Program PWSCF v.5.1.1 starts on 1Nov2015 at 11:40:23 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 50 36 10 1869 1137 172 Max 52 37 11 1873 1149 179 Sum 2425 1749 497 89775 54891 8385 bravais-lattice index = 14 lattice parameter (alat) = 10.6845 a.u. unit-cell volume = 1219.7306 (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)= 10.684511 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 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. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 54891 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 304, 84) NL pseudopotentials 0.38 Mb ( 152, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1870) G-vector shells 0.00 Mb ( 457) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 304, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 69.99768, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs total energy = -562.13755511 Ry Harris-Foulkes estimate = -562.27164790 Ry estimated scf accuracy < 0.32963326 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 2.4 total cpu time spent up to now is 63.9 secs total energy = -562.17689665 Ry Harris-Foulkes estimate = -562.25266507 Ry estimated scf accuracy < 0.30582825 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 1.3 total cpu time spent up to now is 68.5 secs total energy = -562.20043548 Ry Harris-Foulkes estimate = -562.20924915 Ry estimated scf accuracy < 0.02601810 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 4.3 total cpu time spent up to now is 76.9 secs total energy = -562.20450831 Ry Harris-Foulkes estimate = -562.20684170 Ry estimated scf accuracy < 0.00859021 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.6 total cpu time spent up to now is 81.5 secs total energy = -562.20569816 Ry Harris-Foulkes estimate = -562.20571513 Ry estimated scf accuracy < 0.00136269 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.9 total cpu time spent up to now is 87.4 secs total energy = -562.20574587 Ry Harris-Foulkes estimate = -562.20584853 Ry estimated scf accuracy < 0.00059447 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -562.20577018 Ry Harris-Foulkes estimate = -562.20578785 Ry estimated scf accuracy < 0.00004652 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 3.1 total cpu time spent up to now is 98.7 secs total energy = -562.20578389 Ry Harris-Foulkes estimate = -562.20578820 Ry estimated scf accuracy < 0.00001207 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 103.8 secs total energy = -562.20578348 Ry Harris-Foulkes estimate = -562.20578495 Ry estimated scf accuracy < 0.00000440 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-09, avg # of iterations = 2.9 total cpu time spent up to now is 109.7 secs total energy = -562.20578431 Ry Harris-Foulkes estimate = -562.20578429 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.50E-11, avg # of iterations = 2.9 total cpu time spent up to now is 116.2 secs total energy = -562.20578431 Ry Harris-Foulkes estimate = -562.20578433 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-11, avg # of iterations = 2.1 total cpu time spent up to now is 121.9 secs total energy = -562.20578432 Ry Harris-Foulkes estimate = -562.20578432 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 126.