Program PWSCF v.5.1.1 starts on 16Jul2015 at 18:55:32 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 109 75 21 4789 2721 425 Max 110 76 22 4795 2735 430 Sum 3489 2403 687 153337 87337 13619 bravais-lattice index = 14 lattice parameter (alat) = 13.7503 a.u. unit-cell volume = 2069.6090 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 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)= 13.750341 celldm(2)= 1.000000 celldm(3)= 0.917903 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.497849 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.497849 0.867264 0.000000 ) a(3) = ( 0.000000 0.000000 0.917903 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.574046 -0.000000 ) b(2) = ( 0.000000 1.153052 -0.000000 ) b(3) = ( 0.000000 0.000000 1.089440 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 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 1225 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Zr 12.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 30 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 0.2723599), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5447198), wk = 0.0156250 k( 4) = ( 0.0000000 0.2882630 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2882630 0.2723599), wk = 0.0625000 k( 6) = ( 0.0000000 0.2882630 -0.5447198), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5765260 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5765260 0.2723599), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5765260 -0.5447198), wk = 0.0156250 k( 10) = ( 0.2500000 0.1435115 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1435115 0.2723599), wk = 0.0625000 k( 12) = ( 0.2500000 0.1435115 -0.5447198), wk = 0.0312500 k( 13) = ( 0.2500000 0.4317745 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4317745 0.2723599), wk = 0.0625000 k( 15) = ( 0.2500000 0.4317745 -0.5447198), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330145 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330145 0.2723599), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330145 -0.5447198), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1447515 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1447515 0.2723599), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1447515 -0.5447198), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2870231 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2870231 0.2723599), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2870231 -0.5447198), wk = 0.0156250 k( 25) = ( -0.5000000 0.0012399 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0012399 0.2723599), wk = 0.0625000 k( 27) = ( -0.5000000 0.0012399 -0.5447198), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8635491 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8635491 0.2723599), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8635491 -0.5447198), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 153337 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87337 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 704, 80) NL pseudopotentials 1.46 Mb ( 352, 272) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4795) G-vector shells 0.02 Mb ( 2400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.44 Mb ( 704, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.66 Mb ( 272, 2, 80) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 65.99520, renormalised to 66.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 101.