Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:37:42 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 36 10 6962 3648 554 Max 57 37 11 6975 3689 567 Sum 2025 1313 373 250849 131975 20141 bravais-lattice index = 14 lattice parameter (alat) = 9.5998 a.u. unit-cell volume = 3237.4519 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 9.599808 celldm(2)= 1.000000 celldm(3)= 3.659449 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 3.659449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.273265 ) PseudoPot. # 1 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8297244 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9148622 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9148622 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8297244 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9148622 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9148622 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.0910884), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.0910884), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0910884), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.0910884), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.0910884), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.0910884), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 250849 G-vectors FFT dimensions: ( 54, 54, 192) Smooth grid: 131975 G-vectors FFT dimensions: ( 45, 45, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.05 Mb ( 942, 212) NL pseudopotentials 5.86 Mb ( 471, 816) Each V/rho on FFT grid 0.27 Mb ( 17496) Each G-vector array 0.05 Mb ( 6966) G-vector shells 0.02 Mb ( 3100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.19 Mb ( 942, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 2.14 Mb ( 17496, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 175.97011, renormalised to 176.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 5.2 total cpu time spent up to now is 67.2 secs total energy = -1411.69327531 Ry Harris-Foulkes estimate = -1411.87228176 Ry estimated scf accuracy < 0.50573178 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs total energy = -1411.72228806 Ry Harris-Foulkes estimate = -1411.78854502 Ry estimated scf accuracy < 0.10542641 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 6.5 total cpu time spent up to now is 134.0 secs total energy = -1411.74830690 Ry Harris-Foulkes estimate = -1411.78121905 Ry estimated scf accuracy < 0.06620008 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 158.5 secs total energy = -1411.76272914 Ry Harris-Foulkes estimate = -1411.76429297 Ry estimated scf accuracy < 0.00296703 