Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:47:29 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 33 9 1669 1129 177 Max 44 34 10 1673 1146 182 Sum 1379 1061 315 53481 36319 5765 bravais-lattice index = 14 lattice parameter (alat) = 7.3204 a.u. unit-cell volume = 862.7707 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.320421 celldm(2)= 1.359260 celldm(3)= 1.618024 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 1.359260 0.000000 ) a(3) = ( 0.000000 0.000000 1.618024 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.735695 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618038 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6796298 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8090118 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6796298 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8090118 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1545095), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3090190), wk = 0.0083333 k( 4) = ( 0.0000000 0.1471389 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1471389 0.1545095), wk = 0.0333333 k( 6) = ( 0.0000000 0.1471389 -0.3090190), wk = 0.0166667 k( 7) = ( 0.0000000 0.2942778 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2942778 0.1545095), wk = 0.0333333 k( 9) = ( 0.0000000 0.2942778 -0.3090190), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1545095), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3090190), wk = 0.0166667 k( 13) = ( 0.1666667 0.1471389 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1471389 0.1545095), wk = 0.0666667 k( 15) = ( 0.1666667 0.1471389 -0.3090190), wk = 0.0333333 k( 16) = ( 0.1666667 0.2942778 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2942778 0.1545095), wk = 0.0666667 k( 18) = ( 0.1666667 0.2942778 -0.3090190), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1545095), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3090190), wk = 0.0166667 k( 22) = ( 0.3333333 0.1471389 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1471389 0.1545095), wk = 0.0666667 k( 24) = ( 0.3333333 0.1471389 -0.3090190), wk = 0.0333333 k( 25) = ( 0.3333333 0.2942778 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2942778 0.1545095), wk = 0.0666667 k( 27) = ( 0.3333333 0.2942778 -0.3090190), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1545095), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3090190), wk = 0.0083333 k( 31) = ( -0.5000000 0.1471389 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1471389 0.1545095), wk = 0.0333333 k( 33) = ( -0.5000000 0.1471389 -0.3090190), wk = 0.0166667 k( 34) = ( -0.5000000 0.2942778 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2942778 0.1545095), wk = 0.0333333 k( 36) = ( -0.5000000 0.2942778 -0.3090190), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0666667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0666667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 Dense grid: 53481 