Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:49:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 25 7 2302 1004 152 Max 44 26 8 2313 1033 157 Sum 3155 1819 519 166207 73383 11125 bravais-lattice index = 14 lattice parameter (alat) = 12.8142 a.u. unit-cell volume = 1687.5251 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.814232 celldm(2)= 0.745908 celldm(3)= 1.298043 celldm(4)= 0.560254 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 0.745908 0.000000 ) a(3) = ( 0.000000 0.727234 1.075195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.340648 -0.906779 ) b(3) = ( 0.000000 0.000000 0.930063 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3100211), wk = 0.0444444 k( 3) = ( 0.0000000 0.2681297 -0.1813559), wk = 0.0444444 k( 4) = ( 0.0000000 0.2681297 0.1286653), wk = 0.0444444 k( 5) = ( 0.0000000 0.2681297 -0.4913770), wk = 0.0444444 k( 6) = ( 0.0000000 0.5362594 -0.3627117), wk = 0.0444444 k( 7) = ( 0.0000000 0.5362594 -0.0526906), wk = 0.0444444 k( 8) = ( 0.0000000 0.5362594 -0.6727329), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3100211), wk = 0.0444444 k( 11) = ( 0.3333333 0.2681297 -0.1813559), wk = 0.0444444 k( 12) = ( 0.3333333 0.2681297 0.1286653), wk = 0.0444444 k( 13) = ( 0.3333333 0.2681297 -0.4913770), wk = 0.0444444 k( 14) = ( 0.3333333 0.5362594 -0.3627117), wk = 0.0444444 k( 15) = ( 0.3333333 0.5362594 -0.0526906), wk = 0.0444444 k( 16) = ( 0.3333333 0.5362594 -0.6727329), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3100211), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2681297 0.1813559), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2681297 -0.1286653), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2681297 0.4913770), wk = 0.0444444 k( 21) = ( 0.3333333 -0.5362594 0.3627117), wk = 0.0444444 k( 22) = ( 0.3333333 -0.5362594 0.0526906), wk = 0.0444444 k( 23) = ( 0.3333333 -0.5362594 0.6727329), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 166207 G-vectors FFT dimensions: ( 75, 60, 96) Smooth grid: 73383 G-vectors FFT dimensions: ( 60, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 260, 124) NL pseudopotentials 0.50 Mb ( 130, 252) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2312) G-vector shells 0.02 Mb ( 2273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 260, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.95 Mb ( 252, 2, 124) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99829, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 24.9 secs total energy = -492.02535923 Ry Harris-Foulkes estimate = -496.36292406 Ry estimated scf accuracy < 5.70834396 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 3.2 total cpu time spent up to now is 50.0 secs total energy = -493.49030488 Ry Harris-Foulkes estimate = -497.45148759 Ry estimated scf accuracy < 8.71250460 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 1.8 total cpu time spent up to now is 64.4 secs total energy = -494.23111877 Ry Harris-Foulkes estimate = -494.46939156 Ry estimated scf accuracy < 0.81204839 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 4.0 total cpu time spent up to now is 92.0 secs total energy = -495.18939360 Ry Harris-Foulkes estimate = -495.29602879 Ry estimated scf accuracy < 0.35458982 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.1 total cpu time spent up to now is 105.1 secs total energy = -495.16992848 Ry Harris-Foulkes estimate = -495.20312678 Ry estimated scf accuracy < 0.11830116 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 126.6 secs total energy = -495.20169474 Ry Harris-Foulkes estimate = -495.20224612 Ry estimated scf accuracy < 0.00199352 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 7.4 total cpu time spent up to now is 152.1 secs total energy = -495.20218602 Ry Harris-Foulkes estimate = -495.20210466 Ry estimated scf accuracy < 0.00081018 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 2.7 total cpu time spent up