Program PWSCF v.5.1.1 starts on 18Jul2015 at 11:50: 4 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 66 48 13 2988 1816 271 Max 67 49 14 2993 1832 276 Sum 3197 2313 657 143503 87529 13143 bravais-lattice index = 14 lattice parameter (alat) = 12.2813 a.u. unit-cell volume = 1948.7457 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 12.281329 celldm(2)= 1.000000 celldm(3)= 1.052008 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 1.052008 ) 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 0.950563 ) 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.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5260040 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5260040 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5260040 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5260040 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5260040 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5260040 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5260040 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5260040 ) 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 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 18 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 0.2376408), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4752816), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2376408), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4752816), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2376408), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4752816), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2376408), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4752816), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2376408), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4752816), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2376408), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4752816), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143503 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 87529 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 468, 88) NL pseudopotentials 1.21 Mb ( 234, 340) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2991) G-vector shells 0.01 Mb ( 1451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 468, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.91 Mb ( 340, 2, 88) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 73.99561, renormalised to 74.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 45.9 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 69.4 secs total energy = -464.34821259 Ry Harris-Foulkes estimate = -464.83586224 Ry estimated scf accuracy < 1.06972228 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 4.9 total cpu time spent up to now is 98.6 secs total energy = -464.56344451 Ry Harris-Foulkes estimate = -464.95539880 Ry estimated scf accuracy < 1.70868658 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.2 total cpu time spent up to now is 116.6 secs total energy = -464.67003054 Ry Harris-Foulkes estimate = -464.70515098 Ry estimated scf accuracy < 0.10862225 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 