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.5 secs total energy = -399.68615248 Ry Harris-Foulkes estimate = -399.74802027 Ry estimated scf accuracy < 0.19118625 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.1 total cpu time spent up to now is 47.4 secs total energy = -399.69797278 Ry Harris-Foulkes estimate = -399.70795247 Ry estimated scf accuracy < 0.04322896 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 2.4 total cpu time spent up to now is 59.7 secs total energy = -399.69963949 Ry Harris-Foulkes estimate = -399.70123523 Ry estimated scf accuracy < 0.01164777 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 5.4 total cpu time spent up to now is 75.7 secs total energy = -399.70099104 Ry Harris-Foulkes estimate = -399.70120394 Ry estimated scf accuracy < 0.00152194 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.4 total cpu time spent up to now is 91.3 secs total energy = -399.70125654 Ry Harris-Foulkes estimate = -399.70138388 Ry estimated scf accuracy < 0.00077730 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.5 total cpu time spent up to now is 103.8 secs total energy = -399.70135186 Ry Harris-Foulkes estimate = -399.70134970 Ry estimated scf accuracy < 0.00002223 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 121.1 secs total energy = -399.70135427 Ry Harris-Foulkes estimate = -399.70136070 Ry estimated scf accuracy < 0.00001191 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.5 total cpu time spent up to now is 137.2 secs total energy = -399.70135704 Ry Harris-Foulkes estimate = -399.70136071 Ry estimated scf accuracy < 0.00001011 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 149.9 secs total energy = -399.70135868 Ry Harris-Foulkes estimate = -399.70135873 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 3.3 total cpu time spent up to now is 166.2 secs total energy = -399.70135878 Ry Harris-Foulkes estimate = -399.70135879 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 2.4 total cpu time spent up to now is 179.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10953 PWs) bands (ev): -44.2868 -44.2868 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8973 -21.8973 -21.8340 -21.8340 -21.7888 -21.7888 -21.4902 -21.4902 -8.0919 -8.0919 -7.4615 -7.4615 -7.4546 -7.4546 -7.2636 -7.2636 -7.1716 -7.1716 -7.0946 -7.0946 0.3741 0.3741 0.4241 0.4241 0.7921 0.7921 1.2609 1.2609 1.6430 1.6430 1.6711 1.6711 2.0263 2.0263 2.1132 2.1132 2.3549 2.3549 2.4208 2.4208 2.5402 2.5402 2.6472 2.6472 2.7314 2.7314 2.9844 2.9844 3.2160 3.2160 3.2504 3.2504 4.3717 4.3717 4.4110 4.4110 4.8883 4.8883 6.6141 6.6141 6.7418 6.7418 6.8903 6.8903 6.9029 6.9029 7.5326 7.5326 7.5659 7.5659 8.0192 8.0192 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 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 0.2724 ( 10905 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5087 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.9978 -7.9975 -7.4551 -7.4540 -7.4460 -7.4460 -7.3833 -7.3828 -7.1782 -7.1781 -7.1032 -7.1029 0.5734 0.5774 0.7755 0.7762 0.8371 0.8555 1.3085 1.3093 1.3644 1.3867 1.5706 1.5921 1.7244 1.7428 2.2365 2.2531 2.2703 2.2812 2.3275 2.3464 2.4439 2.4543 2.5202 2.5367 2.8716 2.8995 3.1106 3.1131 3.1570 3.1809 3.4143 3.4323 3.8999 3.9067 4.2659 4.2719 5.3543 5.3547 6.5102 6.5756 6.6273 6.6282 6.7121 6.7858 6.7970 6.8010 7.5620 7.5623 7.9350 7.9417 7.9693 7.9806 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 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 0.0000-0.5447 ( 10892 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8797 -21.8797 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.8375 -7.8375 -7.5712 -7.5712 -7.4461 -7.4461 -7.4361 -7.4361 -7.1851 -7.1851 -7.1103 -7.1103 0.9329 0.9329 0.9619 0.9619 1.1289 1.1289 1.1640 1.1640 1.4497 1.4497 1.5395 1.5395 1.5922 1.5922 1.8720 1.8720 2.2510 2.2510 2.3144 2.3144 2.3892 2.3892 2.4618 2.4618 2.6154 2.6154 2.7233 2.7233 3.5232 3.5232 3.7232 3.7232 3.8281 3.8281 4.1188 4.1188 6.0297 6.0297 6.4265 6.4265 6.4801 6.4801 6.6469 6.6469 6.6844 6.6844 6.7148 6.7148 8.6053 8.6053 8.6440 8.6440 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 0.9998 0.9998 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 0.2883-0.0000 ( 10900 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7888 -21.7888 -21.4902 -21.4902 -8.0045 -8.0045 -7.5140 -7.5093 -7.4769 -7.4719 -7.2539 -7.2538 -7.1917 -7.1914 -7.1309 -7.1306 0.4263 0.4268 0.5605 0.5624 0.8925 0.8945 1.3215 1.3252 1.5592 1.5912 1.6992 1.7514 2.0237 2.0342 2.1604 2.1809 2.2968 2.3182 2.3444 2.3631 2.4802 2.5177 2.5919 2.6510 2.7070 2.7481 2.8057 2.8347 3.1185 3.1206 3.5674 3.5865 3.8846 3.9094 4.2160 4.2226 4.8805 4.8846 6.4224 6.4247 6.6804 6.6837 6.8724 6.8733 6.8876 6.8886 7.5970 7.5973 7.8784 7.8787 8.3636 8.3645 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 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 0.2883 0.2724 ( 10910 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.9180 -7.9176 -7.5057 -7.5011 -7.4714 -7.4666 -7.3447 -7.3438 -7.2100 -7.2086 -7.1408 -7.1393 0.5395 0.5524 0.7780 0.8065 0.9323 0.9445 1.2134 1.2524 1.3336 1.3502 1.6672 1.7315 1.8516 1.9037 2.0993 2.1799 2.2418 2.2870 2.3217 2.3787 2.4667 2.5004 2.6717 2.7183 2.8527 2.9061 2.9644 3.0161 3.2810 3.3125 3.4204 3.4419 3.7029 3.7282 4.0675 4.0895 5.3982 5.4002 6.4001 6.4253 6.5840 6.6082 6.6874 6.7407 6.7609 6.7748 7.7032 7.7066 7.8802 7.8967 7.9312 7.9369 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 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 0.2883-0.5447 ( 10888 PWs) bands (ev): -44.2791 -44.2791 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8797 -21.8797 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.7765 -7.7761 -7.5112 -7.5112 -7.4891 -7.4847 -7.4640 -7.4596 -7.2204 -7.2178 -7.1461 -7.1441 0.7235 0.7269 0.8717 0.8947 0.9834 0.9932 1.1648 1.1787 1.4554 1.4646 1.6102 1.6375 1.7681 1.7718 1.8885 1.9554 2.1822 2.2986 2.3260 2.3956 2.4510 2.5076 2.6003 2.6397 2.8561 2.8614 3.0009 3.0047 3.4271 3.4665 3.5324 3.6076 3.7101 3.7409 3.9393 3.9813 6.0852 6.0867 6.3734 6.3866 6.4783 6.4968 6.5511 6.5690 6.6288 6.6574 6.8665 6.8806 8.2552 8.2741 8.2875 8.2951 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 0.9904 0.9893 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 = 0.0000-0.5765 0.0000 ( 10926 PWs) bands (ev): -44.2868 -44.2868 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8641 -7.8641 -7.6249 -7.6249 -7.4850 -7.4850 -7.2783 -7.2783 -7.1964 -7.1964 -7.1468 -7.1468 0.4402 0.4402 0.7571 0.7571 1.1653 1.1653 1.4131 1.4131 1.5287 1.5287 1.6962 1.6962 2.0178 2.0178 2.0944 2.0944 2.2199 2.2199 2.2555 2.2555 2.3570 2.3570 2.3796 2.3796 2.6192 2.6192 2.9725 2.9725 3.3078 3.3078 3.4945 3.4945 3.9770 3.9770 4.0390 4.0390 4.8076 4.8076 6.0965 6.0965 6.6442 6.6442 6.8540 6.8540 6.8756 6.8756 7.6036 7.6036 8.2476 8.2476 8.4967 8.4967 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 0.9782 0.9782 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 = 0.0000-0.5765 0.2724 ( 10896 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7855 -7.7851 -7.6092 -7.6091 -7.4833 -7.4832 -7.3000 -7.2965 -7.2553 -7.2527 -7.1761 -7.1747 0.5075 0.5252 0.8419 0.8701 1.1156 1.1315 