Program PWSCF v.5.1.1 starts on 29Oct2015 at 9:49:21 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 55 39 11 2151 1299 201 Max 56 40 12 2155 1322 206 Sum 2661 1901 553 103311 62933 9771 bravais-lattice index = 14 lattice parameter (alat) = 11.1904 a.u. unit-cell volume = 1401.3148 (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)= 11.190390 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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) Te 6.00 127.60000 Te( 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: 103311 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 62933 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 342, 84) NL pseudopotentials 0.52 Mb ( 171, 200) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 342, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.51 Mb ( 200, 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 69.99711, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 44.8 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 60.2 secs total energy = -551.75481340 Ry Harris-Foulkes estimate = -552.00204765 Ry estimated scf accuracy < 0.56452845 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 68.9 secs total energy = -551.84807773 Ry Harris-Foulkes estimate = -552.02613130 Ry estimated scf accuracy < 0.75782158 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 75.6 secs total energy = -551.91040928 Ry Harris-Foulkes estimate = -551.92110189 Ry estimated scf accuracy < 0.02883999 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 4.2 total cpu time spent up to now is 86.2 secs total energy = -551.91611542 Ry Harris-Foulkes estimate = -551.92045839 Ry estimated scf accuracy < 0.02181970 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 1.3 total cpu time spent up to now is 92.3 secs total energy = -551.91691923 Ry Harris-Foulkes estimate = -551.91762437 Ry estimated scf accuracy < 0.00201122 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 4.1 total cpu time spent up to now is 102.5 secs total energy = -551.91703130 Ry Harris-Foulkes estimate = -551.91787265 Ry estimated scf accuracy < 0.00290347 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 2.2 total cpu time spent up to now is 109.6 secs total energy = -551.91746494 Ry Harris-Foulkes estimate = -551.91752679 Ry estimated scf accuracy < 0.00022222 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.1 total cpu time spent up to now is 116.0 secs total energy = -551.91749617 Ry Harris-Foulkes estimate = -551.91749819 Ry estimated scf accuracy < 0.00000909 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.4 total cpu time spent up to now is 123.1 secs total energy = -551.91749801 Ry Harris-Foulkes estimate = -551.91749793 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.9 total cpu time spent up to now is 132.6 secs total energy = -551.91749802 Ry Harris-Foulkes estimate = -551.91749809 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 139.