6.1 total cpu time spent up to now is 150.8 secs total energy = -464.72055326 Ry Harris-Foulkes estimate = -464.72949664 Ry estimated scf accuracy < 0.11667270 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 166.7 secs total energy = -464.71661402 Ry Harris-Foulkes estimate = -464.72308953 Ry estimated scf accuracy < 0.05424107 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 1.1 total cpu time spent up to now is 184.6 secs total energy = -464.71431701 Ry Harris-Foulkes estimate = -464.71800166 Ry estimated scf accuracy < 0.01997403 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.6 total cpu time spent up to now is 205.9 secs total energy = -464.71673702 Ry Harris-Foulkes estimate = -464.71682035 Ry estimated scf accuracy < 0.00026014 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 7.1 total cpu time spent up to now is 241.1 secs total energy = -464.71698456 Ry Harris-Foulkes estimate = -464.71700835 Ry estimated scf accuracy < 0.00007064 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 3.7 total cpu time spent up to now is 261.9 secs total energy = -464.71700009 Ry Harris-Foulkes estimate = -464.71700499 Ry estimated scf accuracy < 0.00003357 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 1.2 total cpu time spent up to now is 277.9 secs total energy = -464.71699784 Ry Harris-Foulkes estimate = -464.71700145 Ry estimated scf accuracy < 0.00001431 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.4 total cpu time spent up to now is 298.5 secs total energy = -464.71700052 Ry Harris-Foulkes estimate = -464.71700063 Ry estimated scf accuracy < 0.00000100 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.4 total cpu time spent up to now is 316.2 secs total energy = -464.71700050 Ry Harris-Foulkes estimate = -464.71700059 Ry estimated scf accuracy < 0.00000042 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 3.8 total cpu time spent up to now is 336.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10997 PWs) bands (ev): -47.1165 -47.1165 -47.1040 -47.1040 -24.6894 -24.6894 -24.6482 -24.6482 -22.6414 -22.6414 -22.5703 -22.5703 -22.5400 -22.5400 -22.5129 -22.5129 -5.3482 -5.3482 -4.1503 -4.1503 -3.2753 -3.2753 -2.7030 -2.7030 -2.5474 -2.5474 -2.5385 -2.5385 -2.0986 -2.0986 -2.0892 -2.0892 2.3046 2.3046 2.4101 2.4101 2.7597 2.7597 3.7756 3.7756 3.8015 3.8015 4.1116 4.1116 4.1926 4.1926 4.5271 4.5271 4.8800 4.8800 5.0798 5.0798 5.2347 5.2347 5.3446 5.3446 5.6869 5.6869 5.7720 5.7720 6.5006 6.5006 6.8142 6.8142 7.0202 7.0202 7.0443 7.0443 7.1804 7.1804 7.6456 7.6456 8.4476 8.4476 9.3034 9.3034 9.4172 9.4172 9.5624 9.5624 9.8343 9.8343 9.9632 9.9632 9.9675 9.9675 10.3953 10.3953 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 1.0000 1.0000 0.9996 0.9996 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 0.2376 ( 10924 PWs) bands (ev): -47.1146 -47.1146 -47.1056 -47.1056 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5659 -22.5659 -22.5444 -22.5444 -22.5326 -22.5326 -5.2072 -5.2072 -4.3736 -4.3736 -3.1961 -3.1961 -2.7911 -2.7911 -2.4854 -2.4854 -2.4787 -2.4787 -2.1681 -2.1681 -2.1620 -2.1620 2.6266 2.6266 2.7055 2.7055 2.8607 2.8607 