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 36319 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 292, 48) NL pseudopotentials 0.45 Mb ( 146, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1673) G-vector shells 0.01 Mb ( 858) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 292, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 39.99806, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 11.0 secs total energy = -236.08426187 Ry Harris-Foulkes estimate = -236.88856298 Ry estimated scf accuracy < 1.71472734 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.8 total cpu time spent up to now is 17.7 secs total energy = -236.10498302 Ry Harris-Foulkes estimate = -237.53589839 Ry estimated scf accuracy < 8.76363690 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 2.8 total cpu time spent up to now is 23.5 secs total energy = -236.69324110 Ry Harris-Foulkes estimate = -236.72440482 Ry estimated scf accuracy < 0.07870205 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 4.4 total cpu time spent up to now is 31.6 secs total energy = -236.70885668 Ry Harris-Foulkes estimate = -236.74007236 Ry estimated scf accuracy < 0.16775442 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.4 total cpu time spent up to now is 37.0 secs total energy = -236.72563159 Ry Harris-Foulkes estimate = -236.72670820 Ry estimated scf accuracy < 0.00719391 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.3 total cpu time spent up to now is 43.0 secs total energy = -236.72665989 Ry Harris-Foulkes estimate = -236.72702827 Ry estimated scf accuracy < 0.00170904 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -236.72670922 Ry Harris-Foulkes estimate = -236.72678632 Ry estimated scf accuracy < 0.00057107 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 2.9 total cpu time spent up to now is 53.1 secs total energy = -236.72674935 Ry Harris-Foulkes estimate = -236.72675556 Ry estimated scf accuracy < 0.00004050 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.8 total cpu time spent up to now is 61.2 secs total energy = -236.72676839 Ry Harris-Foulkes estimate = -236.72676878 Ry estimated scf accuracy < 0.00000178 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 2.1 total cpu time spent up to now is 66.5 secs total energy = -236.72676824 Ry Harris-Foulkes estimate = -236.72676861 Ry estimated scf accuracy < 0.00000170 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 1.4 total cpu time spent up to now is 71.2 secs total energy = -236.72676836 Ry Harris-Foulkes estimate = -236.72676838 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 4.1 total cpu time spent up to now is 79.3 secs total energy = -236.72676840 Ry Harris-Foulkes estimate = -236.72676841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 3.4 total cpu time spent up to now is 85.6 secs total energy = -236.72676840 Ry Harris-Foulkes estimate = -236.72676841 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 90.2 secs total energy = -236.72676840 Ry Harris-Foulkes estimate = -236.72676841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 2.4 total cpu time spent up to now is 95.