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7881 PWs) bands (ev): -48.1037 -48.1037 -25.7031 -25.7031 -23.6132 -23.6132 -23.6132 -23.6132 -5.1124 -5.1124 -3.7962 -3.7962 -3.7746 -3.7746 -3.7746 -3.7746 1.5856 1.5856 1.5856 1.5856 2.2568 2.2568 3.3012 3.3012 3.4577 3.4577 3.4577 3.4577 3.7511 3.7511 3.8894 3.8894 3.8894 3.8894 4.0591 4.0591 4.0591 4.0591 4.1969 4.1969 4.2272 4.2272 4.2272 4.2272 4.5925 4.5925 4.5925 4.5925 4.6122 4.6122 5.0138 5.0138 5.0138 5.0138 5.0158 5.0158 5.1643 5.1643 5.2469 5.2469 5.4939 5.4939 5.4939 5.4939 6.4732 6.4732 6.5635 6.5635 6.5635 6.5635 8.1794 8.1794 8.1794 8.1794 8.2938 8.2938 8.7230 8.7230 8.7230 8.7230 9.3851 9.3851 10.9296 10.9296 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 ( 7869 PWs) bands (ev): -48.1036 -48.1036 -25.7032 -25.7032 -23.6136 -23.6136 -23.6132 -23.6132 -4.9554 -4.9554 -4.0128 -4.0128 -3.7858 -3.7858 -3.7731 -3.7731 1.7384 1.7384 1.8909 1.8909 2.4610 2.4610 3.1646 3.1646 3.4062 3.4062 3.4902 3.4902 3.5407 3.5407 3.7602 3.7602 3.8060 3.8060 3.9071 3.9071 4.1054 4.1054 4.2412 4.2412 4.2734 4.2734 4.3288 4.3288 4.4738 4.4738 4.5447 4.5447 4.6044 4.6044 4.9078 4.9078 4.9797 4.9797 5.0278 5.0278 5.1317 5.1317 5.2614 5.2614 5.3147 5.3147 5.4317 5.4317 6.0585 6.0585 6.4412 6.4412 6.5266 6.5266 8.0273 8.0273 8.3594 8.3594 8.4774 8.4774 8.6616 8.6616 8.8304 8.8304 10.4358 10.4358 11.0407 11.0407 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 ( 7920 PWs) bands (ev): -48.1038 -48.1038 -25.7034 -25.7034 -23.6139 -23.6139 -23.6132 -23.6132 -4.6276 -4.6276 -4.4101 -4.4101 -3.7831 -3.7831 -3.7717 -3.7717 1.9527 1.9527 2.4865 2.4865 2.6707 2.6707 2.9294 2.9294 3.2028 3.2028 3.2314 3.2314 3.4183 3.4183 3.5200 3.5200 3.8022 3.8022 3.8064 3.8064 4.1230 4.1230 4.3533 4.3533 4.3588 4.3588 4.4000 4.4000 4.4697 4.4697 4.4907 4.4907 4.5962 4.5962 4.7494 4.7494 4.7619 4.7619 4.8872 4.8872 5.2218 5.2218 5.3022 5.3022 5.4005 5.4005 5.4479 5.4479 5.6022 5.6022 6.3875 6.3875 6.4885 6.4885 7.9086 7.9086 8.4022 8.4022 8.6566 8.6566 8.7711 8.7711 8.8456 8.8456 10.9986 10.9986 11.1583 11.1583 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 ( 7867 PWs) bands (ev): -48.1036 -48.1036 -25.7033 -25.7033 -23.6137 -23.6137 -23.6134 -23.6134 -4.8108 -4.8101 -3.9853 -3.9809 -3.9679 -3.9646 -3.8122 -3.8037 1.9012 1.9506 2.0072 2.0363 2.6055 2.6198 2.9999 3.0087 3.3748 3.3853 3.4079 3.4499 3.4748 3.4966 3.5921 3.6386 3.7508 3.7638 3.8603 3.9294 3.9972 4.0395 4.1745 4.1831 4.2757 4.2846 4.3667 4.4231 4.4248 4.4750 4.5263 4.5441 4.5765 4.5830 4.7505 4.7763 4.9000 4.9221 5.0019 5.0437 5.1843 5.1891 5.2350 5.2989 5.3373 5.3467 5.6896 5.7036 5.7430 5.7778 6.2163 6.2360 6.5210 6.5489 8.1542 8.2264 8.3607 8.3945 8.4514 8.4537 8.6511 8.7603 9.0248 9.0510 10.7759 10.8589 11.3867 11.4252 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 ( 7870 PWs) bands (ev): -48.1036 -48.1036 -25.7035 -25.7035 -23.6141 -23.6141 -23.6134 -23.6134 -4.5086 -4.5082 -4.3284 -4.3222 -3.9035 -3.9012 -3.8741 -3.8681 2.0378 2.1057 2.4261 2.4512 2.5761 2.6164 2.9126 2.9853 3.1400 3.1928 3.2972 3.3173 3.4197 3.4316 3.4965 3.5040 3.6786 3.7430 3.7715 3.8030 4.0693 4.0720 4.0867 4.1268 4.3178 4.3620 4.3724 4.3794 4.4367 4.4774 4.5284 4.5659 4.5717 4.5967 4.6443 4.7287 4.8469 4.8710 5.0533 5.0831 5.1437 5.1953 5.1973 5.2330 5.3022 5.3406 5.5372 5.5637 5.8331 5.8917 6.1558 6.2367 6.3953 6.4351 8.1786 8.2292 8.3761 8.3949 8.6842 8.6994 8.7058 8.8146 9.0269 9.1053 11.3748 11.5687 11.5937 11.7086 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 ( 7836 PWs) bands (ev): -48.1035 -48.1035 -25.7036 -25.7036 -23.6143 -23.6143 -23.6135 -23.6135 -4.2602 -4.2602 -4.1623 -4.1623 -4.1474 -4.1474 -4.0523 -4.0523 2.2559 2.2559 2.3132 2.3132 2.4699 2.4699 3.0576 3.0576 3.2921 3.2921 3.4161 3.4161 3.4450 3.4450 3.4858 3.4858 3.5099 3.5099 3.7769 3.7769 3.9277 3.9277 3.9785 3.9785 4.3165 4.3165 4.4142 4.4142 4.4203 4.4203 4.5537 4.5537 4.6155 4.6155 4.6514 4.6514 4.7953 4.7953 5.0111 5.0111 5.1873 5.1873 5.2312 5.2312 5.2536 5.2536 5.3865 5.3865 6.0094 6.0094 6.1234 6.1234 6.7040 6.7040 8.2020 8.2020 8.5300 8.5300 8.9921 8.9921 9.0496 9.0496 9.1532 9.1532 11.1535 11.1535 11.1573 11.1573 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 ( 7904 PWs) bands (ev): -48.1037 -48.1037 -25.7035 -25.7035 -23.6138 -23.6138 -23.6137 -23.6137 -4.6800 -4.6800 -3.9807 -3.9807 -3.9652 -3.9644 -3.9492 -3.9492 2.0008 2.0108 2.0108 2.0921 2.6074 2.6074 2.8176 2.8176 3.3725 3.4009 3.4009 3.4827 3.5099 3.5099 3.5446 3.5941 3.7021 3.7021 3.8489 3.8489 3.9911 4.0416 4.0416 4.0725 4.3306 4.3306 4.3404 4.4112 4.4112 4.4178 4.5109 4.5552 4.5628 4.5628 4.6644 4.6644 5.0748 5.0748 5.1307 5.1561 5.1896 5.2060 5.2060 5.2614 5.2614 5.3524 5.3597 5.3597 6.1138 6.1138 6.3388 6.3388 6.4465 6.4850 8.3187 8.3187 8.4810 8.4810 8.5229 8.5921 8.9304 8.9304 9.0876 9.1071 10.3236 10.3236 11.3998 11.4345 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 ( 7884 PWs) bands (ev): -48.1037 -48.1037 -25.7036 -25.7036 -23.6141 -23.6141 -23.6137 -23.6137 -4.4110 -4.4097 -4.2656 -4.2575 -3.9672 -3.9635 -3.9468 -3.9419 2.0022 2.0551 2.2463 2.2930 2.3953 2.4170 2.7292 2.7572 3.2547 3.3986 3.4024 3.4635 3.4920 3.5038 3.5436 3.5667 3.6720 3.6994 3.7379 3.7491 4.0167 4.0222 4.0506 4.0825 4.2634 4.2735 4.3653 4.3893 4.4313 4.5071 4.5201 4.5669 4.5705 4.5825 4.6380 4.6689 4.8741 4.9217 5.1442 5.1462 5.1543 5.1888 5.2266 5.2658 5.2937 5.3150 5.5284 5.5840 6.1514 6.2178 6.2858 6.3608 6.4458 6.4801 8.4302 8.4904 8.5009 8.5094 8.5890 8.5956 8.9490 9.0353 9.2424 9.2778 10.7715 10.8466 11.2516 11.2747 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 ( 7844 PWs) bands (ev): -48.1035 -48.1035 -25.7037 -25.7037 -23.6143 -23.6143 -23.6139 -23.6139 -4.2106 -4.2106 -4.1497 -4.1497 -4.1353 -4.1353 -4.0610 -4.0610 2.0515 2.0515 2.1078 2.1078 2.1833 2.1833 2.6348 2.6348 3.4252 3.4252 3.5265 3.5265 3.5320 3.5320 3.5638 3.5638 3.7203 3.7203 3.8085 3.8085 3.9301 3.9301 