Program PWSCF v.5.1.1 starts on 29Oct2015 at 11:39:50 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) = 10.3937 a.u. unit-cell volume = 1122.8152 (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)= 10.393682 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 42.1 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 = 5.34E-04, avg # of iterations = 2.2 total cpu time spent up to now is 56.9 secs total energy = -570.28587433 Ry Harris-Foulkes estimate = -570.45569022 Ry estimated scf accuracy < 0.41505782 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.6 total cpu time spent up to now is 64.4 secs total energy = -570.33316131 Ry Harris-Foulkes estimate = -570.40631462 Ry estimated scf accuracy < 0.27168337 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 1.6 total cpu time spent up to now is 70.1 secs total energy = -570.35528981 Ry Harris-Foulkes estimate = -570.36498611 Ry estimated scf accuracy < 0.03050818 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 4.1 total cpu time spent up to now is 78.6 secs total energy = -570.36034793 Ry Harris-Foulkes estimate = -570.36153865 Ry estimated scf accuracy < 0.00693357 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-06, avg # of iterations = 1.9 total cpu time spent up to now is 84.2 secs total energy = -570.36070720 Ry Harris-Foulkes estimate = -570.36088647 Ry estimated scf accuracy < 0.00195746 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 3.1 total cpu time spent up to now is 90.9 secs total energy = -570.36083623 Ry Harris-Foulkes estimate = -570.36102992 Ry estimated scf accuracy < 0.00096869 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.2 total cpu time spent up to now is 96.1 secs total energy = -570.36091461 Ry Harris-Foulkes estimate = -570.36092531 Ry estimated scf accuracy < 0.00003325 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 104.3 secs total energy = -570.36092852 Ry Harris-Foulkes estimate = -570.36093055 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 110.4 secs total energy = -570.36092797 Ry Harris-Foulkes estimate = -570.36092919 Ry estimated scf accuracy < 0.00000355 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.2 secs total energy = -570.36092867 Ry Harris-Foulkes estimate = -570.36092866 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.61E-11, avg # of iterations = 2.9 total cpu time spent up to now is 125.0 secs total energy = -570.36092869 Ry Harris-Foulkes estimate = -570.36092869 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 131.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -48.5923 -48.5923 -26.2682 -26.2682 -24.2005 -24.2005 -24.2005 -24.2005 -7.1686 -7.1686 -6.1378 -6.1378 -6.0986 -6.0986 -6.0986 -6.0986 0.4904 0.4904 0.4904 0.4904 1.6018 1.6018 2.1357 2.1357 2.1357 2.1357 2.1635 2.1635 2.8358 2.8358 2.8744 2.8744 2.8744 2.8744 3.4752 3.4752 3.5000 3.5000 3.5000 3.5000 3.5484 3.5484 3.5484 3.5484 4.2161 4.2161 4.3287 4.3287 4.3287 4.3287 4.4181 4.4181 4.4181 4.4181 4.4788 4.4788 4.8288 4.8288 4.9456 4.9456 4.9456 4.9456 5.0387 5.0387 5.8853 5.8853 5.8853 5.8853 5.9746 5.9746 8.3846 8.3846 8.3846 8.3846 8.4002 8.4002 8.4593 8.4593 8.4593 8.4593 8.4934 8.4934 12.1299 12.1299 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): -48.5921 -48.5921 -26.2685 -26.2685 -24.2014 -24.2014 -24.2005 -24.2005 -7.0888 -7.0888 -6.2089 -6.2089 -6.1201 -6.1201 -6.0989 -6.0989 0.5664 0.5664 0.6549 0.6549 1.6884 1.6884 1.9945 1.9945 2.1803 2.1803 2.1977 2.1977 2.6790 2.6790 2.8225 2.8225 2.8460 2.8460 3.2052 3.2052 3.4824 3.4824 3.5045 3.5045 3.6013 3.6013 3.7948 3.7948 4.1413 4.1413 4.2587 4.2587 4.2948 4.2948 4.3907 4.3907 4.4524 4.4524 4.4949 4.4949 4.8031 4.8031 4.8640 4.8640 4.9946 4.9946 5.0284 5.0284 5.6425 5.6425 