Program PWSCF v.5.1.1 starts on 1Nov2015 at 13:25:54 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 1875 1134 174 Max 52 37 11 1879 1151 179 Sum 2433 1749 505 90087 54891 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.6921 a.u. unit-cell volume = 1222.3212 (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)= 10.692070 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: 90087 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 0.38 Mb ( 300, 84) NL pseudopotentials 0.38 Mb ( 150, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1876) G-vector shells 0.00 Mb ( 462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 300, 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 41.4 secs per-process dynamical memory: 49.0 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 = 3.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -562.13909943 Ry Harris-Foulkes estimate = -562.27164521 Ry estimated scf accuracy < 0.32643983 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 60.5 secs total energy = -562.17759241 Ry Harris-Foulkes estimate = -562.25277554 Ry estimated scf accuracy < 0.30388585 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.4 total cpu time spent up to now is 65.2 secs total energy = -562.20105117 Ry Harris-Foulkes estimate = -562.20975937 Ry estimated scf accuracy < 0.02589824 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 4.5 total cpu time spent up to now is 73.5 secs total energy = -562.20504442 Ry Harris-Foulkes estimate = -562.20731181 Ry estimated scf accuracy < 0.00836739 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.6 total cpu time spent up to now is 78.0 secs total energy = -562.20622345 Ry Harris-Foulkes estimate = -562.20623323 Ry estimated scf accuracy < 0.00137019 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 4.2 total cpu time spent up to now is 84.3 secs total energy = -562.20625288 Ry Harris-Foulkes estimate = -562.20637129 Ry estimated scf accuracy < 0.00067010 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 1.1 total cpu time spent up to now is 89.0 secs total energy = -562.20628421 Ry Harris-Foulkes estimate = -562.20630175 Ry estimated scf accuracy < 0.00004641 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 3.1 total cpu time spent up to now is 96.1 secs total energy = -562.20629883 Ry Harris-Foulkes estimate = -562.20630310 Ry estimated scf accuracy < 0.00001254 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs total energy = -562.20629825 Ry Harris-Foulkes estimate = -562.20629982 Ry estimated scf accuracy < 0.00000465 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 106.8 secs total energy = -562.20629915 Ry Harris-Foulkes estimate = -562.20629914 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.7 total cpu time spent up to now is 112.7 secs total energy = -562.20629915 Ry Harris-Foulkes estimate = -562.20629917 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.05E-11, avg # of iterations = 2.2 total cpu time spent up to now is 119.5 secs total energy = -562.20629917 Ry Harris-Foulkes estimate = -562.20629917 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 1.6 total cpu time spent up to now is 124.