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0384 -7.0384 -6.0630 -6.0630 -6.0354 -6.0354 -6.0354 -6.0354 0.9869 0.9869 0.9869 0.9869 1.8335 1.8335 2.6587 2.6587 2.7289 2.7289 2.7289 2.7289 3.2488 3.2488 3.3573 3.3573 3.3573 3.3573 3.7549 3.7549 3.7549 3.7549 3.7944 3.7944 3.7944 3.7944 3.8258 3.8258 4.4385 4.4385 4.4667 4.4667 4.4667 4.4667 4.6489 4.6489 4.6489 4.6489 4.6604 4.6604 4.9544 4.9544 5.0600 5.0600 5.1426 5.1426 5.1426 5.1426 6.1817 6.1817 6.1817 6.1817 6.2037 6.2037 8.2914 8.2914 8.2914 8.2914 8.3283 8.3283 8.5079 8.5079 8.5079 8.5079 8.5867 8.5867 11.7785 11.7785 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 0.2500 ( 6836 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0430 -24.0430 -24.0422 -24.0422 -6.9167 -6.9167 -6.1925 -6.1925 -6.0514 -6.0514 -6.0354 -6.0354 1.1200 1.1200 1.2466 1.2466 2.0098 2.0098 2.4478 2.4478 2.7339 2.7339 2.7838 2.7838 3.0200 3.0200 3.2614 3.2614 3.3009 3.3009 3.4081 3.4081 3.8030 3.8030 3.8365 3.8365 3.8400 3.8400 4.0570 4.0570 4.2814 4.2814 4.3983 4.3983 4.4330 4.4330 4.6080 4.6080 4.6213 4.6213 4.6832 4.6832 4.9690 4.9690 5.0257 5.0257 5.0622 5.0622 5.1507 5.1507 5.7502 5.7502 6.1144 6.1144 6.1297 6.1297 8.0036 8.0036 8.4254 8.4254 8.5180 8.5180 8.6200 8.6200 8.6969 8.6969 9.7376 9.7376 11.6950 11.6950 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 0.0000-0.5000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0439 -24.0422 -24.0422 -6.6988 -6.6988 -6.4344 -6.4344 -6.0508 -6.0508 -6.0354 -6.0354 1.2946 1.2946 1.7677 1.7677 1.9441 1.9441 2.4081 2.4081 2.7146 2.7146 2.7838 2.7838 2.8449 2.8449 2.8512 2.8512 3.2423 3.2423 3.2490 3.2490 3.8619 3.8619 3.8685 3.8685 3.8687 3.8687 4.1925 4.1925 4.2951 4.2951 4.3075 4.3075 4.3793 4.3793 4.5094 4.5094 4.5592 4.5592 4.6010 4.6010 4.9841 4.9841 4.9905 4.9905 5.1245 5.1245 5.1993 5.1993 5.3731 5.3731 6.0469 6.0469 6.0941 6.0941 7.8884 7.8884 8.5065 8.5065 8.6977 8.6977 8.7976 8.7976 8.8314 8.8314 10.7873 10.7873 11.5227 11.5227 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 0.2500 0.2500 ( 6849 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0435 -24.0435 -24.0426 -24.0426 -6.8060 -6.8054 -6.1838 -6.1766 -6.1614 -6.1576 -6.0659 -6.0564 1.2773 1.2993 1.3719 1.3856 2.1411 2.1514 2.2957 2.2959 2.7209 2.7330 2.7901 2.8039 2.9249 2.9384 3.0549 3.0837 3.2346 3.2636 3.4004 3.4190 3.5491 3.5883 3.7608 3.7790 3.9433 3.9503 4.1539 4.1741 4.1970 4.2872 4.3025 4.3116 4.3994 4.4470 4.4947 4.4951 4.6584 4.6831 4.7547 4.8222 4.8540 4.8752 4.9619 4.9828 5.0619 5.0860 5.4434 5.4514 5.4782 5.4946 5.9170 5.9190 6.1388 6.1649 8.1891 8.2504 8.3348 8.3462 8.5266 8.5336 8.6964 8.7884 8.9209 8.9242 10.2031 10.2341 11.8995 11.9069 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 0.2500-0.5000 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1250 -26.1250 -24.0442 -24.0442 -24.0428 -24.0428 -6.6067 -6.6062 -6.3874 -6.3795 -6.1341 -6.1307 -6.0977 -6.0917 1.4132 1.4428 1.7637 1.7701 1.8842 1.8989 2.4388 2.4899 2.6871 2.7310 2.7714 2.7718 2.8294 2.8495 2.8528 2.8778 3.1174 3.1544 3.2204 3.2403 3.6018 3.6087 3.6546 3.6633 3.9785 3.9835 4.1753 4.1863 4.2655 4.2725 4.3304 4.3351 4.3768 4.4038 4.4572 4.5136 4.6308 4.6661 4.7548 4.7666 4.8562 4.8772 4.9503 4.9719 5.0595 5.0639 5.2597 5.2886 5.6033 5.6047 5.8623 5.8762 6.0381 6.0528 8.1760 8.2102 8.4997 8.5307 8.5824 8.5986 8.8198 8.8768 9.0452 9.1115 11.0265 11.0927 11.7864 11.8418 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 = 0.0000-0.5000-0.5000 ( 6872 PWs) bands (ev): -48.4974 -48.4974 -26.1253 -26.1253 -24.0447 -24.0447 -24.0431 -24.0431 -6.4391 -6.4391 -6.3055 -6.3055 -6.2831 -6.2831 -6.1869 -6.1869 1.6033 1.6033 1.7232 1.7232 1.7952 1.7952 2.6898 2.6898 2.7679 2.7679 2.8097 2.8097 2.8551 2.8551 2.8641 2.8641 2.9110 2.9110 3.2212 3.2212 3.3949 3.3949 3.4200 3.4200 4.0083 4.0083 4.2594 4.2594 4.2598 4.2598 4.3392 4.3392 4.4282 4.4282 4.4586 4.4586 4.5212 4.5212 4.8779 4.8779 4.9522 4.9522 4.9700 4.9700 4.9952 4.9952 5.0590 5.0590 5.6804 5.6804 5.7073 5.7073 6.3168 6.3168 8.3851 8.3851 8.4975 8.4975 8.6978 8.6978 9.1206 9.1206 9.1831 9.1831 11.2777 11.2777 11.2809 11.2809 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 = 0.2500 0.2500 0.2500 ( 6881 PWs) bands (ev): -48.4975 -48.4975 -26.1250 -26.1250 -24.0435 -24.0435 -24.0435 -24.0435 -6.7068 -6.7068 -6.1842 -6.1842 -6.1628 -6.1601 -6.1502 -6.1502 1.4097 1.4113 1.4113 1.4537 2.0832 2.0832 2.2314 2.2314 2.7541 2.7541 2.7871 2.7875 2.9616 2.9616 2.9723 2.9874 3.1699 3.1699 3.3438 3.3438 3.5522 3.5833 3.5833 3.6064 4.0661 4.0661 4.1249 4.1272 4.2521 4.2521 4.2559 4.3871 4.3871 4.4035 4.4698 4.4698 4.7355 4.7358 4.7358 4.7979 4.9193 4.9193 4.9442 4.9957 4.9957 5.0411 5.1369 5.1369 5.7847 5.7847 6.0575 6.0639 6.0639 6.0954 8.3714 8.3714 8.3935 8.4420 8.4955 8.4955 8.9854 8.9854 9.0394 9.0730 10.0789 10.0789 11.7238 11.7548 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 = 0.2500 0.2500-0.5000 ( 6834 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0443 -24.0443 -24.0435 -24.0435 -6.5303 -6.5290 -6.3531 -6.3428 -6.1745 -6.1671 -6.1528 -6.1480 1.4532 1.4821 1.6830 1.6948 1.7720 1.7926 2.3105 2.3336 2.7311 2.7768 2.7799 2.8053 2.8878 2.8939 3.0050 3.0063 3.1055 3.1390 3.1505 3.1651 3.5285 3.5350 3.5728 3.5744 4.0082 4.0133 4.1836 4.2169 4.2589 4.2947 4.3043 4.3884 4.4224 4.4289 4.4347 4.4437 4.6770 4.7127 4.7870 4.7890 4.8241 4.8339 4.8959 4.9422 4.9632 4.9678 5.1633 5.2570 5.9123 5.9252 6.0141 6.0143 6.0814 6.0865 8.3571 8.3718 8.3871 8.4392 8.7077 8.7386 9.0318 9.0880 9.2099 9.2523 10.6249 10.6494 11.2242 11.2401 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 = 0.2500-0.5000-0.5000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1256 -26.1256 -24.0447 -24.0447 -24.0439 -24.0439 -6.3906 -6.3906 -6.3002 -6.3002 -6.2789 -6.2789 -6.2110 -6.2110 1.5348 1.5348 1.5921 1.5921 1.6408 1.6408 2.2650 2.2650 2.8233 2.8233 2.8562 2.8562 2.9450 2.9450 2.9574 2.9574 3.1591 3.1591 3.2653 3.2653 3.4032 3.4032 3.4163 