1.1697 1.2119 1.3066 1.3400 1.6270 1.6938 1.9121 1.9310 2.0388 2.0722 2.1779 2.1871 2.3833 2.4021 2.5055 2.5689 2.6731 2.6794 2.8741 2.9295 3.0155 3.0531 3.2556 3.3009 3.4837 3.5972 3.7170 3.7355 3.9367 3.9731 5.3770 5.3805 6.1565 6.1633 6.5514 6.5960 6.6627 6.7069 6.7322 6.7504 7.7581 7.7637 8.0376 8.0500 8.1228 8.1320 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 0.3533 0.2495 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 = 0.0000-0.5765-0.5447 ( 10904 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6596 -7.6596 -7.5918 -7.5918 -7.4815 -7.4815 -7.4058 -7.4058 -7.2967 -7.2967 -7.1796 -7.1796 0.6468 0.6468 0.8020 0.8020 1.1093 1.1093 1.1422 1.1422 1.3024 1.3024 1.3401 1.3401 1.9991 1.9991 2.0871 2.0871 2.2904 2.2904 2.4075 2.4075 2.5790 2.5790 2.7206 2.7206 3.0856 3.0856 3.1328 3.1328 3.4619 3.4619 3.5775 3.5775 3.6471 3.6471 3.8438 3.8438 6.1675 6.1675 6.2521 6.2521 6.4675 6.4675 6.5029 6.5029 6.6057 6.6057 6.8974 6.8974 8.0645 8.0645 8.0886 8.0886 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 0.1952 0.1952 0.0005 0.0005 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 0.1435-0.0000 ( 10900 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7888 -21.7888 -21.4902 -21.4902 -8.0045 -8.0045 -7.5140 -7.5093 -7.4769 -7.4719 -7.2539 -7.2538 -7.1917 -7.1914 -7.1309 -7.1306 0.4263 0.4268 0.5605 0.5624 0.8925 0.8945 1.3215 1.3252 1.5592 1.5912 1.6992 1.7514 2.0237 2.0342 2.1604 2.1809 2.2968 2.3182 2.3444 2.3631 2.4802 2.5177 2.5919 2.6510 2.7070 2.7481 2.8057 2.8347 3.1185 3.1206 3.5674 3.5865 3.8846 3.9094 4.2160 4.2226 4.8805 4.8846 6.4224 6.4247 6.6804 6.6837 6.8724 6.8733 6.8876 6.8886 7.5970 7.5973 7.8784 7.8787 8.3636 8.3645 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 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 0.1435 0.2724 ( 10910 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.9180 -7.9176 -7.5057 -7.5011 -7.4714 -7.4666 -7.3447 -7.3438 -7.2100 -7.2086 -7.1408 -7.1393 0.5395 0.5524 0.7780 0.8065 0.9323 0.9445 1.2134 1.2524 1.3336 1.3502 1.6672 1.7315 1.8516 1.9037 2.0993 2.1799 2.2418 2.2870 2.3217 2.3787 2.4667 2.5004 2.6717 2.7183 2.8527 2.9061 2.9644 3.0161 3.2810 3.3125 3.4204 3.4419 3.7029 3.7282 4.0675 4.0895 5.3982 5.4002 6.4001 6.4253 6.5840 6.6082 6.6874 6.7407 6.7609 6.7748 7.7032 7.7066 7.8802 7.8967 7.9312 7.9369 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 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 0.1435-0.5447 ( 10888 PWs) bands (ev): -44.2791 -44.2791 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8797 -21.8797 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.7765 -7.7761 -7.5112 -7.5112 -7.4891 -7.4847 -7.4640 -7.4596 -7.2204 -7.2178 -7.1461 -7.1441 0.7235 0.7269 0.8717 0.8947 0.9834 0.9932 1.1648 1.1787 1.4554 1.4646 1.6102 1.6375 1.7681 1.7718 1.8885 1.9554 2.1822 2.2986 2.3260 2.3956 2.4510 2.5076 2.6003 2.6397 2.8561 2.8614 3.0009 3.0047 3.4271 3.4665 3.5324 3.6076 3.7101 3.7409 3.9393 3.9813 6.0852 6.0867 6.3734 6.3866 6.4783 6.4968 6.5511 6.5690 6.6288 6.6574 6.8665 6.8806 8.2552 8.2741 8.2875 8.2951 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 0.9904 0.9893 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 0.4318-0.0000 ( 10913 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8724 -7.8724 -7.5682 -7.5682 -7.5416 -7.5416 -7.2391 -7.2391 -7.2351 -7.2351 -7.1394 -7.1394 0.5579 0.5579 0.7469 0.7469 1.0093 1.0093 1.4562 1.4562 1.5240 1.5240 1.6453 1.6453 1.8810 1.8810 1.9800 1.9800 2.1040 2.1040 2.4013 2.4013 2.5165 2.5165 2.5924 2.5924 2.7241 2.7241 2.9081 2.9081 