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.5284 -48.5284 -26.1536 -26.1536 -24.0712 -24.0712 -24.0712 -24.0712 -7.0539 -7.0539 -6.0832 -6.0832 -6.0557 -6.0557 -6.0557 -6.0557 0.9735 0.9735 0.9735 0.9735 1.8159 1.8159 2.6427 2.6427 2.7130 2.7130 2.7130 2.7130 3.2313 3.2313 3.3397 3.3397 3.3397 3.3397 3.7377 3.7377 3.7377 3.7377 3.7742 3.7742 3.7742 3.7742 3.8058 3.8058 4.4184 4.4184 4.4475 4.4475 4.4475 4.4475 4.6279 4.6279 4.6279 4.6279 4.6399 4.6399 4.9329 4.9329 5.0390 5.0390 5.1217 5.1217 5.1217 5.1217 6.1571 6.1571 6.1571 6.1571 6.1791 6.1791 8.2625 8.2625 8.2625 8.2625 8.3010 8.3010 8.4802 8.4802 8.4802 8.4802 8.5546 8.5546 11.7467 11.7467 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): -48.5283 -48.5283 -26.1538 -26.1538 -24.0720 -24.0720 -24.0712 -24.0712 -6.9328 -6.9328 -6.2120 -6.2120 -6.0716 -6.0716 -6.0557 -6.0557 1.1061 1.1061 1.2326 1.2326 1.9922 1.9922 2.4317 2.4317 2.7177 2.7177 2.7677 2.7677 3.0034 3.0034 3.2440 3.2440 3.2832 3.2832 3.3890 3.3890 3.7836 3.7836 3.8161 3.8161 3.8210 3.8210 4.0382 4.0382 4.2625 4.2625 4.3796 4.3796 4.4132 4.4132 4.5882 4.5882 4.6008 4.6008 4.6629 4.6629 4.9478 4.9478 5.0046 5.0046 5.0408 5.0408 5.1297 5.1297 5.7263 5.7263 6.0898 6.0898 6.1052 6.1052 7.9759 7.9759 8.3972 8.3972 8.4879 8.4879 8.5913 8.5913 8.6682 8.6682 9.7041 9.7041 11.6644 11.6644 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): -48.5283 -48.5283 -26.1541 -26.1541 -24.0728 -24.0728 -24.0712 -24.0712 -6.7159 -6.7159 -6.4527 -6.4527 -6.0710 -6.0710 -6.0557 -6.0557 1.2801 1.2801 1.7536 1.7536 1.9283 1.9283 2.3894 2.3894 2.6990 2.6990 2.7673 2.7673 2.8286 2.8286 2.8318 2.8318 3.2251 3.2251 3.2320 3.2320 3.8444 3.8444 3.8468 3.8468 3.8469 3.8469 4.1743 4.1743 4.2760 4.2760 4.2891 4.2891 4.3603 4.3603 4.4904 4.4904 4.5403 4.5403 4.5812 4.5812 4.9628 4.9628 4.9693 4.9693 5.1026 5.1026 5.1770 5.1770 5.3504 5.3504 6.0225 6.0225 6.0698 6.0698 7.8609 7.8609 8.4785 8.4785 8.6666 8.6666 8.7676 8.7676 8.8018 8.8018 10.7533 10.7533 11.4941 11.4944 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): -48.5283 -48.5283 -26.1541 -26.1541 -24.0724 -24.0724 -24.0716 -24.0716 -6.8225 -6.8220 -6.2033 -6.1961 -6.1810 -6.1773 -6.0860 -6.0766 1.2630 1.2850 1.3577 1.3714 2.1236 2.1338 2.2795 2.2795 2.7048 2.7168 2.7738 2.7876 2.9082 2.9218 3.0381 3.0668 3.2175 3.2461 3.3810 3.3995 3.5297 3.5689 3.7397 3.7582 3.9250 3.9322 4.1352 4.1546 4.1778 4.2682 4.2841 4.2925 4.3807 4.4281 4.4753 4.4758 4.6380 4.6629 4.7341 4.8017 4.8331 4.8546 4.9415 4.9616 5.0392 5.0638 5.4206 5.4287 5.4560 5.4724 5.8934 5.8955 6.1141 6.1402 8.1611 8.2224 8.3053 8.3166 8.4983 8.5054 8.6662 8.7584 8.8911 8.8944 10.1689 10.2000 11.8679 11.8754 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 ( 6856 PWs) bands (ev): -48.5284 -48.5284 -26.1544 -26.1544 -24.0731 -24.0731 -24.0718 -24.0718 -6.6243 -6.6238 -6.4058 -6.3980 -6.1539 -6.1505 -6.1177 -6.1117 1.3983 1.4280 1.7492 1.7556 1.8685 1.8832 2.4204 2.4714 2.6710 2.7144 2.7551 2.7557 2.8126 2.8331 2.8348 2.8591 3.1003 3.1372 3.2034 3.2233 3.5812 3.5885 3.6341 3.6428 3.9601 3.9648 4.1567 4.1678 4.2467 4.2539 4.3117 4.3155 4.3579 4.3850 4.4380 4.4940 4.6112 4.6463 4.7343 4.7457 4.8356 4.8564 4.9290 4.9511 5.0371 5.0416 5.2374 5.2663 5.5807 5.5821 5.8385 5.8525 6.0140 6.0286 8.1473 8.1814 8.4708 8.5026 8.5517 8.5688 8.7903 8.8473 9.0140 9.0802 10.9918 11.0580 11.7511 11.8064 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): -48.5284 -48.5284 -26.1547 -26.1547 -24.0737 -24.0737 -24.0721 -24.0721 -6.4575 -6.4575 -6.3245 -6.3245 -6.3022 -6.3022 -6.2063 -6.2063 1.5875 1.5875 1.7085 1.7085 1.7804 1.7804 2.6731 2.6731 2.7492 2.7492 2.7934 2.7934 2.8389 2.8389 2.8465 2.8465 2.8932 2.8932 3.2044 3.2044 3.3746 3.3746 3.4000 3.4000 3.9905 3.9905 4.2409 4.2409 4.2410 4.2410 4.3193 4.3193 4.4096 4.4096 4.4390 4.4390 4.5020 4.5020 4.8564 4.8564 4.9312 4.9312 4.9486 4.9486 4.9741 4.9741 5.0381 5.0381 5.6571 5.6571 5.6840 5.6840 6.2917 6.2917 8.3579 8.3579 8.4669 8.4669 8.6663 8.6663 9.0897 9.0897 9.1520 9.1520 11.2458 11.2458 11.2488 11.2488 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): -48.5285 -48.5285 -26.1544 -26.1544 -24.0725 -24.0725 -24.0725 -24.0725 -6.7239 -6.7239 -6.2037 -6.2037 -6.1824 -6.1798 -6.1699 -6.1699 1.3952 1.3968 1.3968 1.4392 2.0666 2.0666 2.2141 2.2141 2.7379 2.7379 2.7708 2.7714 2.9451 2.9451 2.9556 2.9708 3.1529 3.1529 3.3236 3.3236 3.5327 3.5637 3.5637 3.5868 4.0473 4.0473 4.1065 4.1084 4.2334 4.2334 4.2369 4.3681 4.3681 4.3850 4.4508 4.4508 4.7146 4.7149 4.7149 4.7772 4.8980 4.8980 4.9235 4.9738 4.9738 5.0201 5.1153 5.1153 5.7616 5.7616 6.0332 6.0398 6.0398 6.0711 8.3418 8.3418 8.3637 8.4121 8.4674 8.4674 8.9551 8.9551 9.0090 9.0427 10.0468 10.0468 11.6908 11.7262 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 ( 6886 PWs) bands (ev): -48.5285 -48.5285 -26.1547 -26.1547 -24.0733 -24.0733 -24.0725 -24.0725 -6.5482 -6.5469 -6.3718 -6.3615 -6.1941 -6.1867 -6.1725 -6.1678 1.4384 1.4673 1.6683 1.6801 1.7564 1.7771 2.2925 2.3154 2.7149 2.7603 2.7637 2.7891 2.8716 2.8776 2.9869 2.9882 3.0874 3.1219 3.1324 3.1483 3.5081 3.5148 3.5528 3.5544 3.9903 3.9953 4.1650 4.1983 4.2400 4.2756 4.2853 4.3693 4.4033 4.4099 4.4153 4.4246 4.6566 4.6918 4.7664 4.7679 4.8030 4.8128 4.8751 4.9206 4.9422 4.9463 5.1412 5.2350 5.8886 5.9016 5.9900 5.9902 6.0572 6.0623 8.3273 8.3420 8.3574 8.4095 8.6789 8.7097 9.0013 9.0574 9.1781 9.2206 10.5919 10.6165 11.1898 11.2058 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): -48.5283 -48.5283 -26.1550 -26.1550 -24.0737 -24.0737 -24.0729 -24.0729 -6.4093 -6.4093 -6.3191 -6.3191 -6.2980 -6.2980 -6.2304 -6.2304 1.5197 1.5197 1.5773 1.5773 1.6260 1.6260 2.2468 2.2468 2.8067 2.8067 2.8397 2.8397 2.9287 2.9287 2.9411 2.9411 3.1424 3.1424 3.2459 3.2459 3.3833 3.3833 3.3966 3.3966 