3.4163 4.0955 4.0955 4.2104 4.2104 4.2854 4.2854 4.3713 4.3713 4.3836 4.3836 4.4493 4.4493 4.5628 4.5628 4.7969 4.7969 4.8596 4.8596 4.9426 4.9426 4.9520 4.9520 5.0510 5.0510 6.0418 6.0418 6.0562 6.0562 6.4156 6.4156 8.2641 8.2641 8.6269 8.6269 9.0078 9.0078 9.2047 9.2047 9.2761 9.2761 10.7757 10.7761 10.7928 10.7931 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 =-0.5000-0.5000-0.5000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1258 -26.1258 -24.0447 -24.0447 -24.0447 -24.0447 -6.3031 -6.3031 -6.2942 -6.2942 -6.2746 -6.2746 -6.2746 -6.2746 1.4348 1.4348 1.5045 1.5045 1.5045 1.5045 2.0289 2.0289 2.9336 2.9336 2.9336 2.9336 3.0597 3.0597 3.0597 3.0597 3.0779 3.0779 3.3837 3.3837 3.3970 3.3970 3.3970 3.3970 4.1081 4.1081 4.3056 4.3056 4.3370 4.3370 4.3370 4.3370 4.4243 4.4243 4.4243 4.4243 4.6813 4.6813 4.7206 4.7206 4.7206 4.7206 4.8226 4.8226 4.8825 4.8825 4.8825 4.8825 6.4735 6.4735 6.5351 6.5351 6.5351 6.5351 8.5556 8.5556 8.5556 8.5556 9.0838 9.0838 9.1774 9.1774 9.1774 9.1774 10.4439 10.4439 10.4443 10.4454 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 7.2108 ev ! total energy = -562.20578433 Ry Harris-Foulkes estimate = -562.20578432 Ry estimated scf accuracy < 8.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -314.57430847 Ry hartree contribution = 213.16675164 Ry xc contribution = -169.01588218 Ry ewald contribution = -291.78234532 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NbCu3Se4.save init_run : 6.10s CPU 16.44s WALL ( 1 calls) electrons : 78.57s CPU 82.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 2.82s WALL ( 1 calls) potinit : 0.40s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 64.24s CPU 65.82s WALL ( 14 calls) sum_band : 9.57s CPU 9.84s WALL ( 14 calls) v_of_rho : 0.23s CPU 1.16s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.21s CPU 0.77s WALL ( 14 calls) newd : 4.52s CPU 4.63s WALL ( 14 calls) mix_rho : 0.36s CPU 1.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 290 calls) cegterg : 61.74s CPU 63.07s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.92s WALL ( 140 calls) addusdens : 1.64s CPU 1.65s WALL ( 14 calls) Called by *egterg: h_psi : 29.02s CPU 30.00s WALL ( 494 calls) s_psi : 3.82s CPU 3.83s WALL ( 494 calls) g_psi : 0.07s CPU 0.07s WALL ( 344 calls) cdiaghg : 16.71s CPU 16.64s WALL ( 474 calls) cegterg:over : 5.70s CPU 5.62s WALL ( 344 calls) cegterg:upda : 1.40s CPU 1.49s WALL ( 344 calls) cegterg:last : 0.84s CPU 0.88s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 21.27s CPU 21.58s WALL ( 494 calls) h_psi:vnl : 7.68s CPU 8.31s WALL ( 494 calls) add_vuspsi : 3.03s CPU 3.16s WALL ( 494 calls) General routines calbec : 6.44s CPU 6.86s WALL ( 634 calls) fft : 0.68s CPU 1.43s WALL ( 428 calls) ffts : 0.09s CPU 0.09s WALL ( 112 calls) fftw : 23.83s CPU 24.33s WALL ( 139520 calls) interpolate : 0.21s CPU 0.21s WALL ( 112 calls) Parallel routines fft_scatter : 16.72s CPU 17.27s WALL ( 140060 calls) PWSCF : 1m37.33s CPU 2m14.15s WALL This run was terminated on: 11:42:36 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=