Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:10:37 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Zn.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 37 24 6 2359 1230 186 Max 38 25 7 2369 1262 199 Sum 1189 769 223 75647 39809 6191 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 978.4112 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.917952 celldm(2)= 1.000000 celldm(3)= 2.275895 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.275895 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.439388 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no 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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7586317 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7586317 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7586317 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7586317 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7586317 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7586317 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7586317 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7586317 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1464625), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1464625), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1464625), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1464625), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1464625), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1464625), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1464625), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1464625), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1464625), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1464625), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 75647 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 39809 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 316, 64) NL pseudopotentials 0.49 Mb ( 158, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2361) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 316, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.98909, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 17.2 secs total energy = -530.72181448 Ry Harris-Foulkes estimate = -530.73687209 Ry estimated scf accuracy < 0.06272269 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -530.72592076 Ry Harris-Foulkes estimate = -530.72701472 Ry estimated scf accuracy < 0.01566406 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 1.9 total cpu time spent up to now is 26.0 secs total energy = -530.72625181 Ry Harris-Foulkes estimate = -530.72638168 Ry estimated scf accuracy < 0.00470093 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 2.8 total cpu time spent up to now is 30.4 secs total energy = -530.72650382 Ry Harris-Foulkes estimate = -530.72653757 Ry estimated scf accuracy < 0.00017024 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 3.6 total cpu time spent up to now is 36.9 secs total energy = -530.72656640 Ry Harris-Foulkes estimate = -530.72656843 Ry estimated scf accuracy < 0.00001450 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 1.4 total cpu time spent up to now is 40.9 secs total energy = -530.72656582 Ry Harris-Foulkes estimate = -530.72656718 Ry estimated scf accuracy < 0.00000459 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.9 secs total energy = -530.72656664 Ry Harris-Foulkes estimate = -530.72656676 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 2.8 total cpu time spent up to now is 51.3 secs total energy = -530.72656671 Ry Harris-Foulkes estimate = -530.72656671 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 56.3 secs total energy = -530.72656671 Ry Harris-Foulkes estimate = -530.72656672 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 60.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5049 PWs) bands (ev): -5.2043 -5.2043 -4.0889 -4.0889 -4.0863 -4.0863 -0.0254 -0.0254 0.0366 0.0366 0.1204 0.1204 0.1358 0.1358 0.1642 0.1642 0.2260 0.2260 0.3017 0.3017 0.3368 0.3368 0.3829 0.3829 0.5029 0.5029 0.5209 0.5209 0.5391 0.5391 0.5533 0.5533 0.5544 0.5544 0.6068 0.6068 2.7413 2.7413 2.7537 2.7537 5.1550 5.1550 6.3718 6.3718 6.5155 6.5155 7.0632 7.0632 7.0678 7.0678 7.1255 7.1255 7.6948 7.6948 8.3841 8.3841 10.1132 10.1132 10.1267 10.1267 11.5694 11.5694 11.5842 11.5842 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 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 0.1465 ( 5018 PWs) bands (ev): -5.0637 -5.0629 -4.6625 -4.6608 -3.5889 -3.5872 -0.0632 -0.0245 -0.0112 -0.0028 0.1014 0.1360 0.1490 0.1518 0.1761 0.1783 0.1817 0.2424 0.2831 0.2880 0.3344 0.3626 0.4095 0.4110 0.4848 0.4849 0.5138 0.5252 0.5472 0.5475 0.5478 0.5482 0.5631 0.5785 0.5860 0.6385 1.7378 1.7599 4.3026 4.3219 5.3665 5.3834 5.7107 5.9275 6.0079 6.2945 6.6756 6.7935 6.9373 7.0163 7.0446 7.0891 7.5316 7.5476 9.4627 9.4669 10.0710 10.0785 10.0954 10.1062 11.0209 11.0281 11.8336 11.9358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5009 PWs) bands (ev): -5.0842 -5.0838 -4.0155 -4.0152 -4.0083 -4.0078 -0.0169 -0.0131 0.0423 0.0426 0.0932 0.1146 0.1503 0.1639 0.1697 0.1742 0.2084 0.2402 0.3076 0.3121 0.3515 0.3569 0.3740 0.4055 0.4945 0.5008 0.5090 0.5362 0.5362 0.5370 0.5510 0.5548 0.5649 0.5750 0.6169 0.6179 2.6444 2.7062 2.8253 2.8630 4.7250 4.9078 5.4649 5.4989 5.9847 6.0325 6.4261 6.4666 6.6078 6.6273 6.7612 6.8152 7.4586 7.6882 9.3358 9.3509 10.3761 10.4182 10.8511 10.8898 11.2998 11.3114 11.6465 11.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1465 ( 5012 PWs) bands (ev): -4.9475 -4.9467 -4.5599 -4.5582 -3.5472 -3.5452 -0.0270 -0.0257 -0.0028 0.0225 0.1056 0.1296 0.1494 0.1574 0.1757 0.1845 0.1919 0.2537 0.2598 0.3299 0.3310 0.3671 0.4217 0.4253 0.4800 0.4873 0.5034 0.5363 0.5406 0.5407 0.5600 0.5671 0.5706 0.5868 0.5976 0.6613 1.8311 1.8524 3.9103 3.9897 4.8201 4.9203 5.1217 5.3693 5.9207 6.2804 6.4217 6.5106 6.5597 6.6254 6.7925 6.8847 7.0329 7.1367 9.6809 9.8055 10.3249 10.3804 10.8051 10.8371 11.0992 11.1625 11.4690 11.4862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4989 PWs) bands (ev): -4.7498 -4.7489 -3.8307 -3.8300 -3.8163 -3.8153 0.0025 0.0144 0.0557 0.0621 0.0964 0.1186 0.1547 0.1701 0.1784 0.2009 0.2027 0.2875 0.3202 0.3281 0.3536 0.3783 0.4273 0.4334 0.4877 0.5074 0.5162 0.5236 0.5343 0.5408 0.5693 0.5715 0.5825 0.6194 0.6510 0.6532 2.2088 2.2897 3.0204 3.0928 3.8746 3.9077 4.3419 4.5230 4.9261 4.9960 5.8213 5.8247 6.0835 6.2376 6.2677 6.3950 6.9284 7.2771 9.4257 9.4263 10.3961 10.4414 10.4772 10.5895 10.8749 10.8878 11.2444 11.