4.0773 4.0773 4.1918 4.1918 4.2666 4.2666 4.3524 4.3524 4.3645 4.3645 4.4305 4.4305 4.5433 4.5433 4.7757 4.7757 4.8381 4.8381 4.9212 4.9212 4.9314 4.9314 5.0297 5.0297 6.0177 6.0177 6.0320 6.0320 6.3901 6.3901 8.2355 8.2355 8.5957 8.5957 8.9770 8.9770 9.1736 9.1736 9.2449 9.2449 10.7424 10.7428 10.7598 10.7598 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): -48.5284 -48.5284 -26.1553 -26.1553 -24.0737 -24.0737 -24.0737 -24.0737 -6.3220 -6.3220 -6.3134 -6.3134 -6.2937 -6.2937 -6.2937 -6.2937 1.4203 1.4203 1.4898 1.4898 1.4898 1.4898 2.0109 2.0109 2.9168 2.9168 2.9168 2.9168 3.0435 3.0435 3.0435 3.0435 3.0616 3.0616 3.3639 3.3639 3.3775 3.3775 3.3775 3.3775 4.0896 4.0896 4.2866 4.2866 4.3184 4.3184 4.3184 4.3184 4.4054 4.4054 4.4054 4.4054 4.6614 4.6614 4.6995 4.6995 4.6995 4.6995 4.8015 4.8015 4.8624 4.8624 4.8624 4.8624 6.4477 6.4477 6.5091 6.5091 6.5091 6.5091 8.5248 8.5248 8.5248 8.5248 9.0538 9.0538 9.1474 9.1474 9.1474 9.1474 10.4095 10.4095 10.4097 10.4112 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 7.1793 ev ! total energy = -562.20629917 Ry Harris-Foulkes estimate = -562.20629917 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -314.88861122 Ry hartree contribution = 213.26584719 Ry xc contribution = -169.00746932 Ry ewald contribution = -291.57606582 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NbCu3Se4.save init_run : 5.01s CPU 17.94s WALL ( 1 calls) electrons : 78.21s CPU 82.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 3.28s WALL ( 1 calls) potinit : 0.19s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 63.81s CPU 66.16s WALL ( 14 calls) sum_band : 9.71s CPU 10.12s WALL ( 14 calls) v_of_rho : 0.22s CPU 1.17s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.20s CPU 0.66s WALL ( 14 calls) newd : 4.47s CPU 4.61s WALL ( 14 calls) mix_rho : 0.25s CPU 1.29s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 290 calls) cegterg : 61.26s CPU 63.46s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.91s WALL ( 140 calls) addusdens : 1.68s CPU 1.68s WALL ( 14 calls) Called by *egterg: h_psi : 29.09s CPU 30.18s WALL ( 497 calls) s_psi : 3.79s CPU 3.95s WALL ( 497 calls) g_psi : 0.07s CPU 0.08s WALL ( 347 calls) cdiaghg : 16.78s CPU 16.77s WALL ( 477 calls) cegterg:over : 5.58s CPU 6.25s WALL ( 347 calls) cegterg:upda : 1.39s CPU 1.47s WALL ( 347 calls) cegterg:last : 0.84s CPU 0.87s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 21.34s CPU 21.69s WALL ( 497 calls) h_psi:vnl : 7.67s CPU 8.26s WALL ( 497 calls) add_vuspsi : 2.93s CPU 3.13s WALL ( 497 calls) General routines calbec : 6.60s CPU 6.94s WALL ( 637 calls) fft : 0.47s CPU 1.30s WALL ( 428 calls) ffts : 0.06s CPU 0.15s WALL ( 112 calls) fftw : 24.44s CPU 24.52s WALL ( 139144 calls) interpolate : 0.16s CPU 0.39s WALL ( 112 calls) Parallel routines fft_scatter : 17.45s CPU 17.10s WALL ( 139684 calls) PWSCF : 1m31.35s CPU 2m 9.76s WALL This run was terminated on: 13:28: 3 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=