to now is 168.6 secs total energy = -495.20202079 Ry Harris-Foulkes estimate = -495.20228347 Ry estimated scf accuracy < 0.00116375 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -495.20194458 Ry Harris-Foulkes estimate = -495.20205509 Ry estimated scf accuracy < 0.00056129 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-07, avg # of iterations = 1.6 total cpu time spent up to now is 196.5 secs total energy = -495.20192268 Ry Harris-Foulkes estimate = -495.20198166 Ry estimated scf accuracy < 0.00022107 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.7 total cpu time spent up to now is 213.0 secs total energy = -495.20193614 Ry Harris-Foulkes estimate = -495.20194992 Ry estimated scf accuracy < 0.00004240 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 3.2 total cpu time spent up to now is 237.1 secs total energy = -495.20195688 Ry Harris-Foulkes estimate = -495.20195665 Ry estimated scf accuracy < 0.00000078 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.6 total cpu time spent up to now is 263.1 secs total energy = -495.20195666 Ry Harris-Foulkes estimate = -495.20195752 Ry estimated scf accuracy < 0.00000338 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 277.0 secs total energy = -495.20195588 Ry Harris-Foulkes estimate = -495.20195674 Ry estimated scf accuracy < 0.00000150 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 301.7 secs total energy = -495.20195655 Ry Harris-Foulkes estimate = -495.20195676 Ry estimated scf accuracy < 0.00000065 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 315.2 secs total energy = -495.20195650 Ry Harris-Foulkes estimate = -495.20195658 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.2 total cpu time spent up to now is 333.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9163 PWs) bands (ev): -17.5625 -17.5625 -16.8044 -16.8044 -16.7613 -16.7613 -16.7361 -16.7361 -15.3665 -15.3665 -14.4207 -14.4207 -14.3568 -14.3568 -14.3342 -14.3342 -14.2481 -14.2481 -13.9176 -13.9176 -13.9004 -13.9004 -13.8097 -13.8097 -8.7243 -8.7243 -7.4467 -7.4467 -7.4162 -7.4162 -7.3515 -7.3515 -4.5411 -4.5411 -3.0631 -3.0631 -3.0570 -3.0570 -2.8027 -2.8027 -2.6096 -2.6096 -2.3360 -2.3360 -2.0128 -2.0128 -1.8586 -1.8586 -1.6189 -1.6189 -1.6046 -1.6046 -1.4310 -1.4310 -0.7858 -0.7858 -0.4182 -0.4182 0.3168 0.3168 0.5740 0.5740 0.6216 0.6216 0.6628 0.6628 0.8456 0.8456 0.9897 0.9897 1.6496 1.6496 1.6687 1.6687 1.7567 1.7567 2.0337 2.0337 2.1329 2.1329 2.1676 2.1676 2.2713 2.2713 2.2769 2.2769 2.6456 2.6456 2.7837 2.7837 2.8061 2.8061 2.9253 2.9253 2.9631 2.9631 3.1642 3.1642 3.2064 3.2064 3.2361 3.2361 3.3778 3.3778 7.5075 7.5075 8.1780 8.1780 8.3513 8.3513 8.6838 8.6838 9.0306 9.0306 9.2050 9.2050 9.4848 9.4848 9.4971 9.4971 9.9022 9.9022 9.9353 9.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3100 ( 9177 PWs) bands (ev): -17.4423 -17.4423 -17.1186 -17.1186 -16.7427 -16.7427 -16.6383 -16.6383 -15.0999 -15.0999 -14.5912 -14.5912 -14.3497 -14.3497 -14.2889 -14.2889 -14.2492 -14.2492 -14.0078 -14.0078 -13.8829 -13.8829 -13.8371 -13.8371 -8.4472 -8.4472 -7.8555 -7.8555 -7.3613 -7.3613 -7.2869 -7.2869 -4.2948 -4.2948 -3.7380 -3.7380 -2.8030 -2.8030 -2.6816 -2.6816 -2.4540 -2.4540 -2.1817 -2.1817 -2.1034 -2.1034 -1.9697 -1.9697 -1.9154 -1.9154 -1.3892 -1.3892 -1.0547 -1.0547 -0.9352 -0.9352 -0.4513 -0.4513 -0.1751 -0.1751 0.5013 0.5013 0.6296 0.6296 0.9072 0.9072 1.0162 1.0162 1.2940 1.2940 1.6934 1.6934 1.7905 1.7905 1.8404 1.8404 1.8757 1.8757 1.9584 1.9584 2.1667 2.1667 2.1906 2.1906 2.2292 2.2292 2.5564 2.5564 2.7190 2.7190 2.8121 2.8121 2.9093 2.9093 3.0108 3.0108 3.0732 3.0732 3.1139 3.1139 3.3605 3.3605 3.3638 3.3638 7.8542 7.8542 8.2930 8.2930 8.6457 8.6457 8.7202 8.7202 8.8909 8.8909 9.0599 9.0599 9.2687 9.2687 9.4525 9.4525 9.5710 9.5710 9.8202 9.