5.8605 5.8605 5.9086 5.9086 8.1207 8.1207 8.4714 8.4714 8.5312 8.5312 8.5839 8.5839 8.6028 8.6028 9.2130 9.2130 11.8948 11.8948 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): -48.5920 -48.5920 -26.2690 -26.2690 -24.2028 -24.2028 -24.2005 -24.2005 -6.9037 -6.9037 -6.4129 -6.4129 -6.1218 -6.1218 -6.0995 -6.0995 0.7141 0.7141 1.0590 1.0590 1.5810 1.5810 2.0024 2.0024 2.2619 2.2619 2.2747 2.2747 2.3861 2.3861 2.7473 2.7473 2.7785 2.7785 2.7950 2.7950 3.4824 3.4824 3.5149 3.5149 3.6684 3.6684 4.0476 4.0476 4.0795 4.0795 4.1859 4.1859 4.2244 4.2244 4.3527 4.3527 4.4386 4.4386 4.4550 4.4550 4.7303 4.7303 4.7713 4.7713 5.0498 5.0498 5.0749 5.0749 5.2821 5.2821 5.8290 5.8290 5.8578 5.8578 7.9665 7.9665 8.5784 8.5784 8.7300 8.7300 8.8126 8.8126 8.8178 8.8178 10.1875 10.1875 11.6224 11.6224 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): -48.5921 -48.5921 -26.2688 -26.2688 -24.2018 -24.2018 -24.2009 -24.2009 -7.0129 -7.0127 -6.2171 -6.2096 -6.1844 -6.1805 -6.1196 -6.1110 0.6778 0.6826 0.7522 0.7555 1.7496 1.7519 1.9300 1.9378 2.1516 2.1669 2.2275 2.2286 2.6249 2.6250 2.6856 2.7127 2.7952 2.8230 3.1941 3.2268 3.2631 3.2816 3.4505 3.4741 3.7142 3.7181 3.8897 3.8954 4.0653 4.1384 4.1490 4.2013 4.2722 4.3066 4.3547 4.3552 4.4314 4.4513 4.5776 4.5810 4.6717 4.7710 4.8035 4.8251 5.0004 5.0073 5.1827 5.2355 5.4069 5.4181 5.7695 5.7790 5.9202 5.9294 8.2375 8.2817 8.3285 8.3341 8.5857 8.5888 8.6523 8.7161 8.7878 8.7935 9.5965 9.5999 12.0002 12.0015 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): -48.5918 -48.5918 -26.2693 -26.2693 -24.2031 -24.2031 -24.2011 -24.2011 -6.8364 -6.8362 -6.3924 -6.3849 -6.1828 -6.1741 -6.1364 -6.1273 0.8206 0.8264 1.0953 1.0965 1.5554 1.5573 2.0398 2.0463 2.2126 2.2227 2.2918 2.2931 2.3833 2.3965 2.6225 2.6363 2.7551 2.7755 2.8078 2.8197 3.2992 3.3158 3.3722 3.3996 3.7537 3.7566 4.0004 4.0450 4.0896 4.1143 4.1244 4.1659 4.2110 4.2752 4.3245 4.3510 4.4468 4.4945 4.5371 4.6029 4.6288 4.6593 4.7476 4.7630 5.0084 5.0275 5.1407 5.1788 5.3440 5.3943 5.6848 5.7219 5.8267 5.8407 8.1322 8.1576 8.5194 8.5615 8.6741 8.6765 8.8154 8.8588 9.0141 9.0583 10.3836 10.3882 11.7665 11.7694 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): -48.5919 -48.5919 -26.2698 -26.2698 -24.2040 -24.2040 -24.2017 -24.2017 -6.6794 -6.6793 -6.3519 -6.3439 -6.3182 -6.3143 -6.1928 -6.1822 1.0278 1.0365 1.1946 1.1974 1.4116 1.4120 2.1918 2.2018 2.2117 2.2182 2.3075 2.3133 2.4455 2.4533 2.4641 2.4673 2.7089 2.7307 2.7377 2.7491 3.0699 3.0827 3.1568 3.1733 3.8010 3.8013 4.0323 4.0922 4.0999 4.1506 4.1614 4.1704 4.2674 4.2772 4.2784 4.3061 4.3581 4.4723 4.5981 4.6264 4.7048 4.7469 4.7553 4.7958 4.9030 4.9267 4.9575 5.0131 5.4796 5.5208 5.5311 5.5326 5.9963 6.0042 8.4417 8.4463 8.4601 8.4838 8.5748 8.5788 9.1177 9.1697 9.1929 9.1943 10.8613 10.8657 11.5110 11.5162 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): -48.5920 -48.5920 -26.2691 -26.2691 -24.2018 -24.2018 -24.2018 -24.2018 -6.9409 -6.9409 -6.2212 -6.2212 -6.1885 -6.1851 -6.1755 -6.1755 0.8045 0.8045 0.8045 0.8136 1.7536 1.7536 1.9032 1.9032 2.1821 2.2058 2.2085 2.2085 2.6047 2.6047 2.6119 2.6126 2.7458 2.7458 3.1745 3.1745 3.2758 3.2758 3.2769 3.3036 3.8463 3.8463 3.8844 3.8994 4.0631 4.1100 4.1100 4.2357 4.2357 4.2525 4.3391 4.3391 4.4703 4.4703 4.4975 4.5486 4.7504 4.7667 4.7667 4.8681 4.9631 4.9631 5.1566 5.1566 5.3964 5.3964 5.8239 5.8542 5.8961 5.8961 8.3642 8.3642 8.3725 8.4021 8.4606 8.4606 8.8898 8.8919 8.8919 8.9246 9.7486 9.7486 11.9466 11.9496 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): -48.5919 -48.5919 -26.2696 -26.2696 -24.2033 -24.2033 -24.2019 -24.2019 -6.7742 -6.7739 -6.3757 -6.3657 -6.2080 -6.1983 -6.1797 -6.1755 0.9030 0.9101 1.1123 1.1144 1.5096 1.5105 2.0339 2.0410 2.2168 2.2316 