Program PWSCF v.5.1.1 starts on 3Nov2015 at 3:26:47 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 1852 1128 172 Max 51 37 11 1855 1140 179 Sum 2409 1741 497 88951 54435 8385 bravais-lattice index = 14 lattice parameter (alat) = 10.6543 a.u. unit-cell volume = 1209.4049 (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)= 10.654275 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: 88951 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 54435 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 312, 84) NL pseudopotentials 0.39 Mb ( 156, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1854) G-vector shells 0.00 Mb ( 464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 312, 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: 49.2 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 = 4.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs total energy = -562.13049793 Ry Harris-Foulkes estimate = -562.27176740 Ry estimated scf accuracy < 0.34456964 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.5 total cpu time spent up to now is 64.5 secs total energy = -562.17349692 Ry Harris-Foulkes estimate = -562.25300590 Ry estimated scf accuracy < 0.32002746 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 1.3 total cpu time spent up to now is 70.4 secs total energy = -562.19813861 Ry Harris-Foulkes estimate = -562.20715731 Ry estimated scf accuracy < 0.02625188 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 4.4 total cpu time spent up to now is 79.9 secs total energy = -562.20224840 Ry Harris-Foulkes estimate = -562.20482831 Ry estimated scf accuracy < 0.00935079 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.6 total cpu time spent up to now is 84.5 secs total energy = -562.20356560 Ry Harris-Foulkes estimate = -562.20360042 Ry estimated scf accuracy < 0.00141625 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 89.9 secs total energy = -562.20364047 Ry Harris-Foulkes estimate = -562.20370033 Ry estimated scf accuracy < 0.00038488 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 1.5 total cpu time spent up to now is 94.4 secs total energy = -562.20365140 Ry Harris-Foulkes estimate = -562.20366866 Ry estimated scf accuracy < 0.00004464 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 102.1 secs total energy = -562.20366301 Ry Harris-Foulkes estimate = -562.20366745 Ry estimated scf accuracy < 0.00001108 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.1 secs total energy = -562.20366341 Ry Harris-Foulkes estimate = -562.20366431 Ry estimated scf accuracy < 0.00000332 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 2.1 total cpu time spent up to now is 114.1 secs total energy = -562.20366383 Ry Harris-Foulkes estimate = -562.20366384 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.6 total cpu time spent up to now is 122.1 secs total energy = -562.20366386 Ry Harris-Foulkes estimate = -562.20366388 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 127.