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1465 ( 5007 PWs) bands (ev): -4.6276 -4.6266 -4.2837 -4.2822 -3.4606 -3.4581 -0.0153 0.0177 0.0296 0.0506 0.1112 0.1223 0.1491 0.1721 0.1934 0.2022 0.2204 0.2749 0.2850 0.3272 0.3464 0.3788 0.4464 0.4510 0.4801 0.4937 0.5035 0.5390 0.5453 0.5479 0.5759 0.5840 0.5905 0.6091 0.6794 0.7354 2.0909 2.0975 2.9970 3.0212 3.4403 3.4989 4.7697 4.8485 5.4610 5.7601 5.8307 5.9596 6.0534 6.1494 6.2715 6.5009 6.5463 6.7667 9.3135 9.4263 10.0277 10.0809 10.2405 10.3025 10.9982 11.0695 11.6144 11.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4982 PWs) bands (ev): -4.3017 -4.3003 -3.6568 -3.6556 -3.6298 -3.6291 0.0200 0.0344 0.0583 0.0912 0.0937 0.1406 0.1661 0.1680 0.1971 0.2356 0.2470 0.3226 0.3255 0.3437 0.3596 0.3778 0.4486 0.4720 0.4913 0.5234 0.5245 0.5374 0.5504 0.5652 0.5788 0.6173 0.6252 0.6791 0.7152 0.7335 1.5950 1.6376 2.5649 2.5768 3.0052 3.0615 4.2346 4.3109 4.5673 4.5961 5.4447 5.4891 5.7162 5.9112 5.9539 6.1156 6.3147 6.6852 9.0007 9.0457 9.4716 9.4805 10.1210 10.1457 10.2526 10.2555 10.6036 10.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1465 ( 4970 PWs) bands (ev): -4.2173 -4.2163 -3.9327 -3.9314 -3.4398 -3.4371 0.0109 0.0428 0.0499 0.0663 0.0984 0.1276 0.1510 0.1858 0.2199 0.2289 0.2786 0.2953 0.3202 0.3381 0.3516 0.3843 0.4551 0.4668 0.4940 0.5024 0.5167 0.5401 0.5529 0.5642 0.5888 0.6064 0.6372 0.6521 0.7909 0.8229 1.8180 1.8770 2.2373 2.2484 2.8978 2.9644 4.0034 4.0173 5.2695 5.2827 5.4226 5.6078 5.6459 5.6860 5.8725 5.9820 6.2618 6.4117 8.9798 9.0516 9.7398 9.8211 9.8885 9.9332 10.5157 10.5646 11.4352 11.5169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4954 PWs) bands (ev): -4.0219 -4.0219 -3.6533 -3.6533 -3.5408 -3.5408 0.0394 0.0394 0.0637 0.0637 0.1244 0.1244 0.1935 0.1935 0.2144 0.2144 0.3009 0.3009 0.3473 0.3473 0.3666 0.3666 0.4456 0.4456 0.5211 0.5211 0.5358 0.5358 0.5764 0.5764 0.6022 0.6022 0.6796 0.6796 0.7951 0.7951 1.5318 1.5318 1.8582 1.8582 2.7950 2.7950 4.2996 4.2996 4.7075 4.7075 5.3451 5.3451 5.6678 5.6678 5.8906 5.8906 6.2716 6.2716 8.7572 8.7572 9.1212 9.1212 9.8006 9.8006 10.0218 10.0218 10.5617 10.5617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1465 ( 4962 PWs) bands (ev): -4.0021 -4.0020 -3.6527 -3.6527 -3.5696 -3.5694 0.0238 0.0366 0.0636 0.0870 0.1044 0.1153 0.1925 0.1930 0.2269 0.2677 0.2728 0.2829 0.3265 0.3429 0.3808 0.3897 0.4479 0.4615 0.5114 0.5280 0.5335 0.5431 0.5556 0.5592 0.6034 0.6273 0.6765 0.7081 0.7929 0.7947 1.5762 1.5836 1.7461 1.7645 3.2875 3.3614 3.5823 3.6183 4.8336 4.8637 5.2789 5.4403 5.5100 5.5400 5.7706 5.8443 6.2098 6.2966 8.9025 8.9529 9.6707 9.7741 9.8659 9.8806 10.3851 10.4889 10.9241 10.9609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5005 PWs) bands (ev): -4.8562 -4.8555 -3.8861 -3.8855 -3.8721 -3.8713 -0.0018 0.0077 0.0493 0.0554 0.0896 0.1233 0.1538 0.1702 0.1753 0.1936 0.1994 0.2674 0.3165 0.3251 0.3535 0.3790 0.3952 0.4386 0.4918 0.4972 0.5160 0.5238 0.5314 0.5388 0.5623 0.5676 0.5803 0.6057 0.6303 0.6488 2.4005 2.4935 2.9355 3.0059 4.3456 4.3661 4.4134 4.6172 5.3603 5.3687 5.6193 5.7397 6.0662 6.1461 6.3611 6.4286 7.3037 7.4402 9.9273 10.0916 10.5068 10.5914 10.7648 10.8851 11.2020 11.2298 11.5738 11.6451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1465 ( 4998 PWs) bands (ev): -4.7287 -4.7277 -4.3701 -4.3685 -3.4822 -3.4798 -0.0198 0.0095 0.0194 0.0442 0.1140 0.1248 0.1507 0.1709 0.1780 0.1966 0.2109 0.2631 0.2731 0.3274 0.3485 0.3744 0.4372 0.4525 0.4777 0.4887 0.5030 0.5399 0.5411 0.5436 0.5692 0.5768 0.5894 0.6056 0.6459 0.7125 2.0178 2.0312 3.2943 3.3327 3.8715 3.9381 4.7938 4.9550 5.4716 5.7125 5.8999 5.9908 6.0979 6.2530 6.4683 6.6041 6.8828 6.9267 9.6262 9.7035 10.2046 10.3268 10.7338 10.7724 11.2888 11.3082 11.4704 11.5165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4986 PWs) bands (ev): -4.4581 -4.4568 -3.6918 -3.6912 -3.6894 -3.6892 0.0098 0.0345 0.0491 0.0703 0.1057 0.1415 0.1580 0.1763 0.1900 0.2117 0.2291 0.3133 0.3214 0.3299 0.3609 0.3895 0.4282 0.4840 0.4975 0.5080 0.5248 0.5317 0.5405 0.5525 0.5763 0.5877 0.6183 0.6661 0.6818 0.7060 1.8707 1.9412 2.9061 2.9703 3.2174 3.2713 4.1760 4.3863 4.5818 4.7215 5.0724 5.2182 5.4665 5.5812 5.8717 6.0269 6.8810 6.9241 9.5101 9.6218 10.2058 10.2977 10.4454 10.4648 10.9061 11.0002 11.3209 11.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1465 ( 4985 PWs) bands (ev): -4.3542 -4.3530 -4.0564 -4.0551 -3.4223 -3.4197 -0.0018 0.0208 0.0482 0.0605 0.1085 0.1249 0.1527 0.1747 0.2148 0.2238 0.2499 0.2877 0.3112 0.3312 0.3403 0.3858 0.4466 0.4700 0.4885 0.4999 0.5104 0.5438 0.5463 0.5541 0.5823 0.5986 0.6214 0.6351 0.7640 0.8050 2.0887 2.1593 2.6284 2.6945 2.8578 2.9034 4.2449 4.2896 4.8172 4.9168 5.2029 5.2388 5.7096 5.8514 6.2422 6.2758 6.5384 6.6525 9.2846 9.3301 10.0000 10.0599 10.4002 10.4299 10.9728 11.0856 11.3991 11.4719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4979 PWs) bands (ev): -4.0507 -4.0495 -3.6300 -3.6290 -3.5425 -3.5417 0.0210 0.0404 0.0542 0.0743 0.0832 0.1546 0.1712 0.1948 0.2033 0.2576 0.2839 0.3100 0.3271 0.3372 0.3627 0.3855 0.4121 0.4953 0.5070 0.5158 0.5368 0.5415 0.5572 0.5693 0.6046 0.6492 0.6836 0.6991 0.7757 0.7851 1.5753 1.5989 2.1125 2.1436 2.8976 2.9467 3.6972 3.7676 4.6213 4.7385 5.2423 5.3417 5.3670 5.5119 5.5946 5.7228 6.2065 6.2297 8.7885 8.8734 9.8986 9.9358 10.1250 10.1479 10.6752 10.7091 10.9736 11.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1465 ( 4978 PWs) bands (ev): -4.0063 -4.0056 -3.7402 -3.7387 -3.4829 -3.4805 -0.0018 0.0170 0.0625 0.0928 0.1013 0.1355 0.1703 0.1967 0.2224 0.2486 0.2767 0.3013 0.3222 0.3384 0.3709 0.3926 0.4330 0.4834 0.5064 0.5186 0.5298 0.5411 0.5538 0.5627 0.6035 0.6236 0.6798 0.6887 0.8006 0.8256 1.6788 1.7190 1.9776 1.9893 3.1494 3.2455 3.7466 3.7853 4.3917 4.4669 4.7952 4.8531 5.1519 5.2069 5.9934 6.0264 6.4364 6.5336 9.2923 9.3463 9.7563 9.8519 10.0694 10.1114 10.6988 10.7985 11.3303 11.4245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4996 PWs) bands (ev): -4.0760 -4.0745 -3.6087 -3.6082 -3.5445 -3.5433 0.0102 0.0277 0.0476 0.0658 0.0961 0.1535 0.1649 0.1901 0.2133 0.2658 0.2894 0.2970 0.3079 0.3288 0.3709 0.3857 0.4257 0.4833 0.5000 0.5309 0.5389 0.5405 0.5438 0.5703 0.6245 0.6369 0.6980 0.7269 0.7651 0.7698 1.7162 1.7784 2.3485 2.3780 2.9042 3.0157 3.4914 3.5167 4.3502 4.5451 4.8727 4.9939 5.1129 5.3368 5.3665 5.4276 6.5911 6.6512 8.8289 8.9057 9.8537 9.8927 10.8167 10.8748 11.6923 11.8215 12.1666 12.