3.9626 3.9626 4.3329 4.3329 4.4138 4.4138 4.4273 4.4273 4.5624 4.5624 4.5754 4.5754 4.5903 4.5903 4.7676 4.7676 5.1036 5.1036 5.3001 5.3001 5.3280 5.3280 5.3655 5.3655 5.4168 5.4168 6.2832 6.2832 6.4383 6.4383 6.8352 6.8352 8.2502 8.2502 8.9350 8.9350 8.9841 8.9841 9.1279 9.1279 9.2774 9.2774 10.7842 10.7842 10.8232 10.8232 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 ( 7784 PWs) bands (ev): -48.1032 -48.1032 -25.7038 -25.7038 -23.6143 -23.6143 -23.6143 -23.6143 -4.1440 -4.1440 -4.1231 -4.1231 -4.1231 -4.1231 -4.0998 -4.0998 1.8694 1.8694 1.9575 1.9575 1.9575 1.9575 2.3645 2.3645 3.5822 3.5822 3.5822 3.5822 3.6429 3.6429 3.6429 3.6429 3.6488 3.6488 3.9309 3.9309 3.9311 3.9311 3.9311 3.9311 4.3050 4.3050 4.4203 4.4203 4.5276 4.5276 4.5276 4.5276 4.5873 4.5873 4.5873 4.5873 4.7587 4.7587 5.2521 5.2521 5.2521 5.2521 5.3030 5.3030 5.3030 5.3030 5.3135 5.3135 6.7692 6.7692 7.0382 7.0382 7.0382 7.0382 8.8297 8.8297 8.8297 8.8297 8.9164 8.9164 9.1432 9.1432 9.1432 9.1432 10.4600 10.4600 10.4806 10.4806 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 7.5264 ev ! total energy = -551.91749806 Ry Harris-Foulkes estimate = -551.91749806 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.42095759 Ry hartree contribution = 213.79657639 Ry xc contribution = -166.94741247 Ry ewald contribution = -283.34570438 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NbCu3Te4.save init_run : 6.65s CPU 18.73s WALL ( 1 calls) electrons : 90.78s CPU 95.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 3.72s WALL ( 1 calls) potinit : 0.32s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 74.07s CPU 76.49s WALL ( 12 calls) sum_band : 12.09s CPU 12.45s WALL ( 12 calls) v_of_rho : 0.26s CPU 1.04s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.25s CPU 0.62s WALL ( 12 calls) newd : 4.41s CPU 4.58s WALL ( 12 calls) mix_rho : 0.37s CPU 1.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 250 calls) cegterg : 71.31s CPU 73.54s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.80s WALL ( 120 calls) addusdens : 1.64s CPU 1.65s WALL ( 12 calls) Called by *egterg: h_psi : 41.81s CPU 42.93s WALL ( 434 calls) s_psi : 3.93s CPU 3.95s WALL ( 434 calls) g_psi : 0.08s CPU 0.08s WALL ( 304 calls) cdiaghg : 15.43s CPU 16.34s WALL ( 414 calls) cegterg:over : 5.31s CPU 5.24s WALL ( 304 calls) cegterg:upda : 1.44s CPU 1.53s WALL ( 304 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 33.00s CPU 33.43s WALL ( 434 calls) h_psi:vnl : 8.74s CPU 9.40s WALL ( 434 calls) add_vuspsi : 3.47s CPU 3.57s WALL ( 434 calls) General routines calbec : 7.27s CPU 7.72s WALL ( 554 calls) fft : 0.58s CPU 1.65s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 37.95s CPU 38.20s WALL ( 121128 calls) interpolate : 0.14s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 22.66s CPU 22.25s WALL ( 121590 calls) PWSCF : 1m45.50s CPU 2m26.03s WALL This run was terminated on: 9:51:46 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=