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 5.2 total cpu time spent up to now is 196.1 secs total energy = -1411.76366940 Ry Harris-Foulkes estimate = -1411.76375625 Ry estimated scf accuracy < 0.00018538 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 220.1 secs total energy = -1411.76371312 Ry Harris-Foulkes estimate = -1411.76371619 Ry estimated scf accuracy < 0.00000917 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 246.6 secs total energy = -1411.76371620 Ry Harris-Foulkes estimate = -1411.76371653 Ry estimated scf accuracy < 0.00000128 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.3 total cpu time spent up to now is 273.0 secs total energy = -1411.76371658 Ry Harris-Foulkes estimate = -1411.76371660 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-11, avg # of iterations = 2.3 total cpu time spent up to now is 297.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16567 PWs) bands (ev): -7.3161 -7.3161 -7.1621 -7.1621 -7.1621 -7.1621 -6.9765 -6.9765 -4.6843 -4.6843 -4.4356 -4.4356 -4.4351 -4.4351 -4.2423 -4.2423 -4.0409 -4.0409 -3.9720 -3.9720 -3.9720 -3.9720 -3.8856 -3.8856 -1.5304 -1.5304 -1.4284 -1.4284 -1.4276 -1.4276 -1.3327 -1.3327 -0.5908 -0.5908 -0.5799 -0.5799 -0.5512 -0.5512 -0.5341 -0.5341 -0.5266 -0.5266 -0.4987 -0.4987 -0.4722 -0.4722 -0.4675 -0.4675 -0.4301 -0.4301 -0.3873 -0.3873 -0.3850 -0.3850 -0.3583 -0.3583 -0.3234 -0.3234 -0.3060 -0.3060 -0.2869 -0.2869 -0.2635 -0.2635 -0.2358 -0.2358 -0.2072 -0.2072 -0.1965 -0.1965 -0.1927 -0.1927 -0.1718 -0.1718 -0.1439 -0.1439 -0.1210 -0.1210 -0.1199 -0.1199 -0.1145 -0.1145 -0.0976 -0.0976 -0.0714 -0.0714 -0.0676 -0.0676 -0.0494 -0.0494 -0.0124 -0.0124 0.0030 0.0030 0.0569 0.0569 0.0645 0.0645 0.0904 0.0904 0.0928 0.0928 0.1178 0.1178 0.3187 0.3187 0.4004 0.4004 0.4291 0.4291 0.8708 0.8708 0.9494 0.9494 0.9543 0.9543 0.9598 0.9598 1.0874 1.0874 1.5139 1.5139 1.7389 1.7389 1.8812 1.8812 1.8814 1.8814 1.9450 1.9450 2.1510 2.1510 2.1631 2.1631 2.8870 2.8870 3.3881 3.3881 3.5489 3.5489 3.7323 3.7323 3.7343 3.7343 3.8849 3.8849 4.0807 4.0807 4.1039 4.1039 4.1058 4.1058 4.3014 4.3014 4.5966 4.5966 4.6140 4.6140 4.6176 4.6176 4.7462 4.7462 5.0118 5.0118 5.0179 5.0179 5.4905 5.4905 5.4946 5.4946 5.5800 5.5800 5.6764 5.6764 6.1203 6.1203 7.7375 7.7375 7.8446 7.8446 8.1370 8.1370 8.1449 8.1449 8.3352 8.3352 8.3456 8.3456 8.3557 8.3557 8.5582 8.5582 8.5723 8.5723 9.0689 9.0689 9.0728 9.0728 9.2942 9.2942 9.3629 9.3629 9.6468 9.6468 9.7795 9.7795 9.7807 9.7807 10.0977 10.0977 10.1007 10.1007 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0911 ( 16515 PWs) bands (ev): -7.2969 -7.2969 -7.2423 -7.2422 -7.0743 -7.0743 -7.0039 -7.0038 -4.6475 -4.6473 -4.5526 -4.5522 -4.3324 -4.3318 -4.2652 -4.2649 -4.0323 -4.0323 -4.0081 -4.0080 -3.9316 -3.9316 -3.8985 -3.8985 -1.5172 -1.5156 -1.4796 -1.4777 -1.3795 -1.3788 -1.3454 -1.3443 -0.5944 -0.5908 -0.5807 -0.5661 -0.5630 -0.5450 -0.5416 -0.5344 -0.5291 -0.5171 -0.5058 -0.4834 -0.4800 -0.4711 -0.4702 -0.4687 -0.4295 -0.4116 -0.4091 -0.3855 -0.3825 -0.3743 -0.3715 -0.3649 -0.3402 -0.3266 -0.2897 -0.2819 -0.2796 -0.2789 -0.2678 -0.2504 -0.2470 -0.2309 -0.2283 -0.2252 -0.2166 -0.2126 -0.1802 -0.1772 -0.1662 -0.1603 -0.1495 -0.1428 -0.1365 -0.1294 -0.1273 -0.1257 -0.1054 -0.1021 -0.0964 -0.0797 -0.0766 -0.0757 -0.0728 -0.0714 -0.0542 -0.0412 -0.0363 -0.0225 0.0207 0.0409 0.0418 0.0648 0.0729 0.0757 0.0772 0.0806 0.0976 0.1019 0.1021 0.1123 0.3107 0.3234 0.3318 0.3567 0.5810 0.6000 0.8330 0.8424 0.8792 0.8823 0.9073 0.9127 0.9920 0.9956 1.0266 1.0310 1.6499 1.6632 1.7677 1.7686 1.8112 1.8123 1.9027 1.9155 1.9228 1.9232 1.9406 1.9410 2.4303 2.4408 2.7158 2.7238 3.5248 3.5285 3.6775 3.6794 3.6857 3.6864 3.7636 3.7669 3.8630 3.8634 4.0159 4.0179 4.0580 4.0587 4.0601 4.0620 4.2958 4.2984 4.3572 4.3607 4.6620 4.6625 4.7353 4.7387 4.7499 4.7527 4.7958 4.7981 5.3746 5.3817 5.4967 5.4990 5.5525 5.5536 5.5962 5.5993 5.6447 5.6504 5.9665 5.9675 7.7914 7.7946 7.9343 7.9365 7.9456 7.9475 8.1453 8.1588 8.3366 8.3495 8.3622 8.3646 8.3692 8.3816 8.5014 8.5029 8.7320 8.7404 9.0150 9.0192 9.0237 9.0330 9.1671 9.1790 9.3634 9.3640 9.5467 9.5471 9.8607 9.8689 9.9574 9.9577 10.1439 10.1475 10.2484 10.2707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 16510 PWs) bands (ev): -7.1218 -7.1218 -7.0327 -7.0325 -6.9191 -6.9185 -6.8075 -6.8071 -5.2801 -5.2782 -5.2762 -5.2743 -4.4332 -4.4330 -4.3843 -4.3841 -4.2985 -4.2978 -4.2829 -4.2823 -3.2384 -3.2356 -3.2075 -3.2044 -1.7094 -1.7000 -1.6811 -1.6759 -1.3784 -1.3717 -1.3498 -1.3409 -0.5774 -0.5701 -0.5646 -0.5563 -0.5403 -0.5315 -0.5306 -0.5137 -0.5134 -0.5095 -0.5044 -0.4855 -0.4765 -0.4754 -0.4619 -0.4525 -0.4478 -0.4444 -0.4369 -0.4230 -0.4039 -0.3870 -0.3759 -0.3744 -0.3589 -0.3446 -0.3278 -0.2911 -0.2753 -0.2741 -0.2444 -0.2388 -0.2330 -0.2309 -0.2149 -0.2134 -0.2032 -0.1972 -0.1800 -0.1716 -0.1641 -0.1611 -0.1561 -0.1500 -0.1397 -0.1225 -0.1225 -0.1177 -0.1007 -0.0941 -0.0919 -0.0874 -0.0781 -0.0765 -0.0659 -0.0622 -0.0559 -0.0425 -0.0367 -0.0290 -0.0134 -0.0019 0.0016 0.0101 0.0149 0.0281 0.0445 0.0471 0.0769 0.0937 0.1045 0.1141 0.2453 0.2691 0.3028 0.3169 0.4836 0.4869 0.8051 0.8273 1.0117 1.0155 1.0548 1.0570 1.0717 1.0804 1.1487 1.1577 1.6536 1.6578 1.6642 1.6649 1.7891 1.7987 1.9066 1.9147 1.9667 1.9669 2.3671 2.3703 2.4783 