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.3771 -48.3771 -26.0088 -26.0088 -23.9282 -23.9282 -23.9282 -23.9282 -6.9722 -6.9722 -5.9789 -5.9789 -5.9507 -5.9507 -5.9507 -5.9507 1.0468 1.0468 1.0468 1.0468 1.9040 1.9040 2.7284 2.7284 2.7977 2.7977 2.7977 2.7977 3.3233 3.3233 3.4319 3.4319 3.4319 3.4319 3.8245 3.8245 3.8245 3.8245 3.8753 3.8753 3.8753 3.8753 3.9055 3.9055 4.5214 4.5214 4.5453 4.5453 4.5453 4.5453 4.7371 4.7371 4.7371 4.7371 4.7463 4.7463 5.0393 5.0393 5.1439 5.1439 5.2272 5.2272 5.2272 5.2272 6.2851 6.2851 6.2851 6.2851 6.3065 6.3065 8.4043 8.4043 8.4043 8.4043 8.4321 8.4321 8.6128 8.6128 8.6128 8.6128 8.7153 8.7153 11.9043 11.9043 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 ( 6807 PWs) bands (ev): -48.3768 -48.3768 -26.0090 -26.0090 -23.9291 -23.9291 -23.9282 -23.9282 -6.8482 -6.8482 -6.1112 -6.1112 -5.9670 -5.9670 -5.9506 -5.9506 1.1820 1.1820 1.3084 1.3084 2.0812 2.0812 2.5173 2.5173 2.8038 2.8038 2.8532 2.8532 3.0900 3.0900 3.3350 3.3350 3.3754 3.3754 3.4859 3.4859 3.8797 3.8797 3.9167 3.9167 3.9208 3.9208 4.1324 4.1324 4.3591 4.3591 4.4747 4.4747 4.5145 4.5145 4.6901 4.6901 4.7069 4.7069 4.7677 4.7677 5.0554 5.0554 5.1113 5.1113 5.1485 5.1485 5.2355 5.2355 5.8498 5.8498 6.2154 6.2154 6.2304 6.2304 8.1108 8.1108 8.5341 8.5341 8.6358 8.6358 8.7306 8.7306 8.8067 8.8067 9.8713 9.8713 11.8152 11.8152 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 ( 6816 PWs) bands (ev): -48.3769 -48.3769 -26.0093 -26.0093 -23.9300 -23.9300 -23.9282 -23.9282 -6.6253 -6.6253 -6.3591 -6.3591 -5.9664 -5.9664 -5.9507 -5.9507 1.3598 1.3598 1.8304 1.8304 2.0124 2.0124 2.4851 2.4851 2.7796 2.7796 2.8548 2.8548 2.9150 2.9150 2.9283 2.9283 3.3155 3.3155 3.3217 3.3217 3.9328 3.9328 3.9561 3.9561 3.9576 3.9576 4.2672 4.2672 4.3714 4.3714 4.3832 4.3832 4.4574 4.4574 4.5874 4.5874 4.6365 4.6365 4.6827 4.6827 5.0733 5.0733 5.0786 5.0786 5.2119 5.2119 5.2896 5.2896 5.4674 5.4674 6.1464 6.1464 6.1931 6.1931 7.9951 7.9951 8.6130 8.6130 8.8193 8.8193 8.9133 8.9133 8.9446 8.9446 10.9243 10.9243 11.6384 11.6384 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 ( 6767 PWs) bands (ev): -48.3766 -48.3766 -26.0093 -26.0093 -23.9295 -23.9295 -23.9287 -23.9287 -6.7353 -6.7348 -6.1022 -6.0948 -6.0794 -6.0756 -5.9819 -5.9722 1.3411 1.3629 1.4351 1.4484 2.2122 2.2230 2.3657 2.3664 2.7909 2.8030 2.8600 2.8739 2.9948 3.0075 3.1258 3.1552 3.3077 3.3375 3.4792 3.4983 3.6290 3.6681 3.8461 3.8634 4.0171 4.0237 4.2299 4.2526 4.2748 4.3652 4.3778 4.3908 4.4763 4.5246 4.5750 4.5755 4.7432 4.7665 4.8397 4.9078 4.9416 4.9598 5.0452 5.0693 5.1526 5.1754 5.5376 5.5450 5.5680 5.5843 6.0139 6.0154 6.2401 6.2662 8.2977 8.3588 8.4488 8.4608 8.6350 8.6416 8.8136 8.9045 9.0347 9.0380 10.3398 10.3704 12.0261 12.0331 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 ( 6796 PWs) bands (ev): -48.3768 -48.3768 -26.0096 -26.0096 -23.9303 -23.9303 -23.9288 -23.9288 -6.5315 -6.5309 -6.3108 -6.3027 -6.0512 -6.0476 -6.0147 -6.0085 1.4792 