3.2736 3.2736 3.4572 3.4572 3.8599 3.8599 4.0910 4.0910 4.7934 4.7934 6.2436 6.2436 6.4957 6.4957 6.8529 6.8529 6.8710 6.8710 7.8537 7.8537 8.0487 8.0487 8.6787 8.6787 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 0.0009 0.0009 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 0.4318 0.2724 ( 10900 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7961 -7.7957 -7.5570 -7.5569 -7.5289 -7.5289 -7.2954 -7.2932 -7.2491 -7.2490 -7.1814 -7.1797 0.5841 0.5963 0.8937 0.9123 0.9941 1.0095 1.1829 1.1932 1.3006 1.3062 1.5741 1.6281 1.8617 1.9330 2.1243 2.1342 2.2375 2.2464 2.3073 2.3408 2.4957 2.5141 2.6758 2.7373 2.8802 2.9325 3.0256 3.0393 3.3359 3.3378 3.5183 3.5522 3.6620 3.7020 4.0128 4.0388 5.3641 5.3657 6.2649 6.2783 6.4571 6.4727 6.6624 6.6982 6.7310 6.7326 7.8440 7.8501 7.8993 7.9074 8.0418 8.0466 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 0.0002 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 = 0.2500 0.4318-0.5447 ( 10912 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6785 -7.6785 -7.5396 -7.5396 -7.5149 -7.5149 -7.4182 -7.4182 -7.2619 -7.2619 -7.2022 -7.2022 0.7347 0.7347 0.8732 0.8732 0.9693 0.9693 1.1528 1.1528 1.1990 1.1990 1.3598 1.3598 2.0333 2.0333 2.1181 2.1181 2.2885 2.2885 2.3730 2.3730 2.5580 2.5580 2.6989 2.6989 3.0797 3.0797 3.1595 3.1595 3.4707 3.4707 3.5818 3.5818 3.6608 3.6608 3.9003 3.9003 6.1431 6.1431 6.3068 6.3068 6.4183 6.4183 6.5046 6.5046 6.5890 6.5890 6.8944 6.8944 8.0803 8.0803 8.0981 8.0981 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 0.5935 0.5935 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 = 0.2500-0.4330 0.0000 ( 10907 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8674 -7.8672 -7.5698 -7.5691 -7.5405 -7.5403 -7.2846 -7.2839 -7.2085 -7.2077 -7.1267 -7.1264 0.5687 0.5690 0.7542 0.7560 1.0033 1.0078 1.4358 1.4398 1.5283 1.5294 1.6426 1.6520 1.8750 1.8777 1.9761 1.9765 2.0918 2.0978 2.4121 2.4158 2.4730 2.4819 2.5951 2.5989 2.7338 2.7362 2.9245 2.9305 3.2667 3.2677 3.4586 3.4722 3.8700 3.8805 4.0811 4.0851 4.7940 4.7941 6.2484 6.2495 6.4909 6.4925 6.8527 6.8532 6.8709 6.8709 7.8289 7.8289 8.0528 8.0533 8.6992 8.7021 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 0.0006 0.0006 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 = 0.2500-0.4330 0.2724 ( 10900 PWs) bands (ev): -44.2835 -44.2835 -44.2562 -44.2562 -23.5507 -23.5503 -23.5091 -23.5088 -21.8903 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7920 -7.7914 -7.5575 -7.5573 -7.5289 -7.5287 -7.3113 -7.3092 -7.2517 -7.2485 -7.1687 -7.1664 0.5920 0.6012 0.8835 0.9159 0.9929 1.0115 1.1691 1.1778 1.2980 1.3109 1.5793 1.6239 1.8619 1.9417 2.1301 2.1417 2.2352 2.2404 2.3185 2.3449 2.4946 2.5230 2.6685 2.7188 2.8831 2.9395 3.0119 3.0537 3.3349 3.3378 3.5121 3.5676 3.6767 3.7073 4.0027 4.0205 5.3644 5.3663 6.2685 6.2834 6.4556 6.4692 6.6627 6.6972 6.7307 6.7337 7.8316 7.8379 7.8768 7.8901 8.0672 8.0725 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 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 0.0000 k = 0.2500-0.4330-0.5447 ( 10910 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6775 -7.6774 -7.5396 -7.5391 -7.5164 -7.5160 -7.4107 -7.4096 -7.2837 -7.2812 -7.1905 -7.1890 0.7201 0.7214 0.8668 0.8715 0.9726 0.9733 1.1339 1.1403 1.2023 1.2151 1.3565 1.3716 2.0393 2.0516 2.1354 2.1377 2.2879 2.2897 2.3828 2.4091 2.5404 2.5488 2.6812 2.6915 3.0737 3.0765 3.1616 3.1784 3.4581 3.4586 3.5916 3.6180 3.6627 3.6649 3.8617 3.8751 6.1397 6.1416 6.3031 6.3076 6.4213 6.4237 6.5064 6.5064 6.5920 6.5934 6.8890 6.8896 8.1075 8.1077 8.1314 