Program PWSCF v.5.1.1 starts on 1Nov2015 at 12:41:51 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 1864 1132 172 Max 51 37 11 1869 1147 179 Sum 2417 1749 497 89583 54795 8385 bravais-lattice index = 14 lattice parameter (alat) = 10.6770 a.u. unit-cell volume = 1217.1437 (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)= 10.676952 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: 89583 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 54795 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 ( 1869) G-vector shells 0.00 Mb ( 478) 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: 49.2 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 = 4.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.2 secs total energy = -562.13546270 Ry Harris-Foulkes estimate = -562.27179306 Ry estimated scf accuracy < 0.33433656 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 2.5 total cpu time spent up to now is 61.0 secs total energy = -562.17591897 Ry Harris-Foulkes estimate = -562.25291705 Ry estimated scf accuracy < 0.31055165 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 1.3 total cpu time spent up to now is 65.7 secs total energy = -562.19985340 Ry Harris-Foulkes estimate = -562.20869824 Ry estimated scf accuracy < 0.02604580 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 73.9 secs total energy = -562.20390587 Ry Harris-Foulkes estimate = -562.20630393 Ry estimated scf accuracy < 0.00876991 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.6 total cpu time spent up to now is 78.4 secs total energy = -562.20513773 Ry Harris-Foulkes estimate = -562.20515938 Ry estimated scf accuracy < 0.00138220 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.7 total cpu time spent up to now is 84.2 secs total energy = -562.20519379 Ry Harris-Foulkes estimate = -562.20527974 Ry estimated scf accuracy < 0.00051836 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 88.4 secs total energy = -562.20521260 Ry Harris-Foulkes estimate = -562.20523023 Ry estimated scf accuracy < 0.00004639 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 95.3 secs total energy = -562.20522587 Ry Harris-Foulkes estimate = -562.20522979 Ry estimated scf accuracy < 0.00001121 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.2 secs total energy = -562.20522556 Ry Harris-Foulkes estimate = -562.20522686 Ry estimated scf accuracy < 0.00000404 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-09, avg # of iterations = 2.9 total cpu time spent up to now is 106.0 secs total energy = -562.20522629 Ry Harris-Foulkes estimate = -562.20522628 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-11, avg # of iterations = 3.2 total cpu time spent up to now is 112.6 secs total energy = -562.20522629 Ry Harris-Foulkes estimate = -562.20522631 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-11, avg # of iterations = 2.2 total cpu time spent up to now is 118.5 secs total energy = -562.20522631 Ry Harris-Foulkes estimate = -562.20522631 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 1.6 total cpu time spent up to now is 123.