5.6742 5.7113 5.8154 5.8295 8.1089 8.1344 8.4950 8.5374 8.6491 8.6513 8.7881 8.8317 8.9875 9.0319 10.3660 10.3706 11.7524 11.7561 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): -48.6170 -48.6170 -26.2905 -26.2905 -24.2235 -24.2235 -24.2212 -24.2212 -6.6789 -6.6789 -6.3553 -6.3474 -6.3222 -6.3183 -6.1975 -6.1869 1.0326 1.0412 1.1988 1.2017 1.4143 1.4147 2.1960 2.2052 2.2073 2.2128 2.3072 2.3131 2.4439 2.4517 2.4605 2.4638 2.7003 2.7216 2.7377 2.7493 3.0633 3.0764 3.1494 3.1659 3.7927 3.7932 4.0259 4.0859 4.0922 4.1428 4.1524 4.1611 4.2599 4.2689 4.2696 4.2982 4.3507 4.4648 4.5924 4.6202 4.6994 4.7418 4.7488 4.7903 4.8897 4.9140 4.9510 5.0067 5.4687 5.5095 5.5200 5.5221 5.9807 5.9887 8.4188 8.4205 8.4339 8.4609 8.5499 8.5539 9.0890 9.1413 9.1639 9.1654 10.8449 10.8494 11.4968 11.5021 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): -48.6172 -48.6172 -26.2898 -26.2898 -24.2213 -24.2213 -24.2213 -24.2213 -6.9407 -6.9407 -6.2247 -6.2247 -6.1926 -6.1893 -6.1797 -6.1797 0.8100 0.8101 0.8101 0.8192 1.7536 1.7536 1.8966 1.8966 2.1846 2.2085 2.2112 2.2112 2.6029 2.6029 2.6100 2.6106 2.7454 2.7454 3.1645 3.1645 3.2682 3.2682 3.2693 3.2958 3.8367 3.8367 3.8747 3.8893 4.0563 4.1032 4.1032 4.2290 4.2290 4.2456 4.3321 4.3321 4.4643 4.4643 4.4926 4.5431 4.7426 4.7592 4.7592 4.8603 4.9494 4.9494 5.1493 5.1493 5.3847 5.3847 5.8146 5.8452 5.8870 5.8870 8.3395 8.3395 8.3477 8.3777 8.4365 8.4365 8.8638 8.8665 8.8665 8.8991 9.7305 9.7305 11.9298 11.9366 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): -48.6171 -48.6171 -26.2904 -26.2904 -24.2228 -24.2228 -24.2214 -24.2213 -6.7739 -6.7736 -6.3798 -6.3698 -6.2118 -6.2022 -6.1838 -6.1797 0.9088 0.9160 1.1166 1.1186 1.5117 1.5126 2.0262 2.0333 2.2193 2.2343 2.2679 2.2747 2.3983 2.4132 2.5992 2.6010 2.6992 2.7151 2.8132 2.8254 3.2262 3.2537 3.2671 3.2689 3.7914 3.7918 4.0064 4.0354 4.0722 4.0941 4.1232 4.2005 4.2100 4.2867 4.2986 4.3027 4.4671 4.5089 4.5132 4.5733 4.6056 4.6445 4.7153 4.7666 4.9294 4.9466 4.9953 5.1103 5.5333 5.5644 5.7582 5.7766 5.8217 5.8350 8.2285 8.2399 8.4055 8.4350 8.6933 8.7062 8.9767 8.9839 9.0902 9.1218 10.3023 10.3026 11.5595 11.5663 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 ( 6292 PWs) bands (ev): -48.6169 -48.6169 -26.2909 -26.2909 -24.2235 -24.2235 -24.2221 -24.2221 -6.6295 -6.6293 -6.3522 -6.3449 -6.3194 -6.3152 -6.2313 -6.2216 1.0611 1.0701 1.1697 1.1742 1.3536 1.3561 2.0791 2.0879 2.2304 2.2386 2.2919 2.2923 2.4633 2.4660 2.4769 2.4872 2.6827 2.6910 2.8042 2.8208 3.0610 3.0731 3.1258 3.1354 3.8441 3.8536 4.0293 4.0750 4.0881 4.1091 4.1672 4.1826 4.2431 4.2645 4.2931 4.3116 4.3515 4.4437 4.5202 4.5493 4.6162 4.6573 4.7471 4.7559 4.8311 4.8311 4.9077 4.9127 5.7034 5.7215 5.7625 5.7654 6.0254 6.0308 8.2882 8.2997 8.4185 