2.2660 2.2729 2.4002 2.4153 2.6019 2.6039 2.6994 2.7152 2.8202 2.8330 3.2338 3.2616 3.2749 3.2765 3.8003 3.8005 4.0142 4.0437 4.0807 4.1024 4.1305 4.2075 4.2174 4.2937 4.3058 4.3099 4.4727 4.5151 4.5184 4.5789 4.6116 4.6514 4.7225 4.7740 4.9423 4.9571 5.0035 5.1167 5.5457 5.5768 5.7705 5.7883 5.8331 5.8465 8.2529 8.2644 8.4304 8.4597 8.7195 8.7323 9.0042 9.0116 9.1165 9.1480 10.3189 10.3194 11.5771 11.5837 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): -48.5917 -48.5917 -26.2701 -26.2701 -24.2040 -24.2040 -24.2026 -24.2026 -6.6296 -6.6293 -6.3487 -6.3414 -6.3154 -6.3113 -6.2269 -6.2172 1.0573 1.0663 1.1664 1.1710 1.3520 1.3546 2.0873 2.0962 2.2264 2.2344 2.2905 2.2909 2.4647 2.4671 2.4780 2.4883 2.6824 2.6907 2.8122 2.8290 3.0674 3.0792 3.1329 3.1424 3.8519 3.8616 4.0374 4.0833 4.0948 4.1163 4.1759 4.1904 4.2509 4.2722 4.3001 4.3191 4.3579 4.4497 4.5256 4.5544 4.6221 4.6628 4.7536 4.7624 4.8403 4.8411 4.9154 4.9195 5.7163 5.7342 5.7754 5.7782 6.0409 6.0462 8.3129 8.3244 8.4454 8.4485 8.8706 8.8962 9.2183 9.2513 9.2532 9.2720 10.5269 10.5287 11.1656 11.1679 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): -48.5918 -48.5918 -26.2707 -26.2707 -24.2041 -24.2041 -24.2041 -24.2041 -6.5142 -6.5142 -6.3486 -6.3486 -6.3172 -6.3153 -6.2968 -6.2968 1.1081 1.1081 1.1262 1.1366 1.2264 1.2264 1.9464 1.9464 2.2972 2.3057 2.3057 2.3066 2.5256 2.5280 2.5421 2.5421 2.6057 2.6057 2.9203 2.9203 3.0407 3.0458 3.0458 3.0571 3.9373 3.9373 4.0312 4.1035 4.1346 4.1346 4.2004 4.2004 4.2335 4.2927 4.2927 4.3108 4.3806 4.4354 4.4354 4.4745 4.5083 4.5083 4.7005 4.7007 4.7007 4.7476 4.7476 4.7675 6.0832 6.0877 6.1043 6.1043 6.1544 6.1544 8.3821 8.3932 8.3932 8.4063 9.1207 9.1207 9.3107 9.3166 9.3166 9.3381 10.3621 10.3621 10.7721 10.7804 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 6.4593 ev ! total energy = -570.36092869 Ry Harris-Foulkes estimate = -570.36092869 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -319.89921934 Ry hartree contribution = 216.42045107 Ry xc contribution = -172.90670108 Ry ewald contribution = -293.97545935 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3S4.save init_run : 6.14s CPU 16.89s WALL ( 1 calls) electrons : 86.52s CPU 89.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 3.13s WALL ( 1 calls) potinit : 0.21s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 67.49s CPU 68.86s WALL ( 13 calls) sum_band : 11.56s CPU 11.94s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.86s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.53s WALL ( 13 calls) newd : 7.25s CPU 7.52s WALL ( 13 calls) mix_rho : 0.50s CPU 1.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 270 calls) cegterg : 63.93s CPU 65.17s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.72s WALL ( 130 calls) addusdens : 2.45s CPU 2.47s WALL ( 13 calls) Called by *egterg: h_psi : 31.05s CPU 32.21s WALL ( 466 calls) s_psi : 6.63s CPU 6.66s WALL ( 466 calls) g_psi : 0.06s CPU 0.06s WALL ( 326 calls) cdiaghg : 16.01s CPU 16.02s WALL ( 446 calls) cegterg:over : 5.22s CPU 5.15s WALL ( 326 calls) cegterg:upda : 1.18s CPU 1.28s WALL ( 326 calls) cegterg:last : 0.74s CPU 0.77s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.29s CPU 19.57s WALL ( 466 calls) h_psi:vnl : 11.69s CPU 12.54s WALL ( 466 calls) add_vuspsi : 4.97s CPU 5.18s WALL ( 466 calls) General routines calbec : 9.36s CPU 9.97s WALL ( 596 calls) fft : 0.59s CPU 1.47s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 21.94s CPU 22.10s WALL ( 131788 calls) interpolate : 0.12s CPU 0.20s WALL ( 104 calls) Parallel routines fft_scatter : 14.43s CPU 14.75s WALL ( 132289 calls) PWSCF : 1m41.66s CPU 2m17.79s WALL This run was terminated on: 11:42: 7 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=