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681-0.1814 ( 9182 PWs) bands (ev): -17.4182 -17.4182 -16.8922 -16.8922 -16.7489 -16.7489 -16.6344 -16.6344 -15.3837 -15.3837 -14.6318 -14.6318 -14.4605 -14.4605 -14.3423 -14.3423 -14.1819 -14.1819 -13.9959 -13.9959 -13.9734 -13.9734 -13.8610 -13.8610 -8.2707 -8.2707 -7.4025 -7.4025 -7.2236 -7.2236 -7.1797 -7.1797 -4.5569 -4.5569 -3.7319 -3.7319 -3.0358 -3.0358 -2.7170 -2.7170 -2.5807 -2.5807 -2.3502 -2.3502 -2.1353 -2.1353 -1.8122 -1.8122 -1.7298 -1.7298 -1.4077 -1.4077 -1.1300 -1.1300 -1.0184 -1.0184 -0.1489 -0.1489 0.0445 0.0445 0.4452 0.4452 0.6060 0.6060 0.9340 0.9340 1.0452 1.0452 1.1678 1.1678 1.4817 1.4817 1.5400 1.5400 1.8618 1.8618 1.9023 1.9023 2.0166 2.0166 2.0660 2.0660 2.1262 2.1262 2.2960 2.2960 2.5605 2.5605 2.6717 2.6717 2.7284 2.7284 2.7504 2.7504 2.9728 2.9728 3.0224 3.0224 3.2154 3.2154 3.2632 3.2632 3.3267 3.3267 7.8947 7.8947 8.0738 8.0738 8.5392 8.5392 8.8823 8.8823 8.9432 8.9432 9.2108 9.2108 9.5317 9.5317 9.6512 9.6512 9.7846 9.7846 10.1085 10.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.1287 ( 9175 PWs) bands (ev): -17.4355 -17.4355 -16.8382 -16.8382 -16.7470 -16.7470 -16.6586 -16.6586 -15.4473 -15.4473 -14.5660 -14.5660 -14.3712 -14.3712 -14.3437 -14.3437 -14.2565 -14.2565 -14.0252 -14.0252 -13.9897 -13.9897 -13.8454 -13.8454 -8.3065 -8.3065 -7.3905 -7.3905 -7.2406 -7.2406 -7.1076 -7.1076 -4.6405 -4.6405 -3.6893 -3.6893 -2.9812 -2.9812 -2.8339 -2.8339 -2.4136 -2.4136 -2.2616 -2.2616 -2.0813 -2.0813 -2.0153 -2.0153 -1.9067 -1.9067 -1.3518 -1.3518 -1.1771 -1.1771 -0.9603 -0.9603 -0.1505 -0.1505 0.2802 0.2802 0.4797 0.4797 0.6124 0.6124 0.8672 0.8672 1.0169 1.0169 1.1431 1.1431 1.4366 1.4366 1.4507 1.4507 1.7957 1.7957 1.8880 1.8880 2.0240 2.0240 2.1141 2.1141 2.1257 2.1257 2.3526 2.3526 2.5210 2.5210 2.6665 2.6665 2.7496 2.7496 2.7896 2.7896 2.9491 2.9491 3.0669 3.0669 3.1473 3.1473 3.3113 3.3113 3.3363 3.3363 7.8884 7.8884 8.2799 8.2799 8.5109 8.5109 8.8994 8.8994 9.1322 9.1322 9.1949 9.1949 9.3475 9.3475 9.4729 9.4729 9.7845 9.7845 9.8573 9.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681-0.4914 ( 9193 PWs) bands (ev): -17.2326 -17.2326 -17.1855 -17.1855 -16.6769 -16.6769 -16.6690 -16.6690 -15.0331 -15.0331 -14.9121 -14.9121 -14.4445 -14.4445 -14.3907 -14.3907 -14.1177 -14.1177 -14.0925 -14.0925 -13.9025 -13.9025 -13.8809 -13.8809 -7.9126 -7.9126 -7.8439 -7.8439 -7.2025 -7.2025 -7.1396 -7.1396 -4.2497 -4.2497 -4.1254 -4.1254 -2.9662 -2.9662 -2.6010 -2.6010 -2.4905 -2.4905 -2.3855 -2.3855 -2.2644 -2.2644 -2.0474 -2.0474 -1.6257 -1.6257 -1.2609 -1.2609 -0.9827 -0.9827 -0.9512 -0.9512 -0.2293 -0.2293 -0.2157 -0.2157 0.3433 0.3433 0.6878 0.6878 0.8511 0.8511 1.1853 1.1853 1.3434 1.3434 1.4638 1.4638 1.6383 1.6383 1.6427 1.6427 1.9835 1.9835 2.0646 2.0646 2.1296 2.1296 2.2345 2.2345 2.3131 2.3131 2.4627 2.4627 2.5170 2.5170 2.6813 2.6813 2.7046 2.7046 2.8900 2.8900 3.0966 3.0966 3.2283 3.2283 3.2590 3.2590 3.3631 3.3631 8.2563 8.2563 8.3640 8.3640 8.5405 8.5405 8.6048 8.6048 8.9971 8.9971 9.2216 9.2216 9.3599 9.3599 9.4477 9.4477 9.5687 9.5687 9.9486 9.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5363-0.3627 ( 9138 PWs) bands (ev): -17.0671 -17.0671 -16.9113 -16.9113 -16.7212 -16.7212 -16.7157 -16.7157 -15.2441 -15.2441 -15.1367 -15.1367 -14.5259 -14.5259 -14.4226 -14.4226 -14.2799 -14.2799 -14.2579 -14.2579 -13.8770 -13.8770 -13.8043 -13.8043 -7.3913 -7.3913 -7.2459 -7.2459 -6.9884 -6.9884 -6.9646 -6.9646 -4.6291 -4.6291 -4.4514 -4.4514 -3.2846 -3.2846 -2.8245 -2.8245 -2.3884 -2.3884 -2.2383 -2.2383 -2.1965 -2.1965 -1.8321 -1.8321 -1.6560 -1.6560 -1.4350 -1.4350 -1.0551 -1.0551 -0.9784 -0.9784 0.0705 0.0705 0.0932 0.0932 0.3536 0.3536 0.4809 0.4809 0.7850 0.7850 1.0494 1.0494 1.1711 1.1711 1.4541 1.4541 1.6088 1.6088 1.6339 1.6339 1.7706 1.7706 1.8235 1.8235 1.9927 1.9927 2.1504 2.1504 2.3290 2.3290 2.3452 2.3452 2.4718 2.4718 2.6411 2.6411 2.7662 2.7662 2.8891 2.8891 3.0360 3.0360 3.2320 3.2320 3.2617 3.2617 3.3058 3.3058 8.0213 8.0213 8.3908 8.3908 8.6100 8.6100 8.8310 8.8310 9.2024 9.2024 9.4342 9.4342 9.5867 