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.4663 -48.4663 -26.0946 -26.0946 -24.0132 -24.0132 -24.0132 -24.0132 -7.0229 -7.0229 -6.0429 -6.0429 -6.0151 -6.0151 -6.0151 -6.0151 1.0004 1.0004 1.0004 1.0004 1.8511 1.8511 2.6748 2.6748 2.7449 2.7449 2.7449 2.7449 3.2664 3.2664 3.3750 3.3750 3.3750 3.3750 3.7720 3.7720 3.7720 3.7720 3.8146 3.8146 3.8146 3.8146 3.8459 3.8459 4.4587 4.4587 4.4860 4.4860 4.4860 4.4860 4.6700 4.6700 4.6700 4.6700 4.6810 4.6810 4.9760 4.9760 5.0810 5.0810 5.1635 5.1635 5.1635 5.1635 6.2065 6.2065 6.2065 6.2065 6.2284 6.2284 8.3205 8.3205 8.3205 8.3205 8.3557 8.3557 8.5356 8.5356 8.5356 8.5356 8.6189 8.6189 11.8103 11.8103 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): -48.4662 -48.4662 -26.0949 -26.0949 -24.0140 -24.0140 -24.0132 -24.0132 -6.9007 -6.9007 -6.1730 -6.1730 -6.0312 -6.0312 -6.0150 -6.0150 1.1339 1.1339 1.2606 1.2606 2.0275 2.0275 2.4639 2.4639 2.7502 2.7502 2.8000 2.8000 3.0366 3.0366 3.2787 3.2787 3.3186 3.3186 3.4273 3.4273 3.8223 3.8223 3.8568 3.8568 3.8596 3.8596 4.0758 4.0758 4.3004 4.3004 4.4169 4.4169 4.4528 4.4528 4.6279 4.6279 4.6419 4.6419 4.7036 4.7036 4.9903 4.9903 5.0469 5.0469 5.0838 5.0838 5.1717 5.1717 5.7742 5.7742 6.1389 6.1389 6.1542 6.1542 8.0313 8.0313 8.4537 8.4537 8.5482 8.5482 8.6489 8.6489 8.7257 8.7257 9.7713 9.7713 11.7256 11.7256 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): -48.4663 -48.4663 -26.0952 -26.0952 -24.0149 -24.0149 -24.0132 -24.0132 -6.6817 -6.6817 -6.4162 -6.4162 -6.0305 -6.0305 -6.0150 -6.0150 1.3091 1.3091 1.7819 1.7819 1.9600 1.9600 2.4267 2.4267 2.7303 2.7303 2.8004 2.8004 2.8613 2.8613 2.8706 2.8706 3.2595 3.2595 3.2661 3.2661 3.8794 3.8794 3.8902 3.8902 3.8907 3.8907 4.2107 4.2107 4.3141 4.3141 4.3260 4.3260 4.3984 4.3984 4.5284 4.5284 4.5781 4.5781 4.6208 4.6208 5.0056 5.0056 5.0117 5.0117 5.1464 5.1464 5.2219 5.2219 5.3959 5.3959 6.0714 6.0714 6.1185 6.1185 7.9160 7.9160 8.5346 8.5346 8.7288 8.7288 8.8276 8.8276 8.8610 8.8610 10.8213 10.8213 11.5514 11.5517 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 ( 6823 PWs) bands (ev): -48.4661 -48.4661 -26.0952 -26.0952 -24.0144 -24.0144 -24.0136 -24.0136 -6.7894 -6.7888 -6.1642 -6.1569 -6.1417 -6.1379 -6.0457 -6.0362 1.2917 1.3136 1.3862 1.3998 2.1586 2.1691 2.3121 2.3124 2.7371 2.7492 2.8064 2.8202 2.9418 2.9550 3.0718 3.1007 3.2519 3.2811 3.4198 3.4385 3.5686 3.6078 3.7819 3.8000 3.9616 3.9686 4.1726 4.1937 4.2162 4.3063 4.3210 4.3309 4.4182 4.4660 4.5142 4.5146 4.6789 4.7034 4.7753 4.8429 4.8750 4.8959 4.9824 5.0042 5.0847 5.1083 5.4663 5.4742 5.5005 5.5169 5.9408 5.9427 6.1635 6.1897 8.2173 8.2785 8.3644 8.3759 8.5549 8.5619 8.7267 8.8185 8.9507 8.9541 10.2374 10.2683 11.9312 11.9385 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): -48.4662 -48.4662 -26.0955 -26.0955 -24.0152 -24.0152 -24.0137 -24.0137 -6.5892 -6.5886 -6.3688 -6.3609 -6.1142 -6.1108 -6.0777 -6.0717 1.4280 1.4577 1.7782 1.7846 1.8999 1.9145 2.4573 2.5085 2.7032 2.7477 2.7878 2.7879 2.8461 2.8660 2.8709 2.8966 3.1345 3.1717 3.2374 3.2573 3.6224 3.6289 3.6750 3.6838 3.9969 4.0021 4.1939 4.2048 4.2843 4.2912 4.3492 4.3548 4.3958 4.4226 4.4764 4.5332 4.6505 4.6859 4.7754 4.7875 4.8768 4.8981 4.9716 4.9928 5.0819 5.0862 5.2820 5.3109 5.6259 5.6273 5.8861 5.9000 6.0623 6.0771 8.2047 8.2390 8.5287 8.5588 8.6132 8.6285 8.8493 8.9065 9.0765 9.1428 11.0613 11.1275 11.8217 11.8773 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): -48.4663 -48.4663 -26.0958 -26.0958 -24.0157 -24.0157 -24.0140 -24.0140 -6.4207 -6.4207 -6.2866 -6.2866 -6.2640 -6.2640 -6.1674 -6.1674 1.6192 1.6192 1.7379 1.7379 1.8100 1.8100 2.7066 2.7066 2.7866 2.7866 2.8260 2.8260 2.8714 2.8714 2.8819 2.8819 2.9288 2.9288 3.2381 3.2381 3.4152 3.4152 3.4400 3.4400 4.0262 4.0262 4.2780 4.2780 4.2785 4.2785 4.3591 4.3591 4.4469 4.4469 4.4783 4.4783 4.5405 4.5405 4.8995 4.8995 4.9732 4.9732 4.9914 4.9914 5.0162 5.0162 5.0800 5.0800 5.7037 5.7037 5.7307 5.7307 6.3420 6.3420 8.4123 8.4123 8.5282 8.5282 8.7294 8.7294 9.1516 9.1516 9.2142 9.2142 11.3098 11.3098 11.3130 11.3130 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 ( 6809 PWs) bands (ev): -48.4660 -48.4660 -26.0955 -26.0955 -24.0144 -24.0144 -24.0144 -24.0144 -6.6897 -6.6897 -6.1646 -6.1646 -6.1431 -6.1404 -6.1304 -6.1304 1.4243 1.4258 1.4258 1.4682 2.0998 2.0998 2.2488 2.2488 2.7705 2.7705 2.8034 2.8038 2.9782 2.9782 2.9891 3.0041 3.1870 3.1870 3.3641 3.3641 3.5719 3.6030 3.6030 3.6262 4.0850 4.0850 4.1434 4.1462 4.2710 4.2710 4.2752 4.4063 4.4063 4.4222 4.4890 4.4890 4.7565 4.7568 4.7568 4.8188 4.9407 4.9407 4.9651 5.0178 5.0178 5.0623 5.1587 5.1587 5.8080 5.8080 6.0819 6.0882 6.0882 6.1197 8.4010 8.4010 8.4235 8.4720 8.5237 8.5237 9.0158 9.0158 9.0698 9.1035 10.1112 10.1112 11.7576 11.7880 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): -48.4661 -48.4661 -26.0958 -26.0958 -24.0153 -24.0153 -24.0144 -24.0144 -6.5123 -6.5110 -6.3344 -6.3240 -6.1549 -6.1474 -6.1330 -6.1282 1.4680 1.4969 1.6977 1.7096 1.7877 1.8081 2.3286 2.3517 2.7472 2.7932 2.7962 2.8215 2.9040 2.9103 3.0232 3.0243 3.1238 3.1559 3.1687 3.1818 3.5488 3.5553 3.5927 3.5943 4.0261 4.0314 4.2021 4.2355 4.2777 4.3139 4.3233 4.4075 4.4414 4.4477 4.4539 4.4627 4.6974 4.7335 4.8077 4.8101 4.8453 4.8550 4.9166 4.9638 4.9842 4.9894 5.1854 5.2791 5.9359 5.9489 6.0382 6.0385 6.1057 6.1108 8.3869 8.4016 8.4167 8.4690 8.7366 8.7676 9.0623 9.1186 9.2417 9.2842 10.6581 10.6824 11.2587 11.2746 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): -48.4663 -48.4663 -26.0961 -26.0961 -24.0157 -24.0157 -24.0149 -24.0149 -6.3719 -6.3719 -6.2812 -6.2812 -6.2597 -6.2597 -6.1916 -6.1916 1.5499 1.5499 1.6070 1.6070 1.6556 1.6556 2.2833 2.2833 2.8399 2.8399 2.8726 2.8726 2.9613 2.9613 2.9737 2.9737 3.1758 3.1758 3.2847 3.2847 3.4231 3.4231 3.4360 3.4360 4.1139 4.1139 4.2290 4.2290 