3.3699 3.3699 3.8834 3.8834 3.9130 3.9130 4.2058 4.2058 4.4732 4.4732 4.7700 4.7700 5.1965 5.1965 5.5202 5.5202 5.6683 5.6683 5.8658 5.8658 6.1025 6.1025 6.1592 6.1592 6.3282 6.3282 6.7313 6.7313 6.8223 6.8223 6.9957 6.9957 7.9614 7.9614 8.1785 8.1785 9.2377 9.2377 9.4148 9.4148 9.5141 9.5141 9.5296 9.5296 9.9151 9.9151 10.1262 10.1262 10.2511 10.2511 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 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 0.0000-0.4753 ( 10972 PWs) bands (ev): -47.1102 -47.1102 -47.1102 -47.1102 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5552 -22.5552 -22.5552 -22.5552 -4.8290 -4.8290 -4.8290 -4.8290 -2.9982 -2.9982 -2.9982 -2.9982 -2.3290 -2.3290 -2.3290 -2.3290 -2.3282 -2.3282 -2.3282 -2.3282 2.8672 2.8672 2.8672 2.8672 3.1938 3.1938 3.1938 3.1938 4.1687 4.1687 4.1687 4.1687 4.2555 4.2555 4.2555 4.2555 4.5116 4.5116 4.5116 4.5116 5.8933 5.8933 5.8933 5.8933 5.9983 5.9983 5.9983 5.9983 6.2384 6.2384 6.2384 6.2384 6.3471 6.3471 6.3471 6.3471 7.5970 7.5970 7.5970 7.5970 8.6446 8.6446 8.6446 8.6446 9.4202 9.4202 9.4202 9.4202 9.7111 9.7111 9.7111 9.7111 9.8973 9.8973 9.8973 9.8973 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 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 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 0.2500-0.0000 ( 10945 PWs) bands (ev): -47.1165 -47.1165 -47.1038 -47.1038 -24.6894 -24.6894 -24.6482 -24.6482 -22.6414 -22.6414 -22.5704 -22.5704 -22.5400 -22.5400 -22.5128 -22.5128 -5.1702 -5.1702 -4.0218 -4.0218 -3.8074 -3.8074 -3.1077 -3.1077 -2.4372 -2.4372 -2.2420 -2.2420 -2.0536 -2.0536 -1.9638 -1.9638 2.4909 2.4909 2.5453 2.5453 2.7208 2.7208 3.0487 3.0487 3.9270 3.9270 4.0327 4.0327 4.2270 4.2270 4.4488 4.4488 5.0542 5.0542 5.3473 5.3473 5.5121 5.5121 5.6620 5.6620 5.8941 5.8941 6.2382 6.2382 6.5204 6.5204 6.6868 6.6868 6.8765 6.8765 7.0634 7.0634 7.1646 7.1646 7.8156 7.8156 8.0270 8.0270 8.9302 8.9302 9.2271 9.2271 9.4729 9.4729 9.7610 9.7610 9.9404 9.9404 10.0538 10.0538 10.3878 10.3880 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 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 0.2376 ( 10948 PWs) bands (ev): -47.1146 -47.1146 -47.1057 -47.1057 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5659 -22.5659 -22.5444 -22.5444 -22.5326 -22.5326 -5.0328 -5.0328 -4.2312 -4.2312 -3.7171 -3.7171 -3.2246 -3.2246 -2.3895 -2.3895 -2.2143 -2.2143 -2.0953 -2.0953 -1.9971 -1.9971 2.6009 2.6009 2.6256 2.6256 2.9960 2.9960 3.0559 3.0559 3.7524 3.7524 3.9765 3.9765 4.2294 4.2294 4.6224 4.6224 5.1727 5.1727 5.3570 5.3570 5.6577 5.6577 5.7736 5.7736 6.0554 6.0554 6.1838 6.1838 6.3286 6.3286 6.5256 6.5256 6.6543 6.6543 6.8411 6.8411 7.0414 7.0414 7.8309 7.8309 8.0254 8.0254 8.8702 8.8702 9.2248 9.2248 9.5284 9.5284 9.6990 9.6990 9.8793 9.8793 10.0457 10.0457 10.2186 10.2186 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 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 0.2500-0.4753 ( 10966 PWs) bands (ev): -47.1102 -47.1102 -47.1102 -47.1102 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5552 -22.5552 -22.5552 -22.5552 -4.6664 -4.6664 -4.6661 -4.6661 -3.4843 -3.4843 -3.4836 -3.4836 -2.2724 -2.2724 -2.2712 -2.2712 -2.0760 -2.0760 -2.0746 -2.0746 2.5716 2.5716 2.5752 2.5752 3.2532 3.2532 3.2942 3.2942 4.0080 4.0080 4.0966 4.0966 4.4443 4.4443 4.4940 4.4940 5.0316 5.0316 5.1237 5.1237 5.6194 5.6194 5.6609 5.6609 5.9663 5.9663 6.0771 6.0771 6.2199 6.2199 6.3733 6.3733 6.7066 6.7066 6.8698 6.8698 7.3544 7.3544 7.4997 7.4997 8.6261 8.6261 8.6426 8.6426 9.2311 9.2311 9.2461 9.2461 9.6259 9.6259 9.6355 9.6355 9.9255 9.9255 10.0415 10.0415 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 1.0000 1.0000 0.0050 0.0050 0.0015 0.0015 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 0.0000 ( 10956 PWs) bands (ev): -47.1164 -47.1164 -47.1040 -47.1040 -24.6894 -24.6894 -24.6482 -24.6482 -22.6414 -22.6414 -22.5704 -22.5704 -22.5400 -22.5400 -22.5129 -22.5129 -4.8182 -4.8182 -4.3789 -4.3789 -3.6644 -3.6644 -3.6371 -3.6371 -2.3080 -2.3080 -2.0957 -2.0957 -1.9884 -1.9884 -1.9738 -1.9738 2.4660 2.4660 2.7358 2.7358 2.8213 2.8213 2.9213 2.9213 3.5942 3.5942 3.6645 3.6645 4.5215 4.5215 4.7995 4.7995 5.2071 5.2071 5.4391 5.4391 5.6564 5.6564 5.6765 5.6765 5.9773 5.9773 6.4810 6.4810 6.7104 6.7104 6.9029 6.9029 7.0471 7.0471 7.0807 7.0807 7.1437 7.1437 7.3933 7.3933 8.0009 8.0009 9.0102 9.0102 9.1806 9.1806 9.2411 9.2411 9.4004 9.4004 9.7153 9.7153 9.7769 9.7769 10.0430 10.0430 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 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 0.2376 ( 10936 PWs) bands (ev): -47.1145 -47.1145 -47.1057 -47.1057 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5660 -22.5660 -22.5445 -22.5445 -22.5326 -22.5326 -4.6795 -4.6795 -4.2848 -4.2848 -3.8739 -3.8739 -3.7631 -3.7631 -2.2792 -2.2792 -2.1276 -2.1276 -1.9739 -1.9739 -1.9673 -1.9673 2.4064 2.4064 2.6871 2.6871 2.8345 2.8345 3.3546 3.3546 3.4777 3.4777 3.8882 3.8882 4.7286 4.7286 4.7643 4.7643 5.0041 5.0041 5.5852 5.5852 5.7357 5.7357 5.9102 5.9102 6.2039 6.2039 6.3290 6.3290 6.4586 6.4586 6.5385 6.5385 6.8838 6.8838 6.9677 6.9677 7.2453 7.2453 7.3842 7.3842 8.1582 8.1582 8.8657 8.8657 9.0506 9.0506 9.1321 9.1321 9.3595 9.3595 9.5801 9.5801 10.0899 10.0900 10.2163 10.2164 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 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 = 0.0000-0.5000-0.4753 ( 10928 PWs) bands (ev): -47.1101 -47.1101 -47.1101 -47.1101 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5552 -22.5552 -22.5552 -22.5552 -4.3105 -4.3105 -4.3105 -4.3105 -4.0398 -4.0398 -4.0398 -4.0398 -2.2046 -2.2046 -2.2046 -2.2046 -1.9590 -1.9590 -1.9590 -1.9590 2.4193 2.4193 2.4193 2.4193 3.1115 3.1115 3.1115 3.1115 4.4271 4.4271 4.4271 4.4271 4.6947 4.6947 4.6947 4.6947 5.1647 5.1647 5.1647 5.1647 5.4729 5.4729 5.4729 5.4729 6.0838 6.0838 6.0838 6.0838 6.6180 6.6180 6.6180 6.6180 6.8577 6.8577 6.8577 6.8577 7.4893 7.4893 7.4893 7.4893 8.7842 8.7842 8.7842 8.7842 8.9402 8.9402 8.9402 8.9402 9.1013 9.1013 9.1013 9.1013 9.8741 9.8741 9.8741 9.8741 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 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 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 10949 PWs) bands (ev): -47.1165 -47.1165 -47.1038 -47.1038 -24.6894 -24.6894 -24.6482 -24.6482 -22.6414 -22.6414 -22.5704 -22.5704 -22.5400 -22.5400 -22.5129 -22.5129 -4.9932 -4.9932 -3.9538 -3.9538 -3.8958 -3.8958 -3.2607 -3.2607 -2.8991 -2.8991 -2.2321 -2.2321 -1.9984 -1.9984 -1.7730 -1.7730 2.6847 2.6847 2.6989 2.6989 2.9924 2.9924 3.1497 3.1497 3.9682 3.9682 4.0662 4.0662 4.3369 4.3369 4.4725 4.4725 4.8696 4.8696 5.2662 5.2662 5.5269 5.5269 5.6366 5.6366 5.9301 5.9301 6.2499 6.2499 6.4671 6.4671 6.7255 6.7255 6.7751 6.7751 7.1433 7.1433 7.2195 7.2195 7.2683 7.2683 8.0012 8.0012 8.5655 8.5655 9.3412 9.3412 9.5794 9.5794 9.6978 9.6978 9.7684 9.7684 10.2018 10.2018 10.3783 10.3783 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 1.0000 1.0000 1.0000 1.0000 0.3024 0.3024 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 0.2376 ( 10939 PWs) bands (ev): -47.1146 -47.1146 -47.1057 -47.1057 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5660 -22.5660 -22.5445 -22.5445 -22.5326 -22.5326 -4.8612 -4.8612 -4.1049 -4.1049 -3.8499 -3.8499 -3.3718 -3.3718 -2.8150 -2.8150 -2.3446 -2.3446 -1.9628 -1.9628 -1.8056 -1.8056 2.6609 2.6609 2.8229 2.8229 3.1786 3.1786 3.2514 3.2514 3.8704 3.8704 4.1937 4.1937 4.3924 4.3924 4.5818 4.5818 5.0960 5.0960 5.3437 5.3437 5.4216 5.4216 5.7828 5.7828 5.9168 5.9168 6.1610 6.1610 6.2832 6.2832 6.4018 6.4018 6.5891 6.5891 6.9812 6.9812 7.2104 7.2104 7.4538 7.4538 8.0963 8.0963 8.6722 8.6722 9.0580 9.0580 9.7241 9.7241 9.8172 9.8172 9.9054 9.9054 9.9702 9.9702 10.1316 10.1316 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 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.2500-0.4753 ( 10966 PWs) bands (ev): -47.1102 -47.1102 -47.1102 -47.1102 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5552 -22.5552 -22.5552 -22.5552 -4.5120 -4.5120 -4.5116 -4.5116 -3.6238 -3.6238 -3.6235 -3.6235 -2.5928 -2.5928 -2.5925 -2.5925 -1.8824 -1.8824 -1.8810 -1.8810 2.6428 2.6428 2.6577 2.6577 3.4850 3.4850 3.4909 3.4909 4.3653 4.3653 4.4194 4.4194 4.5361 4.5361 4.5550 4.5550 4.9446 4.9446 4.9773 4.9773 5.5907 5.5907 5.7256 5.7256 5.8182 5.8182 5.8276 5.8276 5.9983 5.9983 6.1534 6.1534 6.8277 6.8277 6.9245 6.9245 7.3247 7.3247 7.5400 7.5400 8.5853 8.5853 8.6181 8.6181 9.0912 9.0912 9.1050 9.1050 9.7208 9.7208 9.7401 9.7401 9.9321 9.9321 9.9569 9.9569 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 1.0000 1.0000 0.0918 0.0918 0.0090 0.0090 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 0.0000 ( 10936 PWs) bands (ev): -47.1165 -47.1165 -47.1038 -47.1038 -24.6894 -24.6894 -24.6482 -24.6482 -22.6414 -22.6414 -22.5705 -22.5705 -22.5400 -22.5400 -22.5129 -22.5129 -4.6297 -4.6297 -4.3322 -4.3322 -3.6178 -3.6178 -3.6036 -3.6036 -3.0340 -3.0340 -2.2602 -2.2602 -2.0946 -2.0946 -1.6408 -1.6408 2.9053 2.9053 3.0494 3.0494 3.1526 3.1526 3.4490 3.4490 3.6604 3.6604 3.8376 3.8376 4.3793 4.3793 4.7634 4.7634 5.0589 5.0589 5.3120 5.3120 5.4064 5.4064 5.7113 5.7113 5.9162 5.9162 6.1172 6.1172 6.3480 6.3480 6.6720 6.6720 6.7233 6.7233 6.8646 6.8646 6.9661 6.9661 7.5494 7.5494 7.6803 7.6803 8.2908 8.2908 9.4548 9.4548 9.5529 9.5529 9.7699 9.7699 9.9374 9.9374 10.0469 10.0469 10.2057 10.2057 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 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 