Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:15: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 32 9 1978 1194 181 Max 45 33 10 1982 1216 185 Sum 3181 2305 657 142599 86857 13087 bravais-lattice index = 14 lattice parameter (alat) = 12.2520 a.u. unit-cell volume = 1935.1211 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.252038 celldm(2)= 1.000000 celldm(3)= 1.052163 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 1.052163 ) 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 0.950423 ) PseudoPot. # 1 for Nb read from file: /users/gautes/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: /users/gautes/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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 ) ( 0.5260816 ) 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 and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 0.2376057), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4752115), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2376057), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4752115), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2376057), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4752115), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2376057), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4752115), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2376057), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4752115), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2376057), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4752115), 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: 142599 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 86857 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 306, 88) NL pseudopotentials 0.79 Mb ( 153, 340) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 1981) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 306, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.91 Mb ( 340, 2, 88) Arrays for rho mixing 0.50 Mb ( 4096, 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 6.7 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 21.6 secs total energy = -458.01819571 Ry Harris-Foulkes estimate = -462.45382136 Ry estimated scf accuracy < 5.28934974 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-03, avg # of iterations = 4.7 total cpu time spent up to now is 38.1 secs total energy = -458.10437884 Ry Harris-Foulkes estimate = -467.93174878 Ry estimated scf accuracy < 27.90506457 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-03, avg # of iterations = 4.7 total cpu time spent up to now is 54.3 secs total energy = -461.43345135 Ry Harris-Foulkes estimate = -461.58556839 Ry estimated scf accuracy < 0.57393743 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 3.6 total cpu time spent up to now is 65.0 secs total energy = -461.49327518 Ry Harris-Foulkes estimate = -461.51103137 Ry estimated scf accuracy < 0.05653982 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 