9.5867 9.6346 9.6346 9.9335 9.9335 10.2849 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5363-0.0527 ( 9153 PWs) bands (ev): -17.1703 -17.1703 -16.8365 -16.8365 -16.6805 -16.6805 -16.6642 -16.6642 -15.4834 -15.4834 -15.0836 -15.0836 -14.3904 -14.3904 -14.3459 -14.3459 -14.1789 -14.1789 -14.1478 -14.1478 -14.0601 -14.0601 -13.9314 -13.9314 -7.5433 -7.5433 -7.1074 -7.1074 -6.9643 -6.9643 -6.8904 -6.8904 -4.8453 -4.8453 -4.3953 -4.3953 -3.1529 -3.1529 -2.8199 -2.8199 -2.3093 -2.3093 -2.2034 -2.2034 -2.0887 -2.0887 -2.0305 -2.0305 -1.8022 -1.8022 -1.6085 -1.6085 -1.0119 -1.0119 -0.8619 -0.8619 0.0386 0.0386 0.1026 0.1026 0.6650 0.6650 0.7323 0.7323 1.0161 1.0161 1.0543 1.0543 1.1103 1.1103 1.1581 1.1581 1.2627 1.2627 1.5906 1.5906 1.7303 1.7303 1.8496 1.8496 1.9316 1.9316 2.0568 2.0568 2.4899 2.4899 2.5106 2.5106 2.6011 2.6011 2.6572 2.6572 2.6676 2.6676 2.7389 2.7389 3.0850 3.0850 3.0884 3.0884 3.2781 3.2781 3.2863 3.2863 8.3227 8.3227 8.4616 8.4616 8.6852 8.6852 8.8006 8.8006 8.9726 8.9726 9.3618 9.3618 9.5775 9.5775 9.6957 9.6957 9.8715 9.8715 10.1518 10.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5363-0.6727 ( 9148 PWs) bands (ev): -17.1047 -17.1047 -16.8915 -16.8915 -16.7187 -16.7187 -16.6788 -16.6788 -15.3694 -15.3694 -15.0875 -15.0875 -14.3770 -14.3770 -14.3622 -14.3622 -14.3222 -14.3222 -14.2936 -14.2936 -13.9050 -13.9050 -13.8585 -13.8585 -7.4761 -7.4761 -7.1497 -7.1497 -6.9638 -6.9638 -6.9563 -6.9563 -4.7289 -4.7289 -4.4519 -4.4519 -3.1427 -3.1427 -2.8884 -2.8884 -2.3201 -2.3201 -2.2642 -2.2642 -2.0177 -2.0177 -1.9576 -1.9576 -1.8356 -1.8356 -1.6372 -1.6372 -0.9470 -0.9470 -0.8239 -0.8239 0.0639 0.0639 0.2427 0.2427 0.3328 0.3328 0.5293 0.5293 0.8719 0.8719 1.0510 1.0510 1.1452 1.1452 1.2144 1.2144 1.5104 1.5104 1.6618 1.6618 1.8129 1.8129 1.8817 1.8817 1.9873 1.9873 2.1414 2.1414 2.3155 2.3155 2.3822 2.3822 2.4339 2.4339 2.6518 2.6518 2.7402 2.7402 2.8672 2.8672 3.0946 3.0946 3.1924 3.1924 3.2154 3.2154 3.3384 3.3384 8.1742 8.1742 8.3735 8.3735 8.9550 8.9550 9.0215 9.0215 9.1252 9.1252 9.1936 9.1936 9.4489 9.4489 9.5025 9.5025 9.7506 9.7506 10.2286 10.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9194 PWs) bands (ev): -17.4439 -17.4439 -17.1289 -17.1289 -16.7127 -16.7127 -16.6408 -16.6408 -15.1230 -15.1230 -14.6516 -14.6516 -14.3466 -14.3466 -14.2960 -14.2960 -14.1955 -14.1955 -13.9871 -13.9871 -13.8812 -13.8812 -13.8381 -13.8381 -8.4440 -8.4440 -7.8315 -7.8315 -7.3930 -7.3930 -7.3181 -7.3181 -4.1847 -4.1847 -3.5284 -3.5284 -2.9962 -2.9962 -2.7988 -2.7988 -2.5986 -2.5986 -2.5354 -2.5354 -1.9664 -1.9664 -1.9252 -1.9252 -1.5553 -1.5553 -1.4220 -1.4220 -1.1292 -1.1292 -0.9204 -0.9204 -0.3211 -0.3211 0.3633 0.3633 0.4331 0.4331 0.4754 0.4754 0.8069 0.8069 1.0002 1.0002 1.2169 1.2169 1.3376 1.3376 1.5589 1.5589 1.6233 1.6233 1.9195 1.9195 2.1145 2.1145 2.2712 2.2712 2.3512 2.3512 2.4702 2.4702 2.4908 2.4908 2.6249 2.6249 2.8227 2.8227 3.0272 3.0272 3.0291 3.0291 3.0781 3.0781 3.1569 3.1569 3.2149 3.2149 3.4386 3.4386 7.7483 7.7483 8.2340 8.2340 8.4136 8.4136 8.5060 8.5060 8.9563 8.9563 9.0045 9.0045 9.3517 9.3517 9.4532 9.4532 9.8132 9.8132 9.8994 9.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3100 ( 9207 PWs) bands (ev): -17.3513 -17.3513 -17.1689 -17.1689 -16.7930 -16.7930 -16.7017 -16.7017 -14.8853 -14.8853 -14.5347 -14.5347 -14.3595 -14.3595 -14.3268 -14.3268 -14.2981 -14.2981 -14.1229 -14.1229 -13.8749 -13.8749 -13.8532 -13.8532 -8.2447 -8.2447 -7.8973 -7.8973 -7.4654 -7.4654 -7.3662 -7.3662 -4.1259 -4.1259 -3.8609 -3.8609 -2.8396 -2.8396 -2.7399 -2.7399 -2.3613 -2.3613 -2.2134 -2.2134 -2.0248 -2.0248 -1.9379 -1.9379 -1.7458 -1.7458 -1.5654 -1.5654 -1.2849 -1.2849 -1.0961 -1.0961 -0.0908 -0.0908 0.2642 0.2642 0.4697 0.4697 0.5619 0.5619 0.8711 0.8711 0.9572 0.9572 1.2256 1.2256 1.3744 1.3744 1.4974 1.4974 1.5718 1.5718 2.1301 2.1301 2.1838 2.1838 2.2145 2.2145 2.2855 2.2855 2.4225 2.4225 2.6087 2.6087 2.6806 2.6806 2.7552 2.7552 2.8919 2.8919 3.0115 3.0115 3.0556 3.0556 3.0909 3.0909 3.2538 3.2538 3.3516 3.3516 8.0543 8.0543 8.4406 8.4406 8.5341 8.5341 8.6877 8.6877 8.9176 8.9176 9.0929 9.0929 9.2553 9.2553 9.3740 9.3740 9.5736 9.5736 9.6249 9.