2.4837 2.9818 2.9873 3.1740 3.1766 3.2158 3.2199 3.4306 3.4306 3.5286 3.5306 3.6473 3.6527 3.7065 3.7073 3.9166 3.9211 3.9620 3.9694 4.1826 4.1840 4.2846 4.2856 4.3847 4.3858 4.7092 4.7096 4.7904 4.7914 4.8958 4.8973 5.1055 5.1133 5.5421 5.5466 5.5623 5.5664 5.8391 5.8421 5.8601 5.8655 6.0494 6.0592 8.0363 8.0404 8.1576 8.1682 8.2716 8.2768 8.2855 8.2902 8.5745 8.5812 8.8628 8.8670 9.0964 9.1041 9.2527 9.2598 9.2728 9.2732 9.3075 9.3110 9.4579 9.4621 9.5579 9.5589 9.5752 9.5805 9.7272 9.7321 9.9997 10.0022 10.0843 10.0928 10.1883 10.1886 10.2609 10.2660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.0911 ( 16530 PWs) bands (ev): -7.1062 -7.1062 -7.0653 -7.0653 -6.8808 -6.8803 -6.8288 -6.8284 -5.2791 -5.2772 -5.2772 -5.2752 -4.4211 -4.4209 -4.3966 -4.3963 -4.2947 -4.2941 -4.2867 -4.2861 -3.2306 -3.2277 -3.2152 -3.2121 -1.7030 -1.6947 -1.6885 -1.6822 -1.3711 -1.3644 -1.3554 -1.3477 -0.5760 -0.5725 -0.5627 -0.5583 -0.5391 -0.5342 -0.5271 -0.5195 -0.5117 -0.5067 -0.4999 -0.4884 -0.4785 -0.4758 -0.4578 -0.4523 -0.4495 -0.4459 -0.4310 -0.4200 -0.4060 -0.3968 -0.3820 -0.3721 -0.3568 -0.3513 -0.3091 -0.2872 -0.2844 -0.2724 -0.2532 -0.2423 -0.2258 -0.2215 -0.2144 -0.2114 -0.2049 -0.2025 -0.1824 -0.1750 -0.1617 -0.1605 -0.1566 -0.1507 -0.1372 -0.1264 -0.1216 -0.1189 -0.1007 -0.0969 -0.0922 -0.0901 -0.0823 -0.0744 -0.0647 -0.0574 -0.0562 -0.0462 -0.0351 -0.0276 -0.0214 -0.0107 0.0027 0.0064 0.0247 0.0290 0.0441 0.0489 0.0815 0.0904 0.1050 0.1096 0.2478 0.2602 0.2988 0.3028 0.5714 0.5789 0.7289 0.7463 1.0159 1.0223 1.0306 1.0405 1.0961 1.1034 1.1310 1.1371 1.6524 1.6596 1.6609 1.6680 1.8215 1.8298 1.8893 1.8975 2.0156 2.0210 2.1806 2.1839 2.6896 2.6948 2.8841 2.8894 3.2451 3.2496 3.3144 3.3168 3.3681 3.3713 3.4882 3.4937 3.6463 3.6508 3.6752 3.6778 3.8789 3.8802 3.9639 3.9657 4.1913 4.1944 4.2489 4.2533 4.4424 4.4460 4.6146 4.6194 4.8233 4.8243 4.8742 4.8761 5.2265 5.2348 5.4154 5.4215 5.6796 5.6839 5.7935 5.7962 5.9147 5.9226 6.0061 6.0155 8.0715 8.0770 8.1279 8.1363 8.2606 8.2637 8.4189 8.4222 8.4867 8.4921 8.7720 8.7816 9.0811 9.0870 9.1350 9.1435 9.2870 9.2928 9.4310 9.4379 9.4607 9.4691 9.5408 9.5501 9.6211 9.6309 9.7598 9.7659 9.9051 9.9097 9.9573 9.9636 10.1970 10.2117 10.3697 10.3910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 16460 PWs) bands (ev): -6.8804 -6.8804 -6.8804 -6.8804 -6.2350 -6.2350 -6.2345 -6.2345 -6.2337 -6.2337 -6.2332 -6.2332 -4.6187 -4.6187 -4.6187 -4.6187 -4.3466 -4.3466 -4.3466 -4.3466 -2.3757 -2.3757 -2.3706 -2.3706 -2.3640 -2.3640 -2.3593 -2.3593 -1.3334 -1.3334 -1.3333 -1.3333 -0.5545 -0.5545 -0.5399 -0.5399 -0.5282 -0.5282 -0.4997 -0.4997 -0.4952 -0.4952 -0.4755 -0.4755 -0.4736 -0.4736 -0.4523 -0.4523 -0.4508 -0.4508 -0.4372 -0.4372 -0.4364 -0.4364 -0.4089 -0.4089 -0.3633 -0.3633 -0.3377 -0.3377 -0.3017 -0.3017 -0.3001 -0.3001 -0.2099 -0.2099 -0.2006 -0.2006 -0.1954 -0.1954 -0.1735 -0.1735 -0.1402 -0.1402 -0.1247 -0.1247 -0.1190 -0.1190 -0.1089 -0.1089 -0.1059 -0.1059 -0.0911 -0.0911 -0.0882 -0.0882 -0.0644 -0.0644 -0.0577 -0.0577 -0.0424 -0.0424 -0.0198 -0.0198 -0.0126 -0.0126 0.0139 0.0139 0.0140 0.0140 0.1151 0.1151 0.1265 0.1265 0.1428 0.1428 0.1566 0.1566 0.7061 0.7061 0.7144 0.7144 1.0573 1.0573 1.0641 1.0641 1.3087 1.3087 1.3160 1.3160 1.6612 1.6612 1.6643 1.6643 2.0292 2.0292 2.0313 2.0313 2.2252 2.2252 2.2318 2.2318 2.6653 2.6653 2.6696 2.6696 2.7228 2.7228 2.7314 2.7314 3.0121 3.0121 3.0138 3.0138 3.4200 3.4200 3.4245 3.4245 3.9435 3.9435 3.9483 3.9483 4.4754 4.4754 4.4788 4.4788 4.7802 4.7802 4.7823 4.7823 4.8369 4.8369 4.8401 4.8401 5.2734 5.2734 5.2787 5.2787 5.5323 5.5323 5.5370 5.5370 6.0130 6.0130 6.0142 6.0142 8.5429 8.5429 8.5435 8.5435 8.7605 8.7605 8.7666 8.7666 8.9992 8.9992 8.9995 8.9995 9.1952 9.1952 9.1985 9.1985 9.6480 9.6480 9.6539 9.6539 9.6937 9.6937 9.6967 9.6967 10.1287 10.1287 10.1348 10.1348 10.5198 10.5198 10.5229 10.5229 10.5863 10.5864 10.5874 10.5874 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0911 ( 16476 PWs) bands (ev): -6.8804 -6.8804 -6.8804 -6.8804 -6.2411 -6.2411 -6.2410 -6.2410 -6.2271 -6.2271 -6.2271 -6.2271 -4.6198 -4.6198 -4.6198 -4.6198 -4.3454 -4.3454 -4.3454 -4.3454 -2.3887 -2.3887 -2.3880 -2.3880 -2.3470 -2.3470 -2.3465 -2.3465 -1.3334 -1.3334 -1.3334 -1.3334 -0.5523 -0.5523 -0.5461 -0.5461 -0.5202 -0.5202 -0.5089 -0.5089 -0.4866 -0.4866 -0.4794 -0.4794 -0.4676 -0.4676 -0.4582 -0.4582 -0.4478 -0.4478 -0.4455 -0.4455 -0.4279 -0.4279 -0.4153 -0.4153 -0.3556 -0.3556 -0.3428 -0.3428 -0.3012 -0.3012 -0.2995 -0.2995 -0.2101 -0.2101 -0.2070 -0.2070 -0.1859 -0.1859 -0.1767 -0.1767 -0.1376 -0.1376 -0.1310 -0.1310 -0.1127 -0.1127 -0.1113 -0.1113 -0.1087 -0.1087 -0.0975 -0.0975 -0.0824 -0.0824 -0.0731 -0.0731 -0.0469 -0.0469 -0.0348 -0.0348 -0.0261 -0.0261 -0.0150 -0.0150 0.0177 0.0177 0.0219 0.0219 0.0999 0.0999 0.1057 0.1057 0.1611 0.1611 0.1665 0.1665 0.7094 0.7094 0.7136 0.7136 1.0573 1.0573 1.0609 1.0609 1.3104 1.3104 1.3141 1.3141 1.6509 1.6509 1.6524 1.6524 2.0213 2.0213 2.0234 2.0234 2.2782 2.2782 2.2823 2.2823 2.6221 2.6221 2.6247 2.6247 2.7770 2.7770 2.7853 2.7853 2.9008 2.9008 2.9050 2.9050 3.5480 3.5480 3.5493 3.5493 3.9005 3.9005 3.9037 3.9037 4.4298 4.4298 4.4320 4.4320 4.7664 4.7664 4.7681 4.7681 4.8676 4.8676 4.8693 4.8693 5.2366 5.2366 5.2394 5.2394 5.6791 5.6791 5.6854 5.6854 5.9112 5.9112 5.9150 