5.2 total cpu time spent up to now is 79.9 secs total energy = -461.50509641 Ry Harris-Foulkes estimate = -461.50791726 Ry estimated scf accuracy < 0.01060667 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.0 total cpu time spent up to now is 91.5 secs total energy = -461.50644326 Ry Harris-Foulkes estimate = -461.50648665 Ry estimated scf accuracy < 0.00032921 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 6.9 total cpu time spent up to now is 111.3 secs total energy = -461.50661123 Ry Harris-Foulkes estimate = -461.50665761 Ry estimated scf accuracy < 0.00011538 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.4 total cpu time spent up to now is 121.8 secs total energy = -461.50663531 Ry Harris-Foulkes estimate = -461.50663691 Ry estimated scf accuracy < 0.00000801 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 132.8 secs total energy = -461.50663639 Ry Harris-Foulkes estimate = -461.50663673 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.3 total cpu time spent up to now is 145.6 secs total energy = -461.50663661 Ry Harris-Foulkes estimate = -461.50663661 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-11, avg # of iterations = 3.2 total cpu time spent up to now is 158.4 secs total energy = -461.50663661 Ry Harris-Foulkes estimate = -461.50663662 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 167.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10917 PWs) bands (ev): -45.3585 -45.3585 -45.2987 -45.2987 -24.0754 -24.0754 -23.6593 -23.6593 -22.1280 -22.1280 -21.8542 -21.8542 -21.5073 -21.5073 -21.3130 -21.3130 -10.0655 -10.0655 -7.4299 -7.4299 -6.0446 -6.0446 -5.9023 -5.9023 -4.9403 -4.9403 -4.9111 -4.9111 -1.5261 -1.5261 -0.9315 -0.9315 -0.2176 -0.2176 0.6229 0.6229 0.6589 0.6589 1.2803 1.2803 2.4907 2.4907 3.3531 3.3531 3.3777 3.3777 3.9442 3.9442 4.2738 4.2738 4.2885 4.2885 4.4408 4.4408 4.5322 4.5322 4.6849 4.6849 5.1633 5.1633 5.5105 5.5105 6.1350 6.1350 7.3813 7.3813 7.5945 7.5945 7.6862 7.6862 7.8292 7.8292 7.9445 7.9445 8.9542 8.9542 9.6623 9.6623 9.9635 9.9635 10.0628 10.0628 11.4950 11.4950 11.6607 11.6607 11.9216 11.9216 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 0.2376 ( 10840 PWs) bands (ev): -45.3495 -45.3495 -45.3073 -45.3073 -24.0048 -24.0048 -23.7084 -23.7084 -22.1079 -22.1079 -21.9178 -21.9178 -21.4796 -21.4796 -21.3422 -21.3422 -9.7217 -9.7217 -7.8827 -7.8827 -5.8848 -5.8848 -5.7632 -5.7632 -5.0828 -5.0828 -5.0827 -5.0827 -1.3959 -1.3959 -0.9188 -0.9188 0.0410 0.0410 0.4249 0.4249 0.9376 0.9376 1.1889 1.1889 2.0290 2.0290 3.2182 3.2182 3.2200 3.2200 3.6229 3.6229 3.6558 3.6558 4.5635 4.5635 4.8854 4.8854 4.8918 4.8918 5.1545 5.1545 5.1800 5.1800 5.5716 5.5716 5.7374 5.7374 7.5004 7.5004 7.8181 7.8181 8.0211 8.0211 8.2933 8.2933 8.3298 8.3298 8.4032 8.4032 9.7120 9.7120 10.0795 10.0795 10.2227 10.2227 11.1913 11.1913 11.3693 11.3693 11.3955 11.3955 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 = 0.0000 0.0000-0.4752 ( 10900 PWs) bands (ev): -45.3287 -45.3287 -45.3287 -45.3287 -23.8458 -23.8458 -23.8458 -23.8458 -22.0346 -22.0346 -22.0346 -22.0346 -21.4117 -21.4117 -21.4117 -21.4117 -8.8518 -8.8518 -8.8518 -8.8518 -5.4899 -5.4899 -5.4899 -5.4899 -5.4250 -5.4250 -5.4250 -5.4250 -1.0898 -1.0898 -1.0898 -1.0898 0.4483 0.4483 0.4483 0.4483 0.7607 0.7607 0.7607 0.7607 3.0252 3.0252 3.0252 3.0252 3.2207 3.2207 3.2207 3.2207 3.2326 3.2326 3.2326 3.2326 5.0619 5.0619 5.0619 5.0619 5.6380 5.6380 5.6380 5.6380 5.9705 5.9705 5.9705 5.9705 7.3769 7.3769 7.3769 7.3769 8.2570 8.2570 8.2570 8.2570 9.1438 9.1438 9.1438 9.1438 9.5268 9.5268 9.5268 9.5268 10.6531 10.6531 10.6531 10.6531 10.9455 10.9455 10.9455 10.9455 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 = 0.0000 0.2500-0.0000 ( 10869 PWs) bands (ev): -45.3585 -45.3585 -45.2984 -45.2984 -24.0754 -24.0754 -23.6593 -23.6593 -22.1280 -22.1280 -21.8543 -21.8543 -21.5074 -21.5074 -21.3130 -21.3130 -10.0496 -10.0496 -7.4058 -7.4058 -6.0843 -6.0843 -5.9274 -5.9274 -5.0745 -5.0745 -4.9150 -4.9150 -1.3526 -1.3526 -0.9260 -0.9260 0.0243 0.0243 0.7152 0.7152 0.7475 0.7475 1.2196 1.2196 2.6918 2.6918 3.3401 3.3401 3.3696 3.3696 3.8376 3.8376 4.0568 4.0568 4.2832 4.2832 4.3704 4.3704 4.4151 4.4151 4.6523 4.6523 4.9500 4.9500 5.3499 5.3499 6.1685 6.1685 7.1459 7.1459 7.4408 7.4408 7.5475 7.5475 7.9326 7.9326 8.2478 8.2478 8.7941 8.7941 9.5330 9.5330 9.7659 9.7659 10.7692 10.7692 11.7406 11.7406 11.9883 11.9883 12.2117 12.2117 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 ( 10883 PWs) bands (ev): -45.3498 -45.3498 -45.3074 -45.3074 -24.0048 -24.0048 -23.7085 -23.7085 -22.1079 -22.1079 -21.9179 -21.9179 -21.4797 -21.4797 -21.3423 -21.3423 -9.7048 -9.7048 -7.8599 -7.8599 -5.9317 -5.9317 -5.7886 -5.7886 -5.2137 -5.2137 -5.0748 -5.0748 -1.2273 -1.2273 -0.8766 -0.8766 0.2684 0.2684 0.5023 0.5023 0.8879 0.8879 1.2636 1.2636 2.2128 2.2128 3.0745 3.0745 3.2292 3.2292 3.4054 3.4054 3.6225 3.6225 4.5423 4.5423 4.7182 4.7182 4.9500 4.9500 5.0410 5.0410 5.2121 5.2121 5.4896 5.4896 5.5772 5.5772 7.4692 7.4692 7.6578 7.6578 7.8138 7.8138 8.2660 8.2660 8.3708 8.3708 8.5420 8.5420 9.5155 9.5155 9.8219 9.8219 10.8379 10.8379 11.4801 11.4801 11.7336 11.7336 11.8559 11.8559 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 0.7684 0.7684 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 0.2500-0.4752 ( 10888 PWs) bands (ev): -45.3286 -45.3286 -45.3286 -45.3286 -23.8458 -23.8458 -23.8458 -23.8458 -22.0346 -22.0346 -22.0346 -22.0346 -21.4118 -21.4118 -21.4118 -21.4118 -8.8322 -8.8322 -8.8321 -8.8321 -5.5657 -5.5657 -5.5648 -5.5648 -5.4435 -5.4435 -5.4434 -5.4434 -0.9552 -0.9552 -0.9550 -0.9550 0.4155 0.4155 0.4208 0.4208 0.9750 0.9750 0.9845 0.9845 2.9497 2.9497 2.9778 2.9778 3.1076 3.1076 3.1204 3.1204 3.2396 3.2396 3.2551 3.2551 4.9298 4.9298 4.9461 4.9461 5.4985 5.4985 5.5548 5.5548 6.0068 6.0068 6.0690 6.0690 7.3430 7.3430 7.3617 7.3617 8.1645 8.1645 8.2311 8.2311 8.9967 8.9967 9.0290 9.0290 9.3479 