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4511 PWs) bands (ev): -4.4281 -4.4281 -1.9317 -1.9317 -1.4052 -1.4052 -0.7583 -0.7583 3.0872 3.0872 4.3557 4.3557 5.5445 5.5445 5.7106 5.7106 6.4927 6.4927 6.8166 6.8166 6.9760 6.9760 7.1304 7.1304 7.2334 7.2334 8.4723 8.4723 8.7264 8.7264 8.8040 8.8040 8.8392 8.8392 8.8930 8.8930 9.2882 9.2882 9.5612 9.5612 10.3045 10.3045 11.1863 11.1863 12.1094 12.1094 12.5003 12.5003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1545 ( 4540 PWs) bands (ev): -4.2207 -4.2206 -2.7235 -2.7231 -0.8866 -0.8864 -0.7114 -0.7113 3.3162 3.3167 4.5859 4.5908 5.0715 5.0720 5.9261 5.9414 6.2148 6.2400 6.6244 6.7017 6.8676 6.9328 7.2692 7.3242 7.9748 8.0079 8.3190 8.3206 8.6018 8.6205 8.6566 8.6868 8.8674 8.8830 8.9568 8.9936 9.1648 9.1862 9.5239 9.6148 10.2804 10.2974 10.6253 10.6907 11.7448 11.7505 12.1535 12.1701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3090 ( 4526 PWs) bands (ev): -3.6218 -3.6218 -3.6216 -3.6216 -0.6632 -0.6632 -0.6631 -0.6631 3.9382 3.9382 3.9398 3.9398 5.5486 5.5486 5.5674 5.5674 6.7407 6.7407 6.7407 6.7407 6.9691 6.9691 7.1044 7.1044 7.7156 7.7156 7.8184 7.8184 8.7774 8.7774 8.7913 8.7913 8.9322 8.9322 8.9336 8.9336 9.3280 9.3280 9.3389 9.3389 10.3466 10.3466 10.3681 10.3681 11.8042 11.8042 11.8063 11.8063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471-0.0000 ( 4525 PWs) bands (ev): -4.2274 -4.2273 -1.9282 -1.9274 -1.3803 -1.3802 -1.3598 -1.3596 3.8093 3.8118 4.1728 4.1848 4.2460 4.2509 6.3903 6.4528 6.5860 6.6280 7.0105 7.0111 7.0830 7.2118 7.2871 7.3285 7.8479 7.8567 8.5380 8.5941 8.6330 8.6594 8.8172 8.8476 8.8538 8.8564 8.9363 8.9458 9.1629 9.1653 9.7732 9.8644 10.4623 10.4705 11.2838 11.2933 11.7888 11.7906 11.9785 12.0186 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 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471 0.1545 ( 4544 PWs) bands (ev): -4.0234 -4.0232 -2.5790 -2.5786 -1.3811 -1.3801 -1.0149 -1.0146 3.8672 3.8688 4.1185 4.1289 5.0307 5.0412 6.4055 6.4365 6.5506 6.5862 6.7247 6.8166 6.9035 6.9939 7.4241 7.5089 7.7259 7.7500 8.3396 8.4324 8.6498 8.7149 8.7643 8.7743 8.8049 8.8603 8.9366 8.9922 9.0235 9.0362 9.6576 9.6967 10.6230 10.6276 10.7460 10.7605 11.6218 11.6901 11.9139 11.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471-0.3090 ( 4558 PWs) bands (ev): -3.4375 -3.4375 -3.4372 -3.4372 -1.1211 -1.1211 -1.1202 -1.1202 4.1357 4.1357 4.1402 4.1402 6.0574 6.0574 6.0945 6.0945 6.6006 6.6006 6.6899 6.6899 6.8354 6.8354 6.9798 6.9798 7.9138 7.9138 7.9981 7.9981 8.6051 8.6051 8.6333 8.6333 8.8810 8.8810 8.9174 8.9174 9.2810 9.2810 9.3083 9.3083 10.4697 10.4697 10.5088 10.5088 11.8137 11.8137 11.8903 11.8903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2943-0.0000 ( 4532 PWs) bands (ev): -3.6373 -3.6368 -2.7150 -2.7142 -1.5063 -1.5061 -1.3805 -1.3805 3.3280 3.3286 3.3951 3.3964 6.0105 6.0793 