k = 0.2500-0.5000 0.2376 ( 10944 PWs) bands (ev): -47.1146 -47.1146 -47.1057 -47.1057 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5660 -22.5660 -22.5445 -22.5445 -22.5326 -22.5326 -4.5024 -4.5024 -4.2396 -4.2396 -3.7915 -3.7915 -3.7265 -3.7265 -2.9411 -2.9411 -2.4009 -2.4009 -2.0290 -2.0290 -1.7061 -1.7061 2.8482 2.8482 3.0746 3.0746 3.3668 3.3668 3.5646 3.5646 3.7155 3.7155 3.9742 3.9742 4.5809 4.5809 4.9425 4.9425 5.1219 5.1219 5.2109 5.2109 5.5559 5.5559 5.8184 5.8184 5.8618 5.8618 5.9793 5.9793 6.1727 6.1727 6.4190 6.4190 6.5843 6.5843 6.8685 6.8685 6.9249 6.9249 7.3627 7.3627 7.9170 7.9170 8.5219 8.5219 9.0331 9.0331 9.6054 9.6054 9.7966 9.7966 9.9056 9.9056 10.0587 10.0587 10.1645 10.1645 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 1.0000 1.0000 1.0000 1.0000 0.9143 0.9143 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 = 0.2500-0.5000-0.4753 ( 10932 PWs) bands (ev): -47.1101 -47.1101 -47.1101 -47.1101 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5553 -22.5553 -22.5553 -22.5553 -4.1700 -4.1700 -4.1699 -4.1699 -3.9983 -3.9983 -3.9979 -3.9979 -2.6930 -2.6930 -2.6925 -2.6925 -1.8674 -1.8674 -1.8668 -1.8668 2.8624 2.8624 2.8780 2.8780 3.5229 3.5229 3.5355 3.5355 4.4272 4.4272 4.4793 4.4793 4.8320 4.8320 4.8657 4.8657 5.0834 5.0834 5.1355 5.1355 5.3682 5.3682 5.5094 5.5094 5.7645 5.7645 5.7849 5.7849 6.1201 6.1201 6.2682 6.2682 6.6785 6.6785 6.7784 6.7784 7.0660 7.0660 7.1030 7.1030 8.6160 8.6160 8.6450 8.6450 9.0436 9.0436 9.0522 9.0522 9.4368 9.4368 9.4388 9.4388 10.0044 10.0044 10.0779 10.0779 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 1.0000 1.0000 0.0105 0.0105 0.0013 0.0013 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 0.0000 ( 10864 PWs) bands (ev): -47.1164 -47.1164 -47.1035 -47.1035 -24.6894 -24.6894 -24.6482 -24.6482 -22.6413 -22.6413 -22.5705 -22.5705 -22.5400 -22.5400 -22.5129 -22.5129 -4.2882 -4.2882 -4.2745 -4.2745 -3.6606 -3.6606 -3.5648 -3.5648 -3.5613 -3.5613 -2.4131 -2.4131 -2.2246 -2.2246 -1.5640 -1.5640 3.6803 3.6803 3.6869 3.6869 3.7253 3.7253 3.7302 3.7302 4.0000 4.0000 4.1697 4.1697 4.1885 4.1885 4.3210 4.3210 4.4058 4.4058 5.0191 5.0191 5.0920 5.0920 5.0944 5.0944 6.1377 6.1377 6.2749 6.2749 6.4254 6.4254 6.4852 6.4852 6.6470 6.6470 6.7301 6.7301 6.7620 6.7620 6.7936 6.7936 7.2875 7.2875 8.4799 8.4799 9.5271 9.5271 9.5310 9.5310 9.9602 9.9602 10.1181 10.1181 10.1739 10.1739 10.1987 10.1987 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 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 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 0.2376 ( 10956 PWs) bands (ev): -47.1146 -47.1146 -47.1058 -47.1058 -24.6829 -24.6829 -24.6538 -24.6538 -22.6235 -22.6235 -22.5661 -22.5661 -22.5445 -22.5445 -22.5326 -22.5326 -4.1963 -4.1963 -4.1844 -4.1844 -3.6856 -3.6856 -3.6855 -3.6855 -3.5105 -3.5105 -2.6408 -2.6408 -2.1362 -2.1362 -1.6695 -1.6695 3.7387 3.7387 3.8313 3.8313 3.8574 3.8574 3.9552 3.9552 4.0361 4.0361 4.1056 4.1056 4.4645 4.4645 4.5189 4.5189 4.5945 4.5945 4.6101 4.6101 5.1319 5.1319 5.5879 5.5879 5.8368 5.8368 5.9502 5.9502 6.2733 6.2733 6.3345 6.3345 6.4660 6.4660 6.5131 6.5131 