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681-0.1814 ( 9193 PWs) bands (ev): -17.3159 -17.3159 -17.0625 -17.0625 -16.7251 -16.7251 -16.6495 -16.6495 -15.1697 -15.1697 -14.8137 -14.8137 -14.4060 -14.4060 -14.3525 -14.3525 -14.1442 -14.1442 -14.0702 -14.0702 -13.9530 -13.9530 -13.8773 -13.8773 -8.0513 -8.0513 -7.5868 -7.5868 -7.2758 -7.2758 -7.1927 -7.1927 -4.3531 -4.3531 -3.9668 -3.9668 -3.0094 -3.0094 -2.7346 -2.7346 -2.5137 -2.5137 -2.3438 -2.3438 -2.0738 -2.0738 -1.9848 -1.9848 -1.6069 -1.6069 -1.3582 -1.3582 -1.2532 -1.2532 -0.9662 -0.9662 -0.0686 -0.0686 0.2390 0.2390 0.3868 0.3868 0.7577 0.7577 0.9471 0.9471 1.0346 1.0346 1.1086 1.1086 1.2620 1.2620 1.4236 1.4236 1.4663 1.4663 1.9441 1.9441 2.1081 2.1081 2.1340 2.1340 2.3289 2.3289 2.4134 2.4134 2.4885 2.4885 2.6218 2.6218 2.7738 2.7738 2.8385 2.8385 2.9041 2.9041 2.9988 2.9988 3.1134 3.1134 3.2317 3.2317 3.3827 3.3827 7.9770 7.9770 8.2273 8.2273 8.4351 8.4351 8.8062 8.8062 9.0893 9.0893 9.1749 9.1749 9.3437 9.3437 9.4737 9.4737 9.7694 9.7694 9.9952 9.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 0.1287 ( 9172 PWs) bands (ev): -17.3276 -17.3276 -17.0522 -17.0522 -16.7162 -16.7162 -16.6518 -16.6518 -15.1966 -15.1966 -14.7593 -14.7593 -14.4156 -14.4156 -14.4026 -14.4026 -14.1275 -14.1275 -14.0590 -14.0590 -13.9583 -13.9583 -13.8735 -13.8735 -8.0770 -8.0770 -7.5883 -7.5883 -7.2637 -7.2637 -7.1543 -7.1543 -4.4187 -4.4187 -3.9847 -3.9847 -2.8652 -2.8652 -2.6879 -2.6879 -2.5048 -2.5048 -2.4511 -2.4511 -2.1614 -2.1614 -2.0156 -2.0156 -1.5497 -1.5497 -1.3671 -1.3671 -1.2203 -1.2203 -0.9440 -0.9440 -0.1574 -0.1574 0.3655 0.3655 0.4489 0.4489 0.6838 0.6838 0.8297 0.8297 1.1231 1.1231 1.2032 1.2032 1.2656 1.2656 1.3819 1.3819 1.4348 1.4348 1.9463 1.9463 2.0144 2.0144 2.1065 2.1065 2.2659 2.2659 2.4316 2.4316 2.5546 2.5546 2.6658 2.6658 2.7507 2.7507 2.8722 2.8722 2.9039 2.9039 3.0498 3.0498 3.0882 3.0882 3.2026 3.2026 3.3889 3.3889 8.0525 8.0525 8.3710 8.3710 8.5525 8.5525 8.6777 8.6777 9.0526 9.0526 9.1936 9.1936 9.3942 9.3942 9.4840 9.4840 9.5760 9.5760 9.7004 9.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681-0.4914 ( 9196 PWs) bands (ev): -17.1867 -17.1867 -17.1597 -17.1597 -16.7349 -16.7349 -16.7304 -16.7304 -14.9604 -14.9604 -14.9015 -14.9015 -14.3979 -14.3979 -14.3480 -14.3480 -14.1361 -14.1361 -14.0931 -14.0931 -13.9516 -13.9516 -13.9501 -13.9501 -7.8203 -7.8203 -7.7655 -7.7655 -7.2880 -7.2880 -7.2346 -7.2346 -4.2423 -4.2423 -4.1801 -4.1801 -2.8340 -2.8340 -2.6441 -2.6441 -2.4331 -2.4331 -2.2867 -2.2867 -2.1457 -2.1457 -2.1033 -2.1033 -1.5047 -1.5047 -1.4478 -1.4478 -1.3015 -1.3015 -1.2037 -1.2037 0.0719 0.0719 0.2365 0.2365 0.4025 0.4025 0.7987 0.7987 0.8469 0.8469 1.0806 1.0806 1.2214 1.2214 1.2893 1.2893 1.3298 1.3298 1.4446 1.4446 2.0316 2.0316 2.0764 2.0764 2.2009 2.2009 2.3396 2.3396 2.3965 2.3965 2.5105 2.5105 2.5656 2.5656 2.7255 2.7255 2.8105 2.8105 2.8903 2.8903 3.0043 3.0043 3.0997 3.0997 3.2821 3.2821 3.3175 3.3175 8.3353 8.3353 8.4238 8.4238 8.6068 8.6068 8.6970 8.6970 9.0308 9.0308 9.0934 9.0934 9.2941 9.2941 9.3471 9.3471 9.5475 9.5475 9.7848 9.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5363-0.3627 ( 9184 PWs) bands (ev): -17.0403 -17.0403 -16.9688 -16.9688 -16.6948 -16.6948 -16.6815 -16.6815 -15.3071 -15.3071 -15.2390 -15.2390 -14.3873 -14.3873 -14.3456 -14.3456 -14.2902 -14.2902 -14.1578 -14.1578 -13.9863 -13.9863 -13.8681 -13.8681 -7.3400 -7.3400 -7.2257 -7.2257 -7.0407 -7.0407 -6.9704 -6.9704 -4.6439 -4.6439 -4.5524 -4.5524 -3.0745 -3.0745 -2.7791 -2.7791 -2.4078 -2.4078 -2.2533 -2.2533 -2.0484 -2.0484 -1.9707 -1.9707 -1.7225 -1.7225 -1.4713 -1.4713 -1.1561 -1.1561 -1.0580 -1.0580 0.0776 0.0776 0.2992 0.2992 0.5793 0.5793 0.6914 0.6914 0.8428 0.8428 0.9889 0.9889 1.0884 1.0884 1.2463 1.2463 1.4052 1.4052 1.4828 1.4828 1.7333 1.7333 1.9138 1.9138 1.9699 1.9699 2.0348 2.0348 2.2738 2.2738 2.3625 2.3625 2.5693 2.5693 2.6820 2.6820 2.8206 2.8206 2.9282 2.9282 3.0327 3.0327 3.1399 3.1399 3.2982 3.2982 3.3540 3.3540 8.1165 8.1165 8.3067 8.3067 8.7515 8.7515 8.8838 8.8838 9.1518 9.1518 9.2406 9.2406 9.4191 9.4191 9.6014 9.6014 9.8380 9.8380 10.1803 10.