6.4711 6.5488 6.6541 6.7111 7.0151 7.0664 7.2441 7.3134 7.7998 7.8285 7.9066 8.0547 8.2890 8.4007 8.7693 8.8251 8.8369 8.8946 8.9077 8.9161 8.9692 9.0265 9.2567 9.3185 9.8294 9.8834 10.8038 10.8731 10.9268 11.0123 11.3455 11.5120 11.7285 11.7524 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 0.9982 0.9141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2943 0.1545 ( 4542 PWs) bands (ev): -3.4459 -3.4455 -2.5858 -2.5850 -2.0258 -2.0253 -1.5019 -1.5013 3.6673 3.6695 4.1240 4.1297 5.7393 5.7783 6.4764 6.5381 6.6684 6.6939 6.8975 6.9611 7.3207 7.3907 7.9480 8.0173 8.0654 8.1416 8.2002 8.3350 8.4020 8.6246 8.7482 8.7796 8.7979 8.8119 8.8982 8.9504 9.0851 9.1407 9.5758 9.5883 10.5842 10.6325 11.0942 11.1696 11.3744 11.4162 11.5091 11.5762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2943-0.3090 ( 4542 PWs) bands (ev): -2.9170 -2.9170 -2.9165 -2.9165 -2.0073 -2.0073 -2.0065 -2.0065 4.5595 4.5595 4.5650 4.5650 5.8500 5.8500 5.8713 5.8713 6.6132 6.6132 6.6300 6.6300 7.6833 7.6833 7.7365 7.7365 8.2384 8.2384 8.3124 8.3124 8.5460 8.5460 8.6818 8.6818 8.7759 8.7759 8.9187 8.9187 9.0512 9.0512 9.2205 9.2205 10.4297 10.4297 10.4545 10.4545 11.4514 11.4514 11.4728 11.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4550 PWs) bands (ev): -4.2101 -4.2101 -1.9365 -1.9365 -1.2748 -1.2748 -0.6958 -0.6958 3.3366 3.3366 4.3006 4.3006 5.3680 5.3680 5.7719 5.7719 5.8678 5.8678 6.5705 6.5705 6.9023 6.9023 6.9774 6.9774 7.3724 7.3724 7.8280 7.8280 8.4510 8.4510 8.6791 8.6791 8.7846 8.7846 8.8274 8.8274 9.3942 9.3942 9.6340 9.6340 10.4479 10.4479 10.7112 10.7112 11.2648 11.2648 12.0268 12.0268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1545 ( 4546 PWs) bands (ev): -4.0094 -4.0093 -2.5967 -2.5964 -0.8857 -0.8856 -0.6692 -0.6692 3.5536 3.5544 4.7352 4.7356 5.1302 5.1360 5.3152 5.3161 5.9134 5.9255 6.2704 6.3018 6.6497 6.6674 7.4009 7.4460 7.4860 7.4923 8.0275 8.0829 8.5088 8.5120 8.5554 8.5568 8.8020 8.8033 9.0696 9.0764 9.3104 9.3106 9.5291 9.5547 10.4843 10.5113 10.8529 10.8964 11.1694 11.2139 11.3377 11.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3090 ( 4546 PWs) bands (ev): -3.4350 -3.4347 -3.4347 -3.4345 -0.6690 -0.6688 -0.6657 -0.6654 4.1115 4.1144 4.1506 4.1524 5.3737 5.3838 5.3906 5.3920 6.1610 6.1730 6.1792 6.1978 6.6910 6.7229 6.7260 6.7938 7.6835 7.7393 7.8212 7.8645 8.5722 8.5778 8.5899 8.6003 8.9742 8.9825 8.9927 9.0153 9.4385 9.4428 9.4565 9.4651 10.7122 10.7492 10.7599 10.8053 11.2735 11.3365 11.3796 11.3978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1471-0.0000 ( 4546 PWs) bands (ev): -4.0146 -4.0144 -1.9229 -1.9222 -1.2667 -1.2667 -1.2413 -1.2410 3.9560 3.9600 4.2745 4.2852 4.3238 4.3281 5.5614 5.5729 6.4687 6.5062 6.8008 6.8075 7.0029 7.0037 7.2270 7.2551 7.6112 7.6151 7.8486 7.9103 8.5036 8.5280 8.5588 8.5677 8.8350 8.8360 8.9441 8.9574 9.3757 9.3771 9.6109 9.6205 10.6856 10.6901 10.7927 10.8140 11.0448 11.0530 11.5969 11.6107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1471 0.1545 ( 4544 PWs) bands (ev): -3.8176 -3.8174 -2.4635 -2.4632 -1.2798 -1.2788 -0.9827 -0.9823 4.0275 4.0296 4.1831 4.1925 4.8042 4.8136 5.9010 5.9090 6.2286 6.2456 6.6235 6.6586 6.8686 6.9023 7.1918 7.2288 7.3943 7.4162 7.9932 8.0039 8.4812 8.5062 8.6508 8.6662 8.8532 8.8699 9.0362 9.0482 9.2235 9.2474 9.5455 9.5489 10.5628 10.5896 10.7904 10.8115 11.0637 11.0871 11.3417 11.