9.3479 9.3483 9.3483 10.9211 10.9211 10.9594 10.9594 11.3888 11.3888 11.4377 11.4377 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 = 0.0000-0.5000 0.0000 ( 10884 PWs) bands (ev): -45.3584 -45.3584 -45.2987 -45.2987 -24.0754 -24.0754 -23.6593 -23.6593 -22.1280 -22.1280 -21.8543 -21.8543 -21.5075 -21.5075 -21.3130 -21.3130 -10.0335 -10.0335 -7.3798 -7.3798 -6.1380 -6.1380 -5.9389 -5.9389 -5.2068 -5.2068 -4.9064 -4.9064 -1.2268 -1.2268 -0.9335 -0.9335 0.3611 0.3611 0.7781 0.7781 0.8837 0.8837 1.1882 1.1882 3.2174 3.2174 3.3279 3.3279 3.3717 3.3717 3.4700 3.4700 3.7549 3.7549 3.8801 3.8801 4.2873 4.2873 4.4084 4.4084 4.6150 4.6150 4.7510 4.7510 5.2290 5.2290 6.2010 6.2010 7.1607 7.1607 7.4795 7.4795 7.5719 7.5719 7.9433 7.9433 8.4860 8.4860 9.0321 9.0321 9.0358 9.0358 9.5200 9.5200 11.5894 11.5894 11.8717 11.8717 11.9460 11.9460 12.2598 12.2598 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 0.9951 0.9951 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 ( 10868 PWs) bands (ev): -45.3497 -45.3497 -45.3073 -45.3073 -24.0048 -24.0048 -23.7085 -23.7085 -22.1079 -22.1079 -21.9179 -21.9179 -21.4798 -21.4798 -21.3423 -21.3423 -9.6876 -9.6876 -7.8359 -7.8359 -5.9944 -5.9944 -5.7970 -5.7970 -5.3341 -5.3341 -5.0668 -5.0668 -1.0978 -1.0978 -0.8553 -0.8553 0.5342 0.5342 0.6088 0.6088 0.9195 0.9195 1.3597 1.3597 2.6466 2.6466 2.8129 2.8129 2.9344 2.9344 3.2448 3.2448 3.5814 3.5814 4.4596 4.4596 4.5139 4.5139 4.9295 4.9295 4.9855 4.9855 5.1792 5.1792 5.3790 5.3790 5.4630 5.4630 7.5984 7.5984 7.6839 7.6839 7.8877 7.8877 8.1739 8.1739 8.4264 8.4264 8.8435 8.8435 8.9870 8.9870 9.6779 9.6779 11.4343 11.4343 11.5541 11.5541 11.7292 11.7292 12.0092 12.0092 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 0.9999 0.9999 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 = 0.0000-0.5000-0.4752 ( 10844 PWs) bands (ev): -45.3285 -45.3285 -45.3285 -45.3285 -23.8458 -23.8458 -23.8458 -23.8458 -22.0347 -22.0347 -22.0347 -22.0347 -21.4118 -21.4118 -21.4118 -21.4118 -8.8119 -8.8119 -8.8119 -8.8119 -5.6560 -5.6560 -5.6560 -5.6560 -5.4418 -5.4418 -5.4418 -5.4418 -0.8475 -0.8475 -0.8475 -0.8475 0.3893 0.3893 0.3893 0.3893 1.3712 1.3712 1.3712 1.3712 2.5748 2.5748 2.5748 2.5748 3.1884 3.1884 3.1884 3.1884 3.2595 3.2595 3.2595 3.2595 4.7399 4.7399 4.7399 4.7399 5.4477 5.4477 5.4477 5.4477 6.0625 6.0625 6.0625 6.0625 7.4397 7.4397 7.4397 7.4397 8.3483 8.3483 8.3483 8.3483 8.7597 8.7597 8.7597 8.7597 9.2539 9.2539 9.2539 9.2539 11.0370 11.0370 11.0370 11.0370 11.4941 11.4941 11.4941 11.4941 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 ( 10867 PWs) bands (ev): -45.3584 -45.3584 -45.2985 -45.2985 -24.0754 -24.0754 -23.6593 -23.6593 -22.1280 -22.1280 -21.8543 -21.8543 -21.5075 -21.5075 -21.3130 -21.3130 -10.0337 -10.0337 -7.3815 -7.3815 -6.1062 -6.1062 -5.9701 -5.9701 -5.0817 -5.0817 -5.0456 -5.0456 -1.1264 -1.1264 -0.9311 -0.9311 0.2073 0.2073 0.7747 0.7747 0.9136 0.9136 1.1676 1.1676 2.8387 2.8387 3.3325 3.3325 3.3558 3.3558 3.7712 