1.5088 1.8274 1.8338 1.9517 1.9661 2.5150 2.5666 2.7537 2.8003 2.8408 2.8420 2.9002 2.9198 2.9253 2.9525 3.1904 3.2279 3.2928 3.3128 3.6858 3.6913 3.7382 3.7472 4.0532 4.0593 4.2510 4.2621 4.3420 4.3483 4.4068 4.4144 4.4538 4.4806 4.5359 4.5941 4.7111 4.7472 4.8403 4.8533 4.9415 4.9642 5.0382 5.0580 5.1489 5.1535 5.3519 5.3806 5.6945 5.6959 5.9591 5.9728 6.1348 6.1500 8.2869 8.3217 8.6106 8.6382 8.7018 8.7143 8.9317 8.9891 9.1652 9.2319 11.1662 11.2324 11.9260 11.9819 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 ( 6784 PWs) bands (ev): -48.3767 -48.3767 -26.0099 -26.0099 -23.9308 -23.9308 -23.9291 -23.9291 -6.3601 -6.3601 -6.2263 -6.2263 -6.2034 -6.2034 -6.1068 -6.1068 1.6711 1.6711 1.7876 1.7876 1.8597 1.8597 2.7601 2.7601 2.8464 2.8464 2.8805 2.8805 2.9238 2.9238 2.9392 2.9392 2.9818 2.9818 3.2934 3.2934 3.4784 3.4784 3.5028 3.5028 4.0814 4.0814 4.3359 4.3359 4.3364 4.3364 4.4199 4.4199 4.5045 4.5045 4.5379 4.5379 4.6006 4.6006 4.9647 4.9647 5.0398 5.0398 5.0574 5.0574 5.0818 5.0818 5.1464 5.1464 5.7747 5.7747 5.8022 5.8022 6.4158 6.4158 8.4890 8.4890 8.6175 8.6175 8.8194 8.8194 9.2384 9.2384 9.3013 9.3013 11.4078 11.4078 11.4114 11.4114 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 ( 6761 PWs) bands (ev): -48.3766 -48.3766 -26.0096 -26.0096 -23.9295 -23.9295 -23.9295 -23.9295 -6.6342 -6.6342 -6.1025 -6.1025 -6.0807 -6.0780 -6.0680 -6.0680 1.4739 1.4751 1.4751 1.5174 2.1524 2.1524 2.3024 2.3024 2.8246 2.8246 2.8573 2.8574 3.0315 3.0315 3.0428 3.0571 3.2423 3.2423 3.4258 3.4258 3.6326 3.6637 3.6637 3.6872 4.1420 4.1420 4.1996 4.2034 4.3291 4.3291 4.3338 4.4656 4.4656 4.4795 4.5482 4.5482 4.8228 4.8228 4.8230 4.8847 5.0063 5.0063 5.0298 5.0840 5.0840 5.1275 5.2261 5.2261 5.8780 5.8780 6.1565 6.1623 6.1623 6.1943 8.4851 8.4851 8.5086 8.5574 8.6030 8.6030 9.1020 9.1020 9.1560 9.1900 10.2080 10.2080 11.8564 11.8862 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 ( 6786 PWs) bands (ev): -48.3767 -48.3767 -26.0099 -26.0099 -23.9304 -23.9304 -23.9295 -23.9295 -6.4536 -6.4522 -6.2756 -6.2650 -6.0927 -6.0850 -6.0705 -6.0657 1.5183 1.5471 1.7468 1.7588 1.8385 1.8585 2.3838 2.4070 2.7996 2.8478 2.8497 2.8747 2.9570 2.9640 3.0791 3.0799 3.1821 3.2109 3.2272 3.2365 3.6118 3.6181 3.6544 3.6563 4.0810 4.0865 4.2594 4.2927 4.3358 4.3727 4.3816 4.4663 4.5002 4.5058 4.5134 4.5214 4.7602 4.7990 4.8718 4.8766 4.9121 4.9215 4.9816 5.0299 5.0490 5.0553 5.2551 5.3486 6.0071 6.0202 6.1104 6.1110 6.1786 6.1837 8.4718 8.4865 8.5009 8.5535 8.8176 8.8489 9.1479 9.2043 9.3326 9.3750 10.7580 10.7820 11.3615 11.3770 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 ( 6784 PWs) bands (ev): -48.3767 -48.3767 -26.0102 -26.0102 -23.9308 -23.9308 -23.9300 -23.9300 -6.3110 -6.3110 -6.2208 -6.2208 -6.1990 -6.1990 -6.1306 -6.1306 1.5994 1.5994 1.6559 1.6559 1.7043 1.7043 2.3383 2.3383 2.8950 2.8950 2.9276 2.9276 3.0146 3.0146 3.0268 3.0268 3.2306 3.2306 3.3450 3.3450 3.4853 3.4853 3.4978 3.4978 4.1705 4.1705 4.2867 4.2867 4.3624 4.3624 