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1471-0.3090 ( 4538 PWs) bands (ev): -3.2578 -3.2575 -3.2574 -3.2572 -1.0663 -1.0656 -1.0642 -1.0632 4.0992 4.1094 4.1327 4.1386 5.7690 5.8153 5.8656 5.9018 6.1427 6.1951 6.2538 6.2742 6.7689 6.7763 6.8780 6.9219 7.6640 7.7605 7.7961 7.8697 8.4279 8.4337 8.4599 8.4620 8.9588 8.9730 8.9972 9.0145 9.3743 9.3879 9.3940 9.4096 10.4779 10.5336 10.6140 10.6389 11.1207 11.1320 11.1936 11.2324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2943-0.0000 ( 4528 PWs) bands (ev): -3.4421 -3.4417 -2.5653 -2.5644 -1.4581 -1.4579 -1.3082 -1.3082 3.5473 3.5490 3.6002 3.6010 5.6757 5.6888 5.8754 5.8846 6.3062 6.3404 6.8712 6.9163 6.9988 7.0298 7.2142 7.2169 7.5253 7.5455 8.1548 8.1917 8.6933 8.7225 8.7473 8.7577 8.9561 8.9671 9.0703 9.0916 9.4491 9.4614 9.5159 9.5431 10.4099 10.4355 10.5891 10.5958 11.1930 11.2272 11.7193 11.7227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2943 0.1545 ( 4533 PWs) bands (ev): -3.2598 -3.2593 -2.4603 -2.4595 -1.8840 -1.8836 -1.4261 -1.4255 3.7693 3.7708 4.1391 4.1440 5.3128 5.3308 5.9613 5.9873 6.4239 6.4394 6.6300 6.6606 7.1456 7.2593 7.4357 7.5425 7.7327 7.7781 8.0938 8.1148 8.3650 8.3904 8.6016 8.6075 8.9426 8.9492 8.9879 9.0027 9.2219 9.2376 9.4349 9.4519 10.3600 10.3695 10.9661 10.9903 11.1635 11.2275 11.4034 11.5003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2943-0.3090 ( 4552 PWs) bands (ev): -2.7664 -2.7661 -2.7659 -2.7656 -1.8675 -1.8669 -1.8667 -1.8658 4.3974 4.4147 4.4252 4.4371 5.2174 5.2546 5.2567 5.2816 6.8945 6.8997 6.9420 6.9582 7.3564 7.3935 7.4074 7.4741 7.8090 7.8196 7.8530 7.9204 8.2547 8.3062 8.3221 8.3914 8.9661 8.9675 9.0224 9.0481 9.1520 9.1598 9.1924 9.2101 10.4809 10.5361 10.5374 10.5884 11.0032 11.0501 11.1069 11.1545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4536 PWs) bands (ev): -3.6029 -3.6029 -2.1422 -2.1422 -0.9550 -0.9550 -0.5943 -0.5943 3.8361 3.8361 4.1152 4.1152 5.1890 5.1890 5.4499 5.4499 5.7195 5.7195 5.9075 5.9075 5.9230 5.9230 6.9704 6.9704 7.0991 7.0991 7.6286 7.6286 8.2719 8.2719 8.3123 8.3123 8.7304 8.7304 8.9426 8.9426 9.3041 9.3041 9.3504 9.3504 10.3254 10.3254 10.6218 10.6218 10.6425 10.6425 11.2740 11.2740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1545 ( 4543 PWs) bands (ev): -3.4308 -3.4307 -2.4065 -2.4063 -0.9153 -0.9152 -0.6402 -0.6401 3.9470 3.9483 4.3073 4.3087 4.6710 4.6731 5.2922 5.2969 5.7396 5.7402 6.0617 6.0652 6.5512 6.6129 6.6933 6.7597 7.3543 7.3694 7.5431 7.5478 8.2154 8.2211 8.2503 8.2504 8.7476 8.7583 9.0234 9.0298 9.2177 9.2213 9.2950 9.2965 10.2935 10.3002 10.4034 10.4104 10.8788 10.8803 11.0779 