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5363-0.0527 ( 9171 PWs) bands (ev): -17.0861 -17.0861 -16.8960 -16.8960 -16.7359 -16.7359 -16.6878 -16.6878 -15.3072 -15.3072 -15.0958 -15.0958 -14.4796 -14.4796 -14.3682 -14.3682 -14.3114 -14.3114 -14.2687 -14.2687 -13.9017 -13.9017 -13.8387 -13.8387 -7.3947 -7.3947 -7.1077 -7.1077 -7.0436 -7.0436 -6.9407 -6.9407 -4.8051 -4.8051 -4.5861 -4.5861 -3.0182 -3.0182 -2.8194 -2.8194 -2.3908 -2.3908 -2.3738 -2.3738 -1.9261 -1.9261 -1.8722 -1.8722 -1.7076 -1.7076 -1.5810 -1.5810 -1.0080 -1.0080 -0.8480 -0.8480 0.1095 0.1095 0.1658 0.1658 0.3806 0.3806 0.6785 0.6785 0.9069 0.9069 0.9640 0.9640 1.0620 1.0620 1.1129 1.1129 1.4262 1.4262 1.5661 1.5661 1.5913 1.5913 1.8777 1.8777 2.0418 2.0418 2.2068 2.2068 2.4396 2.4396 2.5101 2.5101 2.5943 2.5943 2.6277 2.6277 2.7232 2.7232 2.7668 2.7668 3.0685 3.0685 3.1143 3.1143 3.1944 3.1944 3.3152 3.3152 8.2127 8.2127 8.3490 8.3490 8.8257 8.8257 8.9522 8.9522 9.1540 9.1540 9.3525 9.3525 9.5290 9.5290 9.6066 9.6066 9.7999 9.7999 9.8465 9.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5363-0.6727 ( 9181 PWs) bands (ev): -17.0512 -17.0512 -16.9382 -16.9382 -16.7313 -16.7313 -16.6804 -16.6804 -15.3186 -15.3186 -15.1460 -15.1460 -14.4731 -14.4731 -14.3628 -14.3628 -14.2758 -14.2758 -14.1587 -14.1587 -13.9914 -13.9914 -13.8449 -13.8449 -7.3745 -7.3745 -7.1709 -7.1709 -7.0302 -7.0302 -6.9498 -6.9498 -4.7284 -4.7284 -4.5944 -4.5944 -2.9757 -2.9757 -2.8299 -2.8299 -2.3272 -2.3272 -2.3130 -2.3130 -2.0521 -2.0521 -1.8755 -1.8755 -1.7794 -1.7794 -1.5921 -1.5921 -1.0599 -1.0599 -0.9493 -0.9493 0.0934 0.0934 0.1912 0.1912 0.4976 0.4976 0.8224 0.8224 0.8601 0.8601 0.9099 0.9099 1.1334 1.1334 1.1673 1.1673 1.4487 1.4487 1.5633 1.5633 1.5688 1.5688 1.7814 1.7814 2.1173 2.1173 2.1821 2.1821 2.3137 2.3137 2.3444 2.3444 2.5787 2.5787 2.6894 2.6894 2.7579 2.7579 2.8254 2.8254 3.0500 3.0500 3.1272 3.1272 3.3038 3.3038 3.3380 3.3380 8.2823 8.2823 8.4153 8.4153 8.8115 8.8115 8.8791 8.8791 9.0492 9.0492 9.2964 9.2964 9.5261 9.5261 9.5841 9.5841 9.6499 9.6499 9.9834 9.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3100 ( 9207 PWs) bands (ev): -17.3513 -17.3513 -17.1690 -17.1690 -16.7930 -16.7930 -16.7018 -16.7018 -14.8853 -14.8853 -14.5347 -14.5347 -14.3595 -14.3595 -14.3268 -14.3268 -14.2981 -14.2981 -14.1229 -14.1229 -13.8749 -13.8749 -13.8532 -13.8532 -8.2447 -8.2447 -7.8973 -7.8973 -7.4654 -7.4654 -7.3662 -7.3662 -4.1259 -4.1259 -3.8609 -3.8609 -2.8396 -2.8396 -2.7399 -2.7399 -2.3613 -2.3613 -2.2134 -2.2134 -2.0248 -2.0248 -1.9379 -1.9379 -1.7458 -1.7458 -1.5654 -1.5654 -1.2849 -1.2849 -1.0961 -1.0961 -0.0908 -0.0908 0.2642 0.2642 0.4697 0.4697 0.5619 0.5619 0.8711 0.8711 0.9572 0.9572 1.2256 1.2256 1.3744 1.3744 1.4974 1.4974 1.5718 1.5718 2.1301 2.1301 2.1838 2.1838 2.2145 2.2145 2.2856 2.2856 2.4225 2.4225 2.6087 2.6087 2.6806 2.6806 2.7552 2.7552 2.8919 2.8919 3.0115 3.0115 3.0556 3.0556 3.0908 3.0908 3.2539 3.2539 3.3516 3.3516 8.0543 8.0543 8.4406 8.4406 8.5341 8.5341 8.6877 8.6877 8.9176 8.9176 9.0929 9.0929 9.2553 9.2553 9.3740 9.3740 9.5736 9.5736 9.6249 9.