3.7712 3.9947 3.9947 4.1594 4.1594 4.2571 4.2571 4.3467 4.3467 4.6451 4.6451 4.8856 4.8856 5.0421 5.0421 6.2049 6.2049 6.9144 6.9144 7.1688 7.1688 7.8203 7.8203 7.9389 7.9389 8.1885 8.1885 8.6963 8.6963 9.4914 9.4914 9.6331 9.6331 11.3821 11.3821 11.9657 11.9657 12.0071 12.0071 12.3629 12.3629 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 = 0.2500 0.2500 0.2376 ( 10883 PWs) bands (ev): -45.3498 -45.3498 -45.3073 -45.3073 -24.0048 -24.0048 -23.7085 -23.7085 -22.1079 -22.1079 -21.9179 -21.9179 -21.4798 -21.4798 -21.3423 -21.3423 -9.6878 -9.6878 -7.8369 -7.8369 -5.9536 -5.9536 -5.8386 -5.8386 -5.2096 -5.2096 -5.2015 -5.2015 -1.0170 -1.0170 -0.8500 -0.8500 0.4531 0.4531 0.6330 0.6330 0.8393 0.8393 1.3273 1.3273 2.3569 2.3569 3.0663 3.0663 3.0993 3.0993 3.3461 3.3461 3.4682 3.4682 4.5051 4.5051 4.6483 4.6483 4.8937 4.8937 5.0130 5.0130 5.2467 5.2467 5.4221 5.4221 5.4594 5.4594 7.2530 7.2530 7.5029 7.5029 7.8937 7.8937 7.9553 7.9553 8.5208 8.5208 8.6297 8.6297 9.3281 9.3281 9.6990 9.6990 11.4835 11.4835 11.7331 11.7331 11.7682 11.7682 11.8353 11.8353 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 0.9404 0.9404 0.0052 0.0052 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 0.2500-0.4752 ( 10878 PWs) bands (ev): -45.3286 -45.3286 -45.3286 -45.3286 -23.8458 -23.8458 -23.8458 -23.8458 -22.0347 -22.0347 -22.0347 -22.0347 -21.4118 -21.4118 -21.4118 -21.4118 -8.8124 -8.8124 -8.8124 -8.8124 -5.5802 -5.5802 -5.5795 -5.5795 -5.5225 -5.5225 -5.5221 -5.5221 -0.8152 -0.8152 -0.8128 -0.8128 0.4339 0.4339 0.4550 0.4550 1.1305 1.1305 1.1306 1.1306 2.9399 2.9399 2.9652 2.9652 3.0123 3.0123 3.0174 3.0174 3.1971 3.1971 3.2097 3.2097 4.9003 4.9003 4.9058 4.9058 5.4010 5.4010 5.4090 5.4090 6.0721 6.0721 6.0928 6.0928 7.2970 7.2970 7.3069 7.3069 8.0718 8.0718 8.1577 8.1577 8.7514 8.7514 8.7940 8.7940 9.3610 9.3610 9.3668 9.3668 11.1719 11.1719 11.1784 11.1784 11.4011 11.4011 11.4205 11.4205 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 = 0.2500-0.5000 0.0000 ( 10846 PWs) bands (ev): -45.3584 -45.3584 -45.2984 -45.2984 -24.0753 -24.0753 -23.6593 -23.6593 -22.1280 -22.1280 -21.8543 -21.8543 -21.5076 -21.5076 -21.3131 -21.3131 -10.0174 -10.0174 -7.3551 -7.3551 -6.1466 -6.1466 -5.9948 -5.9948 -5.1992 -5.1992 -5.0518 -5.0518 -0.9957 -0.9957 -0.9026 -0.9026 0.4888 0.4888 0.8389 0.8389 1.0390 1.0390 1.2122 1.2122 3.2459 3.2459 3.3221 3.3221 3.3541 3.3541 3.4836 3.4836 3.7566 3.7566 3.8850 3.8850 4.0952 4.0952 4.3005 4.3005 4.6225 4.6225 4.7129 4.7129 4.8675 4.8675 6.2389 6.2389 6.9401 6.9401 7.1417 7.1417 7.9442 7.9442 8.0085 8.0085 8.2051 8.2051 8.8613 8.8613 9.0459 9.0459 9.5051 9.5051 11.8554 11.8554 12.1339 12.1339 12.2166 12.2166 12.3531 12.3531 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 = 0.2500-0.5000 0.2376 ( 10838 PWs) bands (ev): -45.3496 -45.3496 -45.3072 -45.3072 -24.0048 -24.0048 -23.7085 -23.7085 -22.1079 -22.1079 -21.9179 -21.9179 -21.4798 -21.4798 -21.3423 -21.3423 -9.6705 -9.6705 -7.8127 -7.8127 -6.0003 -6.0003 -5.8629 -5.8629 -5.3262 -5.3262 -5.1973 -5.1973 -0.8858 -0.8858 -0.8056 -0.8056 0.6567 0.6567 0.7993 0.7993 0.8983 0.8983 1.4149 1.4149 2.7201 2.7201 2.8141 2.8141 2.9450 2.9450 3.0918 3.0918 3.4269 3.4269 4.3893 4.3893 4.5252 4.5252 4.7900 4.7900 4.9895 4.9895 5.2276 5.2276 5.3251 5.3251 5.4000 5.4000 7.2565 7.2565 7.4867 7.4867 7.9894 7.9894 8.0864 8.0864 8.4600 8.4600 8.8156 8.8156 8.9123 8.9123 9.5461 9.5461 11.4993 11.4993 11.6279 11.6279 11.7025 11.7025 11.8920 11.8920 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 0.9993 0.9993 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 = 0.2500-0.5000-0.4752 ( 10852 PWs) bands (ev): -45.3285 -45.3285 -45.3285 -45.3285 -23.8458 -23.8458 -23.8458 -23.8458 -22.0347 -22.0347 -22.0347 -22.0347 -21.4119 -21.4119 -21.4119 -21.4119 -8.7920 -8.7920 -8.7920 -8.7920 -5.6528 -5.6528 -5.6528 -5.6528 -5.5387 -5.5387 -5.5379 -5.5379 -0.7115 -0.7115 -0.7080 -0.7080 0.4686 0.4686 0.4922 0.4922 1.4487 1.4487 1.4597 1.4597 2.5839 2.5839 2.5854 2.5854 2.9865 2.9865 3.0172 3.0172 3.2796 3.2796 3.2888 3.2888 4.7667 4.7667 4.7851 4.7851 5.2876 5.2876 5.3269 5.3269 6.1019 6.1019 6.1037 6.1037 7.3704 7.3704 7.3869 7.3869 8.2143 8.2143 8.2306 8.2306 8.5157 8.5157 8.5281 8.5281 9.3194 9.3194 9.3301 9.3301 10.9434 10.9434 10.9563 10.9563 11.4970 11.4970 11.5129 11.5129 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 0.9582 0.9582 0.9025 0.9025 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 ( 10768 PWs) bands (ev): -45.3583 -45.3583 -45.2980 -45.2980 -24.0753 -24.0753 -23.6594 -23.6594 -22.1280 -22.1280 -21.8544 -21.8544 -21.5076 -21.5076 -21.3130 -21.3130 -10.0011 -10.0011 -7.3285 -7.3285 -6.1684 -6.1684 -6.0381 -6.0381 -5.2082 -5.2082 -5.1666 -5.1666 -1.0037 -1.0037 -0.6797 -0.6797 0.7114 0.7114 0.9052 0.9052 1.0261 1.0261 1.4911 1.4911 3.2570 3.2570 3.3111 3.3111 3.3385 3.3385 3.6178 3.6178 3.6573 3.6573 3.7923 3.7923 3.9733 3.9733 3.9808 3.9808 4.3562 4.3562 4.6231 4.6231 4.7258 4.7258 6.2744 6.2744 7.0132 7.0132 7.1324 7.1324 7.9538 7.9538 7.9607 7.9607 8.5389 8.5389 8.6924 8.6924 8.9057 8.9057 9.2124 9.2124 11.7727 11.7727 11.9474 11.9474 12.3708 12.3709 12.4475 12.4475 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 0.8061 0.8061 0.0001 0.0001 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 ( 10824 PWs) bands (ev): -45.3496 -45.3496 -45.3072 -45.3072 -24.0047 -24.0047 -23.7085 -23.7085 -22.1079 -22.1079 -21.9179 -21.9179 -21.4799 -21.4799 -21.3424 -21.3424 -9.6531 -9.6531 -7.7882 -7.7882 -6.0214 -6.0214 -5.9126 -5.9126 -5.3246 -5.3246 -5.3111 -5.3111 -0.8786 -0.8786 -0.6047 -0.6047 0.7602 0.7602 0.9732 0.9732 1.1108 1.1108 1.4819 1.4819 2.7545 2.7545 2.8550 2.8550 2.8892 2.8892 2.9458 2.9458 3.1649 3.1649 4.3005 4.3005 4.5144 4.5144 4.5893 4.5893 4.8937 4.8937 5.2422 5.2422 5.2623 5.2623 5.3655 5.3655 7.3149 7.3149 7.4910 7.4910 7.8289 7.8289 8.4747 8.4747 8.5621 8.5621 8.5884 8.5884 8.7150 8.7150 9.2645 9.2645 11.1872 11.1872 11.3850 11.3850 11.6968 