11.0850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3090 ( 4560 PWs) bands (ev): -2.9659 -2.9656 -2.9653 -2.9653 -0.7773 -0.7771 -0.7715 -0.7711 4.0356 4.0357 4.1739 4.1800 4.8088 4.8170 4.9422 4.9442 6.2077 6.2163 6.2768 6.2794 6.5369 6.5515 6.5777 6.6156 7.5018 7.5178 7.6164 7.6480 8.1952 8.1976 8.2340 8.2341 8.7095 8.7097 8.7314 8.7375 9.2825 9.2845 9.3013 9.3019 10.1370 10.1500 10.2013 10.2059 11.2994 11.3141 11.3248 11.3499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1471-0.0000 ( 4540 PWs) bands (ev): -3.4260 -3.4258 -2.0796 -2.0792 -1.0116 -1.0116 -0.9888 -0.9885 4.0407 4.0414 4.3673 4.3815 4.4063 4.4075 5.1305 5.1377 5.7171 5.7223 6.3340 6.3378 6.5258 6.5732 6.8281 6.8361 7.0622 7.0843 7.1757 7.2034 8.3383 8.3458 8.4830 8.4846 8.7819 8.7871 8.9921 8.9965 9.3004 9.3090 9.3505 9.3612 10.4748 10.4815 10.5272 10.5307 10.8213 10.8325 10.9934 11.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1471 0.1545 ( 4550 PWs) bands (ev): -3.2591 -3.2589 -2.2991 -2.2987 -1.0784 -1.0780 -0.9423 -0.9417 3.7485 3.7525 4.0471 4.0515 4.8422 4.8522 5.3845 5.3928 5.5979 5.6112 6.3242 6.3491 6.5849 6.6143 7.0127 7.0416 7.1903 7.2265 7.4777 7.5067 8.2810 8.2904 8.4669 8.4809 8.7505 8.7639 8.9981 9.0062 9.2265 9.2369 9.2811 9.2901 10.1736 10.1848 10.4757 10.4842 10.8337 10.8440 11.5657 11.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1471-0.3090 ( 4548 PWs) bands (ev): -2.8134 -2.8130 -2.8128 -2.8125 -1.0110 -1.0096 -1.0069 -1.0048 3.6455 3.6738 3.6902 3.7219 5.2094 5.2344 5.2396 5.2714 6.0562 6.0778 6.1424 6.1661 6.7396 6.8131 6.8600 6.9120 7.5763 7.6195 7.6589 7.7019 8.2770 8.3030 8.3097 8.3345 8.7867 8.8123 8.8586 8.8857 9.2157 9.2246 9.2276 9.2345 10.1992 10.2376 10.2425 10.2958 11.2835 11.3420 11.3462 11.4391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2943-0.0000 ( 4557 PWs) bands (ev): -2.9219 -2.9216 -2.2528 -2.2520 -1.4026 -1.4024 -1.2028 -1.2027 3.9466 3.9474 4.2462 4.2551 4.7764 4.7942 4.9686 4.9847 5.5826 5.5826 5.8080 5.8087 6.4830 6.5009 6.8504 6.8571 7.3391 7.3704 7.4205 7.4358 8.5353 8.5458 8.7703 8.7747 8.8781 8.8974 9.0617 9.0763 9.2225 9.2280 9.2830 9.3102 10.2216 10.2312 10.3953 10.3992 10.9290 10.9308 11.4808 11.4899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2943 0.1545 ( 4549 PWs) bands (ev): -2.7759 -2.7755 -2.2193 -2.2187 -1.5541 -1.5539 -1.3040 -1.3035 3.6482 3.6513 4.1053 4.1129 4.3882 4.3933 5.0843 5.0929 5.6882 5.6973 6.4084 6.4401 6.9289 6.9537 7.1446 7.2089 7.3247 7.4074 7.5928 7.6486 8.5342 8.5455 8.6572 8.6670 8.8803 8.9015 9.0099 9.0237 9.1821 9.1907 9.2522 9.2740 10.3036 10.3146 10.6582 10.6790 10.9496 11.0027 11.3690 11.4065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2943-0.3090 ( 4550 PWs) bands (ev): -2.4208 -2.4204 -2.4203 -2.4196 -1.5445 -1.5429 -1.5425 -1.5404 3.7006 3.7210 3.7397 3.7615 4.3818 4.3956 4.4221 4.4373 6.6080 6.6917 6.7247 6.8087 7.2300 7.3428 7.3469 7.4510 7.6403 7.6967 7.7524 7.7955 8.2978 8.3397 8.3715 8.4032 8.9629 8.9685 9.0502 9.0620 9.1149 9.1221 9.1420 9.1588 10.5586 10.5737 10.6562 10.6963 11.0038 11.0836 11.0949 11.