6.9376 6.9376 7.0764 7.0764 7.4848 7.4848 8.7384 8.7384 8.7517 8.7517 9.7554 9.7554 9.8374 9.8374 9.9964 9.9964 10.0355 10.0355 10.1283 10.1283 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 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 =-0.5000-0.5000-0.4753 ( 10928 PWs) bands (ev): -47.1101 -47.1101 -47.1101 -47.1101 -24.6679 -24.6679 -24.6679 -24.6679 -22.5790 -22.5790 -22.5790 -22.5790 -22.5553 -22.5553 -22.5553 -22.5553 -3.9567 -3.9567 -3.9567 -3.9567 -3.9500 -3.9500 -3.9500 -3.9500 -3.1121 -3.1121 -3.1121 -3.1121 -1.9115 -1.9115 -1.9115 -1.9115 3.8845 3.8845 3.8845 3.8845 4.0176 4.0176 4.0176 4.0176 4.0602 4.0602 4.0602 4.0602 4.6490 4.6490 4.6490 4.6490 5.1210 5.1210 5.1210 5.1210 5.2134 5.2134 5.2134 5.2134 5.5173 5.5173 5.5173 5.5173 6.2785 6.2785 6.2785 6.2785 6.4897 6.4897 6.4897 6.4897 6.7639 6.7639 6.7639 6.7639 8.3843 8.3843 8.3843 8.3843 9.0530 9.0530 9.0530 9.0530 9.3082 9.3082 9.3082 9.3082 10.2701 10.2701 10.2701 10.2701 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 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 the Fermi energy is 8.5542 ev ! total energy = -464.71700056 Ry Harris-Foulkes estimate = -464.71700056 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.42276152 Ry hartree contribution = 103.93631838 Ry xc contribution = -170.09686891 Ry ewald contribution = -251.13347819 Ry smearing contrib. (-TS) = -0.00021033 Ry convergence has been achieved in 13 iterations Writing output data file NbTe4.save init_run : 12.36s CPU 22.38s WALL ( 1 calls) electrons : 283.75s CPU 290.64s WALL ( 1 calls) Called by init_run: wfcinit : 6.83s CPU 7.82s WALL ( 1 calls) potinit : 0.52s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 235.88s CPU 239.88s WALL ( 13 calls) sum_band : 35.25s CPU 35.80s WALL ( 13 calls) v_of_rho : 0.37s CPU 1.22s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.35s CPU 0.80s WALL ( 14 calls) newd : 12.75s CPU 13.00s WALL ( 14 calls) mix_rho : 0.34s CPU 1.73s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.65s WALL ( 486 calls) cegterg : 223.23s CPU 227.11s WALL ( 234 calls) Called by sum_band: sum_band:bec : 4.04s CPU 4.14s WALL ( 234 calls) addusdens : 4.18s CPU 4.19s WALL ( 13 calls) Called by *egterg: h_psi : 126.00s CPU 128.96s WALL ( 1046 calls) s_psi : 19.83s CPU 19.89s WALL ( 1046 calls) g_psi : 0.21s CPU 0.21s WALL ( 794 calls) cdiaghg : 49.02s CPU 48.88s WALL ( 1028 calls) cegterg:over : 14.20s CPU 14.04s WALL ( 794 calls) cegterg:upda : 5.12s CPU 5.32s WALL ( 794 calls) cegterg:last : 2.69s CPU 2.74s WALL ( 239 calls) Called by h_psi: h_psi:vloc : 88.86s CPU 89.63s WALL ( 1046 calls) h_psi:vnl : 36.90s CPU 39.01s WALL ( 1046 calls) add_vuspsi : 15.75s CPU 16.18s WALL ( 1046 calls) General routines calbec : 29.03s CPU 30.64s WALL ( 1280 calls) fft : 1.06s CPU 1.89s WALL ( 418 calls) ffts : 0.08s CPU 0.12s WALL ( 108 calls) fftw : 100.35s CPU 100.81s WALL ( 254680 calls) interpolate : 0.20s CPU 0.25s WALL ( 108 calls) Parallel routines fft_scatter : 56.59s CPU 56.82s WALL ( 255206 calls) PWSCF : 5m 7.13s CPU 5m48.08s WALL This run was terminated on: 11:55:51 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=