5.9150 8.5809 8.5809 8.5819 8.5819 8.7389 8.7389 8.7418 8.7418 8.9302 8.9302 8.9317 8.9317 9.2844 9.2844 9.2877 9.2877 9.6519 9.6519 9.6601 9.6601 9.6836 9.6836 9.6925 9.6925 10.0139 10.0139 10.0191 10.0191 10.5763 10.5764 10.5813 10.5813 10.6018 10.6018 10.6080 10.6080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 16470 PWs) bands (ev): -6.9186 -6.9183 -6.8124 -6.8120 -6.7894 -6.7892 -6.6684 -6.6681 -5.3544 -5.3532 -5.2667 -5.2656 -5.2634 -5.2623 -5.1655 -5.1643 -3.6238 -3.6224 -3.6200 -3.6181 -3.3459 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4.4395 4.5375 4.5428 4.5749 4.5808 4.8262 4.8342 4.9723 4.9744 5.1415 5.1489 5.2002 5.2034 5.3190 5.3289 5.6515 5.6596 5.6641 5.6790 5.8350 5.8420 6.1392 6.1570 8.1503 8.1512 8.3067 8.3067 8.5577 8.5609 8.6046 8.6092 8.8053 8.8065 8.9239 8.9296 9.1164 9.1219 9.2378 9.2394 9.3564 9.3649 9.4197 9.4205 9.4861 9.4866 9.5667 9.5696 9.6741 9.6854 10.0372 10.0381 10.1206 10.1233 10.2291 10.2305 10.4215 10.4218 10.5512 10.5541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.0911 ( 16478 PWs) bands (ev): -6.9037 -6.9034 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2.4012 2.6976 2.7027 2.7931 2.7962 3.0014 3.0058 3.1540 3.1583 3.3439 3.3491 3.4432 3.4448 3.6329 3.6414 3.8137 3.8231 4.2814 4.2847 4.3321 4.3337 4.3845 4.3880 4.4635 4.4691 4.7009 4.7068 4.8099 4.8120 5.0326 5.0399 5.1061 5.1137 5.3118 5.3150 5.4152 5.4246 5.4725 5.4771 5.6914 5.6931 5.8838 5.8989 6.0659 6.0828 8.1754 8.1764 8.2436 8.2447 8.6435 8.6466 8.6993 8.7045 8.7574 8.7636 8.9352 8.9431 8.9985 9.0020 9.0930 9.0963 9.3654 9.3779 9.4650 9.4777 9.5601 9.5615 9.6492 9.6561 9.7418 9.7494 9.9477 9.9527 10.0627 10.0774 10.2127 10.2249 10.3684 10.3706 10.6048 10.6071 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 16482 PWs) bands (ev): -6.6655 -6.6655 -6.6650 -6.6650 -6.1612 -6.1612 -6.1608 -6.1608 -6.1514 -6.1514 -6.1510 -6.1510 -5.2710 -5.2710 -5.2694 -5.2694 -3.7123 -3.7123 -3.7114 -3.7114 -2.5661 -2.5661 -2.5637 -2.5637 -2.4852 -2.4852 -2.4824 -2.4824 -1.7221 -1.7221 -1.7151 -1.7151 -0.5700 -0.5700 -0.5550 -0.5550 -0.5208 -0.5208 -0.4981 -0.4981 -0.4823 -0.4823 -0.4789 -0.4789 -0.4669 -0.4669 -0.4570 -0.4570 -0.4356 -0.4356 -0.4330 -0.4330 -0.4108 -0.4108 -0.3923 -0.3923 -0.3499 -0.3499 -0.3265 -0.3265 -0.3052 -0.3052 -0.2901 -0.2901 -0.2384 -0.2384 -0.2072 -0.2072 -0.1876 -0.1876 -0.1703 -0.1703 -0.1557 -0.1557 -0.1445 -0.1445 -0.1335 -0.1335 -0.1086 -0.1086 -0.0980 -0.0980 -0.0807 -0.0807 -0.0687 -0.0687 -0.0521 -0.0521 -0.0431 -0.0431 -0.0312 -0.0312 -0.0196 -0.0196 -0.0092 -0.0092 0.0180 0.0180 0.0319 0.0319 0.0567 0.0567 0.0607 0.0607 0.0925 0.0925 0.1172 0.1172 