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4544 PWs) bands (ev): -2.7868 -2.7868 -2.7868 -2.7868 -0.6585 -0.6585 -0.6585 -0.6585 4.1996 4.1996 4.1996 4.1996 4.9898 4.9898 4.9898 4.9898 5.3993 5.3993 5.3993 5.3993 6.4263 6.4263 6.4263 6.4263 7.2867 7.2867 7.2867 7.2867 8.2575 8.2575 8.2575 8.2575 8.9617 8.9617 8.9617 8.9617 9.0819 9.0819 9.0819 9.0819 10.5702 10.5702 10.5702 10.5702 10.8156 10.8156 10.8156 10.8156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1545 ( 4568 PWs) bands (ev): -2.7173 -2.7173 -2.7168 -2.7168 -0.7939 -0.7939 -0.7889 -0.7889 3.8376 3.8376 3.8991 3.8991 5.0694 5.0694 5.1535 5.1535 5.9682 5.9682 6.1898 6.1898 6.4783 6.4783 6.5528 6.5528 6.9899 6.9899 7.0326 7.0326 8.0960 8.0960 8.1053 8.1053 8.8331 8.8331 8.8651 8.8651 9.0802 9.0802 9.0991 9.0991 10.1704 10.1704 10.1983 10.1983 11.1272 11.1272 11.1697 11.1697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3090 ( 4544 PWs) bands (ev): -2.6383 -2.6383 -2.6376 -2.6376 -0.9360 -0.9360 -0.9293 -0.9293 3.6542 3.6542 3.7385 3.7385 5.2243 5.2243 5.2478 5.2478 6.2412 6.2412 6.2502 6.2502 6.4910 6.4910 6.6590 6.6590 7.4416 7.4416 7.4557 7.4557 7.9416 7.9416 7.9801 7.9801 8.4612 8.4612 8.4907 8.4907 9.0842 9.0842 9.1023 9.1023 9.9445 9.9445 9.9896 9.9896 11.1381 11.1381 11.1772 11.1772 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 0.1061 0.1061 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1471 0.0000 ( 4554 PWs) bands (ev): -2.6537 -2.6537 -2.6530 -2.6530 -0.8600 -0.8600 -0.8583 -0.8583 4.2634 4.2634 4.3087 4.3087 4.4809 4.4809 4.5063 4.5063 5.8053 5.8053 5.8755 5.8755 6.3960 6.3960 6.4239 6.4239 7.1089 7.1089 7.1625 7.1625 8.2428 8.2428 8.2750 8.2750 8.9753 8.9753 8.9954 8.9954 9.0949 9.0949 9.1046 9.1046 10.3807 10.3807 10.3940 10.3940 10.6405 10.6405 10.6746 10.6746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1471 0.1545 ( 4550 PWs) bands (ev): -2.5897 -2.5895 -2.5843 -2.5841 -0.9541 -0.9530 -0.9444 -0.9428 3.5236 3.5321 3.6375 3.6496 5.1160 5.1493 5.1798 5.2165 5.6898 5.6992 5.9784 6.0031 6.5211 6.5644 6.6796 6.7355 7.2102 7.2444 7.2850 7.3057 8.2551 8.2621 8.3482 8.3691 8.8036 8.8064 8.9595 8.9642 9.0795 9.0941 9.1033 9.1132 10.0902 10.1068 10.5224 10.5348 10.9906 11.0016 11.0864 11.0994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1471-0.3090 ( 4528 PWs) bands (ev): -2.5123 -2.5122 -2.5117 -2.5112 -1.0529 -1.0497 -1.0475 -1.0442 3.2900 3.3255 3.3257 3.3656 5.0181 5.0525 5.0702 5.1084 6.0654 6.0824 6.1189 6.1384 6.8313 6.9796 7.0050 7.1484 7.4758 7.4793 7.5596 7.5936 8.2690 8.3135 8.3426 8.3815 8.5301 8.5716 8.6578 8.6878 9.0813 9.0985 9.1003 9.1073 10.1435 10.1464 10.1537 10.1827 11.4866 11.5146 11.5455 11.5661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2943 0.0000 ( 4578 PWs) bands (ev): -2.3406 -2.3406 -2.3386 -2.3386 -1.2899 -1.2899 -1.2864 -1.2864 4.2736 4.2736 4.2866 4.2866 4.5815 4.5815 4.6980 4.6980 5.3256 5.3256 5.4214 5.4214 6.1860 6.1860 6.3964 6.3964 7.0098 7.0098 7.0908 7.0908 8.6569 8.6569 8.6837 8.6837 9.0302 9.0302 9.0615 9.0615 9.1147 9.1147 9.1326 9.1326 10.3482 10.3482 10.3776 10.3776 10.9263 10.9263 11.0880 11.