8.4218 8.8444 8.8701 9.1901 9.2229 9.2246 9.2438 10.5112 10.5127 11.1499 11.1522 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): -48.6169 -48.6169 -26.2914 -26.2914 -24.2235 -24.2235 -24.2235 -24.2235 -6.5149 -6.5149 -6.3519 -6.3519 -6.3212 -6.3192 -6.3006 -6.3006 1.1098 1.1098 1.1279 1.1383 1.2269 1.2269 1.9361 1.9361 2.3009 2.3096 2.3096 2.3106 2.5258 2.5281 2.5423 2.5423 2.6063 2.6063 2.9134 2.9134 3.0341 3.0396 3.0396 3.0506 3.9298 3.9298 4.0247 4.0958 4.1277 4.1277 4.1931 4.1931 4.2255 4.2853 4.2853 4.3044 4.3755 4.4296 4.4296 4.4698 4.5027 4.5027 4.6915 4.6915 4.6962 4.7410 4.7410 4.7628 6.0679 6.0725 6.0892 6.0892 6.1392 6.1392 8.3547 8.3657 8.3657 8.3789 9.0942 9.0942 9.2833 9.2895 9.2895 9.3106 10.3443 10.3443 10.7552 10.7592 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 6.4398 ev ! total energy = -570.36124770 Ry Harris-Foulkes estimate = -570.36124770 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -319.41520633 Ry hartree contribution = 216.15081656 Ry xc contribution = -172.89162460 Ry ewald contribution = -294.20523334 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3S4.save init_run : 6.01s CPU 17.27s WALL ( 1 calls) electrons : 86.16s CPU 89.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 3.35s WALL ( 1 calls) potinit : 0.36s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 67.08s CPU 68.38s WALL ( 13 calls) sum_band : 11.59s CPU 11.86s WALL ( 13 calls) v_of_rho : 0.33s CPU 1.05s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.32s CPU 0.74s WALL ( 13 calls) newd : 7.44s CPU 7.68s WALL ( 13 calls) mix_rho : 0.46s CPU 1.24s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 270 calls) cegterg : 63.55s CPU 64.71s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.70s WALL ( 130 calls) addusdens : 2.43s CPU 2.43s WALL ( 13 calls) Called by *egterg: h_psi : 30.99s CPU 32.18s WALL ( 466 calls) s_psi : 6.63s CPU 6.69s WALL ( 466 calls) g_psi : 0.06s CPU 0.10s WALL ( 326 calls) cdiaghg : 15.77s CPU 15.83s WALL ( 446 calls) cegterg:over : 5.15s CPU 5.07s WALL ( 326 calls) cegterg:upda : 1.19s CPU 1.26s WALL ( 326 calls) cegterg:last : 0.70s CPU 0.74s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.27s CPU 19.54s WALL ( 466 calls) h_psi:vnl : 11.64s CPU 12.54s WALL ( 466 calls) add_vuspsi : 4.92s CPU 5.09s WALL ( 466 calls) General routines calbec : 9.34s CPU 9.99s WALL ( 596 calls) fft : 0.78s CPU 1.56s WALL ( 397 calls) ffts : 0.05s CPU 0.05s WALL ( 104 calls) fftw : 22.06s CPU 22.06s WALL ( 131456 calls) interpolate : 0.19s CPU 0.25s WALL ( 104 calls) Parallel routines fft_scatter : 15.37s CPU 14.97s WALL ( 131957 calls) PWSCF : 1m43.70s CPU 2m21.03s WALL This run was terminated on: 11:30:58 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=