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2681 0.1814 ( 9193 PWs) bands (ev): -17.3159 -17.3159 -17.0625 -17.0625 -16.7251 -16.7251 -16.6495 -16.6495 -15.1697 -15.1697 -14.8137 -14.8137 -14.4060 -14.4060 -14.3525 -14.3525 -14.1442 -14.1442 -14.0702 -14.0702 -13.9531 -13.9531 -13.8772 -13.8772 -8.0513 -8.0513 -7.5868 -7.5868 -7.2758 -7.2758 -7.1927 -7.1927 -4.3531 -4.3531 -3.9668 -3.9668 -3.0094 -3.0094 -2.7346 -2.7346 -2.5137 -2.5137 -2.3438 -2.3438 -2.0738 -2.0738 -1.9848 -1.9848 -1.6069 -1.6069 -1.3582 -1.3582 -1.2532 -1.2532 -0.9662 -0.9662 -0.0686 -0.0686 0.2390 0.2390 0.3868 0.3868 0.7577 0.7577 0.9471 0.9471 1.0346 1.0346 1.1086 1.1086 1.2620 1.2620 1.4236 1.4236 1.4663 1.4663 1.9441 1.9441 2.1081 2.1081 2.1340 2.1340 2.3289 2.3289 2.4134 2.4134 2.4886 2.4886 2.6218 2.6218 2.7738 2.7738 2.8385 2.8385 2.9041 2.9041 2.9988 2.9988 3.1134 3.1134 3.2317 3.2317 3.3827 3.3827 7.9770 7.9770 8.2273 8.2273 8.4351 8.4351 8.8062 8.8062 9.0893 9.0893 9.1749 9.1749 9.3437 9.3437 9.4737 9.4737 9.7694 9.7694 9.9952 9.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2681-0.1287 ( 9172 PWs) bands (ev): -17.3276 -17.3276 -17.0522 -17.0522 -16.7162 -16.7162 -16.6518 -16.6518 -15.1966 -15.1966 -14.7593 -14.7593 -14.4156 -14.4156 -14.4026 -14.4026 -14.1275 -14.1275 -14.0590 -14.0590 -13.9582 -13.9582 -13.8735 -13.8735 -8.0769 -8.0769 -7.5883 -7.5883 -7.2637 -7.2637 -7.1543 -7.1543 -4.4187 -4.4187 -3.9847 -3.9847 -2.8652 -2.8652 -2.6879 -2.6879 -2.5048 -2.5048 -2.4511 -2.4511 -2.1614 -2.1614 -2.0156 -2.0156 -1.5497 -1.5497 -1.3671 -1.3671 -1.2202 -1.2202 -0.9440 -0.9440 -0.1574 -0.1574 0.3654 0.3654 0.4489 0.4489 0.6838 0.6838 0.8297 0.8297 1.1230 1.1230 1.2032 1.2032 1.2656 1.2656 1.3819 1.3819 1.4349 1.4349 1.9463 1.9463 2.0144 2.0144 2.1065 2.1065 2.2659 2.2659 2.4316 2.4316 2.5546 2.5546 2.6658 2.6658 2.7507 2.7507 2.8722 2.8722 2.9039 2.9039 3.0499 3.0499 3.0882 3.0882 3.2027 3.2027 3.3889 3.3889 8.0525 8.0525 8.3710 8.3710 8.5525 8.5525 8.6777 8.6777 9.0526 9.0526 9.1936 9.1936 9.3942 9.3942 9.4840 9.4840 9.5760 9.5760 9.7004 9.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2681 0.4914 ( 9196 PWs) bands (ev): -17.1867 -17.1867 -17.1598 -17.1598 -16.7349 -16.7349 -16.7304 -16.7304 -14.9604 -14.9604 -14.9015 -14.9015 -14.3979 -14.3979 -14.3479 -14.3479 -14.1361 -14.1361 -14.0931 -14.0931 -13.9516 -13.9516 -13.9500 -13.9500 -7.8203 -7.8203 -7.7655 -7.7655 -7.2880 -7.2880 -7.2346 -7.2346 -4.2423 -4.2423 -4.1801 -4.1801 -2.8340 -2.8340 -2.6441 -2.6441 -2.4331 -2.4331 -2.2867 -2.2867 -2.1457 -2.1457 -2.1033 -2.1033 -1.5047 -1.5047 -1.4478 -1.4478 -1.3015 -1.3015 -1.2037 -1.2037 0.0719 0.0719 0.2365 0.2365 0.4025 0.4025 0.7987 0.7987 0.8469 0.8469 1.0806 1.0806 1.2214 1.2214 1.2893 1.2893 1.3298 1.3298 1.4446 1.4446 2.0316 2.0316 2.0764 2.0764 2.2009 2.2009 2.3396 2.3396 2.3965 2.3965 2.5104 2.5104 2.5656 2.5656 2.7255 2.7255 2.8105 2.8105 2.8903 2.8903 3.0043 3.0043 3.0997 3.0997 3.2821 3.2821 3.3175 3.3175 8.3353 8.3353 8.4238 8.4238 8.6068 8.6068 8.6970 8.6970 9.0308 9.0308 9.0933 9.0933 9.2941 9.2941 9.3471 9.3471 9.5475 9.5475 9.7848 9.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5363 0.3627 ( 9184 PWs) bands (ev): -17.0403 -17.0403 -16.9688 -16.9688 -16.6948 -16.6948 -16.6815 -16.6815 -15.3071 -15.3071 -15.2390 -15.2390 -14.3873 -14.3873 -14.3456 -14.3456 -14.2901 -14.2901 -14.1579 -14.1579 -13.9863 -13.9863 -13.8681 -13.8681 -7.3400 -7.3400 -7.2257 -7.2257 -7.0407 -7.0407 -6.9704 -6.9704 -4.6439 -4.6439 -4.5524 -4.5524 -3.0745 -3.0745 -2.7791 -2.7791 -2.4078 -2.4078 -2.2533 -2.2533 -2.0484 -2.0484 -1.9707 -1.9707 -1.7225 -1.7225 -1.4713 -1.4713 -1.1561 -1.1561 -1.0581 -1.0581 0.0776 0.0776 0.2992 0.2992 0.5793 0.5793 0.6914 0.6914 0.8428 0.8428 0.9889 0.9889 1.0884 1.0884 1.2463 1.2463 1.4052 1.4052 1.4828 1.4828 1.7333 1.7333 1.9137 1.9137 1.9699 1.9699 2.0348 2.0348 2.2738 2.2738 2.3625 2.3625 2.5693 2.5693 2.6820 2.6820 2.8206 2.8206 2.9281 2.9281 3.0327 3.0327 3.1399 3.1399 3.2982 3.2982 3.3540 3.3540 8.1165 8.1165 8.3067 8.3067 8.7515 8.7515 8.8838 8.8838 9.1518 9.1518 9.2406 9.2406 9.4191 9.4191 9.6014 9.6014 9.8380 9.8380 10.1803 10.