11.6968 11.7535 11.7535 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 0.9979 0.9979 0.4302 0.4302 0.0989 0.0989 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 =-0.5000-0.5000-0.4752 ( 10816 PWs) bands (ev): -45.3284 -45.3284 -45.3284 -45.3284 -23.8458 -23.8458 -23.8458 -23.8458 -22.0347 -22.0347 -22.0347 -22.0347 -21.4119 -21.4119 -21.4119 -21.4119 -8.7715 -8.7715 -8.7715 -8.7715 -5.6653 -5.6653 -5.6653 -5.6653 -5.6145 -5.6145 -5.6145 -5.6145 -0.6210 -0.6210 -0.6210 -0.6210 0.6351 0.6351 0.6351 0.6351 1.6693 1.6693 1.6693 1.6693 2.5496 2.5496 2.5496 2.5496 2.6467 2.6467 2.6467 2.6467 3.3778 3.3778 3.3778 3.3778 4.7486 4.7486 4.7486 4.7486 5.1513 5.1513 5.1513 5.1513 6.1138 6.1138 6.1138 6.1138 7.5629 7.5629 7.5629 7.5629 8.0956 8.0956 8.0956 8.0956 8.3853 8.3853 8.3853 8.3853 9.2749 9.2749 9.2749 9.2749 10.7663 10.7663 10.7663 10.7663 11.3311 11.3311 11.3312 11.3312 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 8.5583 ev ! total energy = -461.50663662 Ry Harris-Foulkes estimate = -461.50663662 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -343.34926199 Ry hartree contribution = 203.06408977 Ry xc contribution = -175.17126454 Ry ewald contribution = -146.04985549 Ry smearing contrib. (-TS) = -0.00034436 Ry convergence has been achieved in 12 iterations Writing output data file NbTe4.save init_run : 4.33s CPU 4.45s WALL ( 1 calls) electrons : 159.82s CPU 161.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 3.97s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 139.40s CPU 140.40s WALL ( 12 calls) sum_band : 18.53s CPU 18.68s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.09s WALL ( 13 calls) newd : 1.74s CPU 1.75s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 450 calls) cegterg : 136.14s CPU 137.03s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.46s WALL ( 216 calls) addusdens : 0.70s CPU 0.71s WALL ( 12 calls) Called by *egterg: h_psi : 86.62s CPU 87.44s WALL ( 1084 calls) s_psi : 4.24s CPU 4.24s WALL ( 1084 calls) g_psi : 0.07s CPU 0.07s WALL ( 850 calls) cdiaghg : 39.25s CPU 39.34s WALL ( 1066 calls) cegterg:over : 3.87s CPU 3.94s WALL ( 850 calls) cegterg:upda : 2.42s CPU 2.41s WALL ( 850 calls) cegterg:last : 0.84s CPU 0.82s WALL ( 216 calls) cdiaghg:chol : 1.37s CPU 1.38s WALL ( 1066 calls) cdiaghg:inve : 1.16s CPU 1.10s WALL ( 1066 calls) cdiaghg:para : 3.48s CPU 3.61s WALL ( 2132 calls) Called by h_psi: h_psi:vloc : 76.96s CPU 77.75s WALL ( 1084 calls) h_psi:vnl : 9.54s CPU 9.58s WALL ( 1084 calls) add_vuspsi : 4.75s CPU 4.84s WALL ( 1084 calls) General routines calbec : 6.39s CPU 6.33s WALL ( 1300 calls) fft : 0.39s CPU 0.39s WALL ( 387 calls) ffts : 0.08s CPU 0.07s WALL ( 100 calls) fftw : 88.65s CPU 89.66s WALL ( 257524 calls) interpolate : 0.14s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 73.86s CPU 74.21s WALL ( 258011 calls) PWSCF : 2m52.42s CPU 2m55.21s WALL This run was terminated on: 8:18: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=