4.3042 4.3042 4.3903 4.3903 4.4027 4.4027 4.4681 4.4681 4.5824 4.5824 4.8181 4.8181 4.8812 4.8812 4.9641 4.9641 4.9727 4.9727 5.0723 5.0723 6.0660 6.0660 6.0805 6.0805 6.4412 6.4412 8.2927 8.2927 8.6582 8.6582 9.0388 9.0388 9.2358 9.2358 9.3074 9.3074 10.8090 10.8092 10.8259 10.8261 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): -48.4658 -48.4658 -26.0963 -26.0963 -24.0157 -24.0157 -24.0157 -24.0157 -6.2841 -6.2841 -6.2750 -6.2750 -6.2554 -6.2554 -6.2554 -6.2554 1.4494 1.4494 1.5193 1.5193 1.5193 1.5193 2.0469 2.0469 2.9505 2.9505 2.9505 2.9505 3.0762 3.0762 3.0762 3.0762 3.0945 3.0945 3.4037 3.4037 3.4168 3.4168 3.4168 3.4168 4.1268 4.1268 4.3247 4.3247 4.3557 4.3557 4.3557 4.3557 4.4435 4.4435 4.4435 4.4435 4.7015 4.7015 4.7420 4.7420 4.7420 4.7420 4.8440 4.8440 4.9027 4.9027 4.9027 4.9027 6.4994 6.4994 6.5612 6.5612 6.5612 6.5612 8.5865 8.5865 8.5865 8.5865 9.1139 9.1139 9.2076 9.2076 9.2076 9.2076 10.4784 10.4784 10.4786 10.4792 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 7.2423 ev ! total energy = -562.20522631 Ry Harris-Foulkes estimate = -562.20522631 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -314.25969368 Ry hartree contribution = 213.06772356 Ry xc contribution = -169.02433930 Ry ewald contribution = -291.98891689 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NbCu3Se4.save init_run : 5.76s CPU 17.49s WALL ( 1 calls) electrons : 78.06s CPU 81.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 3.07s WALL ( 1 calls) potinit : 0.31s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 63.54s CPU 65.45s WALL ( 14 calls) sum_band : 9.67s CPU 10.07s WALL ( 14 calls) v_of_rho : 0.34s CPU 1.21s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.31s CPU 0.79s WALL ( 14 calls) newd : 4.43s CPU 4.68s WALL ( 14 calls) mix_rho : 0.31s CPU 1.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.19s WALL ( 290 calls) cegterg : 61.10s CPU 62.93s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.92s WALL ( 140 calls) addusdens : 1.65s CPU 1.65s WALL ( 14 calls) Called by *egterg: h_psi : 28.72s CPU 29.73s WALL ( 493 calls) s_psi : 3.81s CPU 3.90s WALL ( 493 calls) g_psi : 0.06s CPU 0.07s WALL ( 343 calls) cdiaghg : 16.89s CPU 17.41s WALL ( 473 calls) cegterg:over : 5.58s CPU 5.50s WALL ( 343 calls) cegterg:upda : 1.42s CPU 1.49s WALL ( 343 calls) cegterg:last : 0.85s CPU 0.88s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 21.03s CPU 21.37s WALL ( 493 calls) h_psi:vnl : 7.60s CPU 8.25s WALL ( 493 calls) add_vuspsi : 2.94s CPU 3.08s WALL ( 493 calls) General routines calbec : 6.53s CPU 6.98s WALL ( 633 calls) fft : 0.55s CPU 1.42s WALL ( 428 calls) ffts : 0.05s CPU 0.09s WALL ( 112 calls) fftw : 23.71s CPU 24.11s WALL ( 139560 calls) interpolate : 0.16s CPU 0.20s WALL ( 112 calls) Parallel routines fft_scatter : 16.89s CPU 16.83s WALL ( 140100 calls) PWSCF : 1m32.52s CPU 2m 9.50s WALL This run was terminated on: 12:43:59 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=