8.1363 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 0.6521 0.6192 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 = 0.2500-0.1448-0.0000 ( 10886 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7888 -21.7888 -21.4902 -21.4902 -8.0020 -8.0017 -7.5079 -7.5022 -7.4804 -7.4756 -7.2689 -7.2657 -7.2100 -7.2067 -7.1066 -7.1060 0.4410 0.4427 0.5633 0.5646 0.8816 0.8847 1.3144 1.3212 1.5520 1.5689 1.7145 1.7572 2.0340 2.0499 2.1569 2.1787 2.2947 2.2985 2.3282 2.3363 2.4950 2.5225 2.5821 2.6256 2.7218 2.7738 2.8289 2.8335 3.1033 3.1128 3.5703 3.5967 3.8976 3.9001 4.2268 4.2300 4.8836 4.8849 6.4300 6.4318 6.6737 6.6768 6.8721 6.8738 6.8871 6.8877 7.5627 7.5627 7.9000 7.9014 8.3768 8.3773 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 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 = 0.2500-0.1448 0.2724 ( 10909 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.9160 -7.9155 -7.5000 -7.4953 -7.4744 -7.4704 -7.3506 -7.3491 -7.2228 -7.2209 -7.1270 -7.1258 0.5478 0.5563 0.7784 0.8010 0.9302 0.9404 1.2047 1.2531 1.3212 1.3501 1.6730 1.7272 1.8697 1.9073 2.0865 2.1698 2.2579 2.2769 2.3308 2.3582 2.4749 2.5026 2.6946 2.7133 2.8472 2.9234 2.9535 3.0291 3.2690 3.3159 3.4234 3.4568 3.6981 3.7337 4.0586 4.0710 5.3999 5.4003 6.4033 6.4305 6.5849 6.6057 6.6877 6.7413 6.7617 6.7704 7.6983 7.7019 7.8764 7.8934 7.9408 7.9516 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 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 = 0.2500-0.1448-0.5447 ( 10890 PWs) bands (ev): -44.2791 -44.2791 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8797 -21.8797 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.7760 -7.7757 -7.5092 -7.5082 -7.4871 -7.4833 -7.4658 -7.4618 -7.2290 -7.2274 -7.1392 -7.1380 0.7117 0.7153 0.8750 0.8815 0.9799 0.9969 1.1554 1.1741 1.4594 1.4604 1.6001 1.6472 1.7789 1.7964 1.9014 1.9731 2.2147 2.2999 2.3305 2.3832 2.4516 2.5089 2.6008 2.6033 2.8548 2.8695 3.0042 3.0248 3.4018 3.4594 3.5780 3.5977 3.7091 3.7399 3.9272 3.9507 6.0825 6.0861 6.3682 6.3885 6.4792 6.5011 6.5536 6.5649 6.6391 6.6621 6.8615 6.8750 8.2781 8.3005 8.3104 8.3398 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 0.9921 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2870 0.0000 ( 10926 PWs) bands (ev): -44.2868 -44.2868 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8641 -7.8641 -7.6249 -7.6249 -7.4850 -7.4850 -7.2783 -7.2783 -7.1964 -7.1964 -7.1468 -7.1468 0.4402 0.4402 0.7571 0.7571 1.1653 1.1653 1.4131 1.4131 1.5287 1.5287 1.6962 1.6962 2.0178 2.0178 2.0944 2.0944 2.2199 2.2199 2.2555 2.2555 2.3570 2.3570 2.3796 2.3796 2.6192 2.6192 2.9725 2.9725 3.3078 3.3078 3.4945 3.4945 3.9770 3.9770 4.0390 4.0390 4.8076 4.8076 6.0965 6.0965 6.6442 6.6442 6.8540 6.8540 6.8756 6.8756 7.6036 7.6036 8.2476 8.2476 8.4967 8.4967 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 0.9782 0.9782 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 =-0.5000-0.2870 0.2724 ( 10896 PWs) bands (ev): -44.2835 -44.2835 -44.2563 -44.2563 -23.5507 -23.5503 -23.5091 -23.5088 -21.8902 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7855 -7.7851 -7.6092 -7.6091 -7.4833 -7.4832 -7.3000 -7.2965 -7.2553 -7.2527 -7.1761 -7.1747 0.5075 0.5252 0.8419 0.8701 1.1156 1.1315 1.1697 1.2119 1.3066 1.3400 1.6270 1.6938 1.9121 1.9310 2.0388 2.0722 2.1779 2.1871 2.3833 2.4021 2.5055 2.5689 2.6731 2.6794 2.8741 2.9295 3.0155 3.0531 3.2556 3.3009 3.4837 3.5972 3.7170 3.7355 3.9367 3.9731 5.3770 5.3805 6.1565 6.1633 6.5514 6.5960 6.6627 6.7069 6.7322 6.7504 7.7581 7.7637 8.0376 8.0500 8.1228 8.1320 