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1465 ( 4971 PWs) bands (ev): -4.0102 -4.0092 -3.7880 -3.7869 -3.4339 -3.4314 -0.0198 -0.0116 0.0661 0.0964 0.1164 0.1365 0.1686 0.1818 0.2205 0.2501 0.2851 0.2894 0.3213 0.3314 0.3586 0.3995 0.4419 0.4706 0.4978 0.5286 0.5298 0.5407 0.5530 0.5539 0.6059 0.6362 0.6508 0.6862 0.8222 0.8421 1.8397 1.9135 2.2722 2.2876 2.9562 3.0716 3.7957 3.8661 3.9903 4.1114 4.3815 4.4062 5.2666 5.3769 5.6741 5.7769 6.5614 6.6656 9.1848 9.2529 10.2514 10.3463 10.5455 10.6714 11.2258 11.3741 11.6247 11.7051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4972 PWs) bands (ev): -3.8227 -3.8222 -3.6509 -3.6506 -3.4826 -3.4819 0.0163 0.0259 0.0333 0.0533 0.0894 0.1615 0.1717 0.1778 0.2519 0.2820 0.2973 0.3074 0.3242 0.3317 0.3564 0.3826 0.4189 0.4674 0.5085 0.5091 0.5444 0.5524 0.5558 0.5558 0.6556 0.6888 0.7268 0.7420 0.8013 0.8155 1.8765 1.9406 1.9979 2.0898 2.7532 2.8318 2.9722 3.0268 4.1487 4.3359 4.6057 4.7060 5.2963 5.3496 5.8438 5.8580 6.1057 6.1487 8.4306 8.4930 9.7719 9.8342 10.4587 10.4977 11.9802 12.0329 12.2937 12.3472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1465 ( 4985 PWs) bands (ev): -3.8209 -3.8204 -3.6217 -3.6207 -3.5163 -3.5149 -0.0438 -0.0364 0.0913 0.1137 0.1174 0.1447 0.1790 0.1975 0.2062 0.2610 0.2855 0.3118 0.3195 0.3249 0.4004 0.4061 0.4259 0.4742 0.4892 0.5323 0.5398 0.5470 0.5507 0.5575 0.6393 0.6642 0.7025 0.7292 0.7765 0.8004 1.6694 1.6965 2.2572 2.2636 3.0332 3.0942 3.3736 3.5920 3.7744 3.9755 4.4202 4.4699 4.8198 4.8568 5.3779 5.4056 6.5324 6.6428 9.3331 9.4503 9.8976 9.9545 10.6627 10.8165 11.5170 11.5944 12.0944 12.1078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9729 ev ! total energy = -530.72656671 Ry Harris-Foulkes estimate = -530.72656671 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -259.83455414 Ry hartree contribution = 185.26540442 Ry xc contribution = -191.60583166 Ry ewald contribution = -264.55158533 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnTe.save init_run : 2.39s CPU 2.91s WALL ( 1 calls) electrons : 54.25s CPU 54.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.70s WALL ( 1 calls) potinit : 0.07s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 44.28s CPU 44.78s WALL ( 11 calls) sum_band : 7.48s CPU 7.57s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.12s WALL ( 11 calls) newd : 2.45s CPU 2.47s WALL ( 11 calls) mix_rho : 0.06s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 460 calls) cegterg : 41.86s CPU 42.35s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.82s WALL ( 220 calls) addusdens : 0.93s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 28.37s CPU 29.01s WALL ( 811 calls) s_psi : 3.20s CPU 3.21s WALL ( 811 calls) g_psi : 0.03s CPU 0.05s WALL ( 571 calls) cdiaghg : 7.38s CPU 7.18s WALL ( 771 calls) cegterg:over : 1.63s CPU 1.48s WALL ( 571 calls) cegterg:upda : 0.42s CPU 0.66s WALL ( 571 calls) cegterg:last : 0.27s CPU 0.37s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 24.69s CPU 24.95s WALL ( 811 calls) h_psi:vnl : 3.66s CPU 4.02s WALL ( 811 calls) add_vuspsi : 1.96s CPU 2.25s WALL ( 811 calls) General routines calbec : 2.37s CPU 2.39s WALL ( 1031 calls) fft : 0.22s CPU 0.28s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 29.18s CPU 28.58s WALL ( 172648 calls) interpolate : 0.07s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 27.16s CPU 19.43s WALL ( 173071 calls) PWSCF : 1m 0.08s CPU 1m 3.12s WALL This run was terminated on: 14:11:40 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=