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2943 0.1545 ( 4546 PWs) bands (ev): -2.2851 -2.2848 -2.2784 -2.2782 -1.3204 -1.3194 -1.3106 -1.3091 3.5742 3.5772 3.6377 3.6440 4.2418 4.2761 4.2915 4.3244 6.2411 6.2657 6.2803 6.3068 6.6894 6.8047 6.8620 6.9173 7.1000 7.1662 7.3118 7.3335 8.6543 8.6733 8.7318 8.7488 8.8386 8.8611 9.0734 9.0975 9.1062 9.1181 9.1387 9.1695 10.4371 10.4544 10.5762 10.5981 10.7047 10.7362 11.1829 11.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2943-0.3090 ( 4552 PWs) bands (ev): -2.2173 -2.2169 -2.2168 -2.2159 -1.3527 -1.3503 -1.3482 -1.3458 3.2406 3.2506 3.2882 3.3010 3.9506 3.9547 3.9901 3.9927 6.6509 6.7360 6.8189 6.9216 7.1098 7.1798 7.2173 7.3159 7.7321 7.8019 7.8403 7.9119 8.3525 8.4005 8.4769 8.4998 8.9378 8.9527 9.0737 9.0755 9.1062 9.1076 9.1360 9.1480 10.5725 10.6053 10.7400 10.7525 11.0259 11.1225 11.1297 11.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9155 ev ! total energy = -236.72676840 Ry Harris-Foulkes estimate = -236.72676840 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1.71542044 Ry hartree contribution = 34.84549232 Ry xc contribution = -128.37455215 Ry ewald contribution = -141.48227512 Ry smearing contrib. (-TS) = -0.00001302 Ry convergence has been achieved in 15 iterations Writing output data file FeTe2.save init_run : 2.72s CPU 3.00s WALL ( 1 calls) electrons : 89.40s CPU 90.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.35s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 74.68s CPU 75.38s WALL ( 15 calls) sum_band : 11.77s CPU 11.93s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.08s WALL ( 16 calls) newd : 2.91s CPU 2.92s WALL ( 16 calls) mix_rho : 0.07s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.23s WALL ( 1116 calls) cegterg : 69.55s CPU 70.28s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.41s WALL ( 540 calls) addusdens : 0.92s CPU 0.92s WALL ( 15 calls) Called by *egterg: h_psi : 48.29s CPU 49.68s WALL ( 2178 calls) s_psi : 5.80s CPU 5.84s WALL ( 2178 calls) g_psi : 0.07s CPU 0.08s WALL ( 1602 calls) cdiaghg : 10.93s CPU 10.36s WALL ( 2142 calls) cegterg:over : 2.64s CPU 2.33s WALL ( 1602 calls) cegterg:upda : 0.41s CPU 1.01s WALL ( 1602 calls) cegterg:last : 0.23s CPU 0.48s WALL ( 542 calls) Called by h_psi: h_psi:vloc : 41.51s CPU 42.19s WALL ( 2178 calls) h_psi:vnl : 6.75s CPU 7.42s WALL ( 2178 calls) add_vuspsi : 3.36s CPU 4.08s WALL ( 2178 calls) General routines calbec : 4.59s CPU 4.44s WALL ( 2718 calls) fft : 0.20s CPU 0.23s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 49.28s CPU 48.60s WALL ( 324576 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 47.17s CPU 36.63s WALL ( 325180 calls) PWSCF : 1m35.94s CPU 1m39.11s WALL This run was terminated on: 16:49: 8 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=