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 0.3533 0.2495 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 =-0.5000-0.2870-0.5447 ( 10904 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6596 -7.6596 -7.5918 -7.5918 -7.4815 -7.4815 -7.4058 -7.4058 -7.2967 -7.2967 -7.1796 -7.1796 0.6468 0.6468 0.8020 0.8020 1.1093 1.1093 1.1422 1.1422 1.3024 1.3024 1.3401 1.3401 1.9991 1.9991 2.0871 2.0871 2.2904 2.2904 2.4075 2.4075 2.5790 2.5790 2.7206 2.7206 3.0856 3.0856 3.1328 3.1328 3.4619 3.4619 3.5775 3.5775 3.6471 3.6471 3.8438 3.8438 6.1675 6.1675 6.2521 6.2521 6.4675 6.4675 6.5029 6.5029 6.6057 6.6057 6.8974 6.8974 8.0645 8.0645 8.0886 8.0886 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 0.1952 0.1952 0.0005 0.0005 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 0.0012 0.0000 ( 10907 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8674 -7.8672 -7.5698 -7.5691 -7.5405 -7.5403 -7.2846 -7.2839 -7.2085 -7.2077 -7.1267 -7.1264 0.5687 0.5690 0.7542 0.7560 1.0033 1.0078 1.4358 1.4398 1.5283 1.5294 1.6426 1.6520 1.8750 1.8777 1.9761 1.9765 2.0918 2.0978 2.4121 2.4158 2.4730 2.4819 2.5951 2.5989 2.7338 2.7362 2.9245 2.9305 3.2667 3.2677 3.4586 3.4722 3.8700 3.8805 4.0811 4.0851 4.7940 4.7941 6.2484 6.2495 6.4909 6.4925 6.8527 6.8532 6.8709 6.8709 7.8289 7.8289 8.0528 8.0533 8.6991 8.7021 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 0.0006 0.0006 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 0.0012 0.2724 ( 10900 PWs) bands (ev): -44.2835 -44.2835 -44.2562 -44.2562 -23.5507 -23.5503 -23.5091 -23.5088 -21.8903 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7920 -7.7914 -7.5575 -7.5573 -7.5289 -7.5287 -7.3113 -7.3092 -7.2517 -7.2485 -7.1687 -7.1664 0.5920 0.6012 0.8835 0.9159 0.9929 1.0115 1.1691 1.1778 1.2980 1.3109 1.5793 1.6239 1.8619 1.9417 2.1301 2.1417 2.2352 2.2404 2.3185 2.3449 2.4946 2.5230 2.6685 2.7188 2.8831 2.9395 3.0119 3.0537 3.3349 3.3378 3.5121 3.5676 3.6767 3.7073 4.0027 4.0205 5.3644 5.3663 6.2685 6.2834 6.4556 6.4692 6.6627 6.6972 6.7307 6.7337 7.8316 7.8379 7.8768 7.8901 8.0672 8.0724 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 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 0.0000 k =-0.5000 0.0012-0.5447 ( 10910 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6775 -7.6774 -7.5396 -7.5391 -7.5164 -7.5160 -7.4107 -7.4096 -7.2837 -7.2812 -7.1905 -7.1890 0.7201 0.7214 0.8668 0.8715 0.9726 0.9733 1.1339 1.1403 1.2023 1.2151 1.3565 1.3716 2.0393 2.0516 2.1354 2.1377 2.2879 2.2897 2.3828 2.4091 2.5404 2.5488 2.6812 2.6915 3.0737 3.0765 3.1616 3.1784 3.4581 3.4586 3.5916 3.6180 3.6627 3.6649 3.8617 3.8751 6.1397 6.1417 6.3031 6.3076 6.4213 6.4237 6.5064 6.5064 6.5920 6.5934 6.8890 6.8896 8.1075 8.1077 8.1314 8.1363 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 0.6521 0.6192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8635 0.0000 ( 10916 PWs) bands (ev): -44.2867 -44.2867 -44.2530 -44.2530 -23.5585 -23.5585 -23.5042 -23.5042 -21.8974 -21.8974 -21.8341 -21.8341 -21.7887 -21.7887 -21.4902 -21.4902 -7.8533 -7.8533 -7.6258 -7.6258 -7.4880 -7.4880 -7.3023 -7.3023 -7.2188 -7.2188 -7.1078 -7.1078 0.4673 0.4673 0.7684 0.7684 1.1454 1.1454 1.3915 1.3915 1.5258 1.5258 1.6940 1.6940 2.0150 2.0150 2.0971 2.0971 2.2199 2.2199 2.2371 2.2371 2.3585 2.3585 2.3918 2.3918 2.5803 2.5803 3.0008 3.0008 3.3050 3.3050 3.5107 3.5107 4.0092 4.0092 4.0316 4.0316 4.8064 4.8064 6.1028 6.1028 6.6368 6.6368 6.8535 6.8535 6.8755 6.8755 7.5649 7.5649 8.2736 8.2736 8.4445 8.4445 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 0.9659 0.9659 