4.4485 4.4485 4.4616 4.4616 4.5263 4.5263 4.6433 4.6433 4.8835 4.8835 4.9489 4.9489 5.0317 5.0317 5.0388 5.0388 5.1394 5.1394 6.1382 6.1382 6.1530 6.1530 6.5165 6.5165 8.3737 8.3737 8.7465 8.7465 9.1270 9.1270 9.3234 9.3234 9.3954 9.3954 10.9092 10.9094 10.9259 10.9263 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 ( 6776 PWs) bands (ev): -48.3766 -48.3766 -26.0105 -26.0105 -23.9308 -23.9308 -23.9308 -23.9308 -6.2237 -6.2237 -6.2130 -6.2130 -6.1946 -6.1946 -6.1946 -6.1946 1.4969 1.4969 1.5670 1.5670 1.5670 1.5670 2.1001 2.1001 3.0066 3.0066 3.0066 3.0066 3.1298 3.1298 3.1298 3.1298 3.1484 3.1484 3.4654 3.4654 3.4777 3.4777 3.4777 3.4777 4.1843 4.1843 4.3831 4.3831 4.4137 4.4137 4.4137 4.4137 4.5022 4.5022 4.5022 4.5022 4.7616 4.7616 4.8087 4.8087 4.8087 4.8087 4.9105 4.9105 4.9675 4.9675 4.9675 4.9675 6.5759 6.5759 6.6385 6.6385 6.6385 6.6385 8.6727 8.6727 8.6727 8.6727 9.1997 9.1997 9.2934 9.2934 9.2934 9.2934 10.5803 10.5803 10.5806 10.5817 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 7.3365 ev ! total energy = -562.20366387 Ry Harris-Foulkes estimate = -562.20366388 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.00450978 Ry hartree contribution = 212.61634628 Ry xc contribution = -169.04457221 Ry ewald contribution = -292.77092817 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCu3Se4.save init_run : 7.24s CPU 18.21s WALL ( 1 calls) electrons : 78.96s CPU 83.31s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 3.11s WALL ( 1 calls) potinit : 0.32s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 64.25s CPU 66.33s WALL ( 13 calls) sum_band : 10.39s CPU 10.66s WALL ( 13 calls) v_of_rho : 0.24s CPU 1.16s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.20s CPU 0.78s WALL ( 13 calls) newd : 4.14s CPU 4.29s WALL ( 13 calls) mix_rho : 0.37s CPU 1.29s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.16s WALL ( 270 calls) cegterg : 62.00s CPU 63.91s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.85s WALL ( 130 calls) addusdens : 1.50s CPU 1.50s WALL ( 13 calls) Called by *egterg: h_psi : 30.18s CPU 30.92s WALL ( 461 calls) s_psi : 3.60s CPU 3.64s WALL ( 461 calls) g_psi : 0.07s CPU 0.09s WALL ( 321 calls) cdiaghg : 16.40s CPU 17.10s WALL ( 441 calls) cegterg:over : 5.45s CPU 5.38s WALL ( 321 calls) cegterg:upda : 1.43s CPU 1.51s WALL ( 321 calls) cegterg:last : 0.83s CPU 0.87s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 22.47s CPU 22.78s WALL ( 461 calls) h_psi:vnl : 7.64s CPU 8.04s WALL ( 461 calls) add_vuspsi : 2.83s CPU 2.98s WALL ( 461 calls) General routines calbec : 6.52s CPU 6.70s WALL ( 591 calls) fft : 0.55s CPU 1.25s WALL ( 397 calls) ffts : 0.07s CPU 0.08s WALL ( 104 calls) fftw : 26.41s CPU 26.77s WALL ( 132320 calls) interpolate : 0.20s CPU 0.21s WALL ( 104 calls) Parallel routines fft_scatter : 19.57s CPU 19.98s WALL ( 132821 calls) PWSCF : 1m34.41s CPU 2m15.16s WALL This run was terminated on: 3:29: 1 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=