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5363 0.0527 ( 9171 PWs) bands (ev): -17.0861 -17.0861 -16.8960 -16.8960 -16.7359 -16.7359 -16.6878 -16.6878 -15.3072 -15.3072 -15.0958 -15.0958 -14.4795 -14.4795 -14.3682 -14.3682 -14.3114 -14.3114 -14.2687 -14.2687 -13.9017 -13.9017 -13.8387 -13.8387 -7.3947 -7.3947 -7.1077 -7.1077 -7.0436 -7.0436 -6.9407 -6.9407 -4.8051 -4.8051 -4.5861 -4.5861 -3.0182 -3.0182 -2.8193 -2.8193 -2.3908 -2.3908 -2.3738 -2.3738 -1.9261 -1.9261 -1.8722 -1.8722 -1.7076 -1.7076 -1.5810 -1.5810 -1.0080 -1.0080 -0.8480 -0.8480 0.1095 0.1095 0.1658 0.1658 0.3806 0.3806 0.6785 0.6785 0.9069 0.9069 0.9640 0.9640 1.0620 1.0620 1.1129 1.1129 1.4262 1.4262 1.5661 1.5661 1.5914 1.5914 1.8777 1.8777 2.0418 2.0418 2.2068 2.2068 2.4396 2.4396 2.5102 2.5102 2.5943 2.5943 2.6277 2.6277 2.7232 2.7232 2.7669 2.7669 3.0685 3.0685 3.1143 3.1143 3.1944 3.1944 3.3152 3.3152 8.2127 8.2127 8.3490 8.3490 8.8257 8.8257 8.9522 8.9522 9.1540 9.1540 9.3525 9.3525 9.5290 9.5290 9.6066 9.6066 9.7999 9.7999 9.8465 9.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5363 0.6727 ( 9181 PWs) bands (ev): -17.0512 -17.0512 -16.9382 -16.9382 -16.7313 -16.7313 -16.6804 -16.6804 -15.3187 -15.3187 -15.1460 -15.1460 -14.4731 -14.4731 -14.3628 -14.3628 -14.2759 -14.2759 -14.1587 -14.1587 -13.9914 -13.9914 -13.8449 -13.8449 -7.3745 -7.3745 -7.1709 -7.1709 -7.0302 -7.0302 -6.9498 -6.9498 -4.7284 -4.7284 -4.5944 -4.5944 -2.9757 -2.9757 -2.8299 -2.8299 -2.3272 -2.3272 -2.3130 -2.3130 -2.0521 -2.0521 -1.8756 -1.8756 -1.7794 -1.7794 -1.5921 -1.5921 -1.0599 -1.0599 -0.9493 -0.9493 0.0934 0.0934 0.1912 0.1912 0.4976 0.4976 0.8224 0.8224 0.8601 0.8601 0.9099 0.9099 1.1334 1.1334 1.1673 1.1673 1.4487 1.4487 1.5633 1.5633 1.5689 1.5689 1.7814 1.7814 2.1173 2.1173 2.1821 2.1821 2.3137 2.3137 2.3444 2.3444 2.5787 2.5787 2.6894 2.6894 2.7579 2.7579 2.8254 2.8254 3.0500 3.0500 3.1272 3.1272 3.3038 3.3038 3.3380 3.3380 8.2823 8.2823 8.4153 8.4153 8.8115 8.8115 8.8791 8.8791 9.0492 9.0492 9.2964 9.2964 9.5261 9.5261 9.5841 9.5841 9.6499 9.6499 9.9834 9.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8244 ev ! total energy = -495.20195657 Ry Harris-Foulkes estimate = -495.20195658 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.73093786 Ry hartree contribution = 167.81520367 Ry xc contribution = -129.02146863 Ry ewald contribution = -311.26475375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file GexSeO3x2.save init_run : 6.13s CPU 6.29s WALL ( 1 calls) electrons : 323.24s CPU 325.90s WALL ( 1 calls) Called by init_run: wfcinit : 5.83s CPU 5.90s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 283.45s CPU 285.66s WALL ( 17 calls) sum_band : 38.91s CPU 39.32s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.17s CPU 0.18s WALL ( 18 calls) newd : 0.40s CPU 0.41s WALL ( 18 calls) mix_rho : 0.14s CPU 0.15s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.27s WALL ( 805 calls) cegterg : 281.36s CPU 283.39s WALL ( 391 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.86s WALL ( 391 calls) addusdens : 0.32s CPU 0.32s WALL ( 17 calls) Called by *egterg: h_psi : 193.91s CPU 195.76s WALL ( 1462 calls) s_psi : 4.66s CPU 4.68s WALL ( 1462 calls) g_psi : 0.07s CPU 0.13s WALL ( 1048 calls) cdiaghg : 66.68s CPU 66.80s WALL ( 1439 calls) cegterg:over : 9.63s CPU 9.65s WALL ( 1048 calls) cegterg:upda : 4.75s CPU 4.78s WALL ( 1048 calls) cegterg:last : 1.99s CPU 2.03s WALL ( 391 calls) cdiaghg:chol : 2.45s CPU 2.47s WALL ( 1439 calls) cdiaghg:inve : 1.85s CPU 1.85s WALL ( 1439 calls) cdiaghg:para : 5.71s CPU 5.63s WALL ( 2878 calls) Called by h_psi: h_psi:vloc : 180.34s CPU 182.22s WALL ( 1462 calls) h_psi:vnl : 13.24s CPU 13.26s WALL ( 1462 calls) add_vuspsi : 5.41s CPU 5.32s WALL ( 1462 calls) General routines calbec : 10.79s CPU 10.88s WALL ( 1853 calls) fft : 0.55s CPU 0.52s WALL ( 542 calls) ffts : 0.08s CPU 0.09s WALL ( 140 calls) fftw : 208.03s CPU 210.41s WALL ( 617468 calls) interpolate : 0.24s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 153.38s CPU 155.07s WALL ( 618150 calls) PWSCF : 5m39.92s CPU 5m44.34s WALL This run was terminated on: 22:55:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=