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 =-0.5000-0.8635 0.2724 ( 10906 PWs) bands (ev): -44.2835 -44.2835 -44.2562 -44.2562 -23.5507 -23.5503 -23.5091 -23.5088 -21.8903 -21.8902 -21.8413 -21.8413 -21.7576 -21.7571 -21.5285 -21.5280 -7.7769 -7.7762 -7.6088 -7.6087 -7.4862 -7.4862 -7.3188 -7.3188 -7.2644 -7.2620 -7.1531 -7.1512 0.5198 0.5341 0.8483 0.8687 1.1188 1.1191 1.1557 1.1884 1.3059 1.3109 1.6317 1.6996 1.9518 1.9539 2.0462 2.0551 2.1647 2.1745 2.3795 2.4070 2.5055 2.5747 2.6681 2.6699 2.8969 2.9221 3.0277 3.0395 3.2690 3.3218 3.5017 3.5844 3.7237 3.7305 3.9329 3.9543 5.3781 5.3787 6.1607 6.1684 6.5510 6.5903 6.6637 6.7059 6.7308 6.7504 7.7342 7.7399 8.0626 8.0719 8.1133 8.1210 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 0.2860 0.1860 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 =-0.5000-0.8635-0.5447 ( 10916 PWs) bands (ev): -44.2792 -44.2792 -44.2606 -44.2606 -23.5395 -23.5395 -23.5166 -23.5166 -21.8798 -21.8798 -21.8519 -21.8519 -21.7089 -21.7089 -21.5833 -21.5833 -7.6588 -7.6588 -7.5895 -7.5895 -7.4845 -7.4845 -7.3772 -7.3772 -7.3373 -7.3373 -7.1677 -7.1677 0.6293 0.6293 0.7947 0.7947 1.0958 1.0958 1.1396 1.1396 1.2875 1.2875 1.3645 1.3645 2.0372 2.0372 2.1223 2.1223 2.3050 2.3050 2.3922 2.3922 2.5782 2.5782 2.7029 2.7029 3.0658 3.0658 3.1524 3.1524 3.4611 3.4611 3.5917 3.5917 3.6447 3.6447 3.8150 3.8150 6.1578 6.1578 6.2563 6.2563 6.4716 6.4716 6.5041 6.5041 6.6051 6.6051 6.8952 6.8952 8.0746 8.0746 8.1359 8.1359 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 0.3320 0.3320 0.0004 0.0004 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 6.1483 ev ! total energy = -399.70135879 Ry Harris-Foulkes estimate = -399.70135879 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.32240779 Ry hartree contribution = 92.23487976 Ry xc contribution = -130.72710117 Ry ewald contribution = -217.88642187 Ry smearing contrib. (-TS) = -0.00030772 Ry convergence has been achieved in 11 iterations Writing output data file ZrI3.save init_run : 5.66s CPU 5.99s WALL ( 1 calls) electrons : 163.36s CPU 171.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.80s WALL ( 1 calls) potinit : 0.10s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 134.65s CPU 141.65s WALL ( 12 calls) sum_band : 22.59s CPU 23.99s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.18s WALL ( 12 calls) newd : 6.20s CPU 6.20s WALL ( 12 calls) mix_rho : 0.14s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.44s WALL ( 750 calls) cegterg : 122.57s CPU 129.56s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.23s WALL ( 360 calls) addusdens : 2.65s CPU 2.64s WALL ( 12 calls) Called by *egterg: h_psi : 83.59s CPU 89.93s WALL ( 1475 calls) s_psi : 9.96s CPU 9.97s WALL ( 1475 calls) g_psi : 0.24s CPU 0.25s WALL ( 1085 calls) cdiaghg : 19.27s CPU 18.99s WALL ( 1415 calls) cegterg:over : 4.90s CPU 4.70s WALL ( 1085 calls) cegterg:upda : 2.10s CPU 2.40s WALL ( 1085 calls) cegterg:last : 0.93s CPU 1.08s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 71.34s CPU 76.93s WALL ( 1475 calls) h_psi:vnl : 12.13s CPU 12.81s WALL ( 1475 calls) add_vuspsi : 6.63s CPU 7.09s WALL ( 1475 calls) General routines calbec : 7.68s CPU 7.89s WALL ( 1835 calls) fft : 0.47s CPU 0.46s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 84.64s CPU 87.10s WALL ( 350428 calls) interpolate : 0.17s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 73.36s CPU 45.87s WALL ( 350890 calls) PWSCF : 2m55.23s CPU 3m 5.88s WALL This run was terminated on: 18:58:37 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=