0.2773 0.2773 0.3205 0.3205 0.6356 0.6356 0.6459 0.6459 0.9727 0.9727 0.9765 0.9765 1.4777 1.4777 1.4859 1.4859 1.9496 1.9496 1.9589 1.9589 2.3005 2.3005 2.3073 2.3073 2.9474 2.9474 2.9515 2.9515 3.1063 3.1063 3.1088 3.1088 3.5409 3.5409 3.5475 3.5475 3.9770 3.9770 3.9813 3.9813 4.1758 4.1758 4.1806 4.1806 4.4794 4.4794 4.4878 4.4878 4.8071 4.8071 4.8081 4.8081 5.1145 5.1145 5.1224 5.1224 5.4462 5.4462 5.4574 5.4574 5.7381 5.7381 5.7413 5.7413 5.9315 5.9315 5.9424 5.9424 8.8280 8.8280 8.8326 8.8326 9.0365 9.0365 9.0424 9.0424 9.2957 9.2957 9.3042 9.3042 9.4732 9.4732 9.4837 9.4837 9.7468 9.7468 9.7499 9.7499 9.8337 9.8337 9.8367 9.8367 10.1331 10.1331 10.1434 10.1434 10.3434 10.3434 10.3474 10.3474 10.4254 10.4254 10.4384 10.4384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0911 ( 16494 PWs) bands (ev): -6.6655 -6.6655 -6.6649 -6.6649 -6.1637 -6.1637 -6.1635 -6.1635 -6.1486 -6.1486 -6.1485 -6.1485 -5.2710 -5.2710 -5.2695 -5.2695 -3.7122 -3.7122 -3.7113 -3.7113 -2.5657 -2.5657 -2.5636 -2.5636 -2.4854 -2.4854 -2.4829 -2.4829 -1.7221 -1.7221 -1.7152 -1.7152 -0.5691 -0.5691 -0.5532 -0.5532 -0.5246 -0.5246 -0.4989 -0.4989 -0.4829 -0.4829 -0.4777 -0.4777 -0.4649 -0.4649 -0.4593 -0.4593 -0.4345 -0.4345 -0.4309 -0.4309 -0.4182 -0.4182 -0.3874 -0.3874 -0.3443 -0.3443 -0.3310 -0.3310 -0.3022 -0.3022 -0.2945 -0.2945 -0.2383 -0.2383 -0.2082 -0.2082 -0.1856 -0.1856 -0.1707 -0.1707 -0.1558 -0.1558 -0.1447 -0.1447 -0.1285 -0.1285 -0.1146 -0.1146 -0.0947 -0.0947 -0.0809 -0.0809 -0.0686 -0.0686 -0.0570 -0.0570 -0.0406 -0.0406 -0.0286 -0.0286 -0.0195 -0.0195 -0.0113 -0.0113 0.0203 0.0203 0.0324 0.0324 0.0505 0.0505 0.0641 0.0641 0.0976 0.0976 0.1131 0.1131 0.2781 0.2781 0.3188 0.3188 0.6485 0.6485 0.6552 0.6552 0.9325 0.9325 0.9354 0.9354 1.5878 1.5878 1.5956 1.5956 1.8185 1.8185 1.8267 1.8267 2.4391 2.4391 2.4438 2.4438 2.7427 2.7427 2.7458 2.7458 3.2081 3.2081 3.2100 3.2100 3.5475 3.5475 3.5543 3.5543 4.0315 4.0315 4.0359 4.0359 4.1390 4.1390 4.1440 4.1440 4.5505 4.5505 4.5582 4.5582 4.7369 4.7369 4.7421 4.7421 5.1438 5.1438 5.1485 5.1485 5.3466 5.3466 5.3537 5.3537 5.7963 5.7963 5.7999 5.7999 5.9342 5.9342 5.9428 5.9428 8.8789 8.8789 8.8824 8.8824 9.0436 9.0436 9.0479 9.0479 9.2872 9.2872 9.2933 9.2933 9.4472 9.4472 9.4540 9.4540 9.6926 9.6926 9.6968 9.6968 9.8927 9.8927 9.8962 9.8962 10.0801 10.0801 10.0852 10.0852 10.3574 10.3574 10.3607 10.3607 10.4182 10.4182 10.4239 10.4239 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.5000 0.0000 ( 16516 PWs) bands (ev): -6.1355 -6.1355 -6.1355 -6.1355 -6.1171 -6.1171 -6.1171 -6.1171 -6.0206 -6.0206 -6.0206 -6.0206 -6.0015 -6.0015 -6.0015 -6.0015 -2.9647 -2.9647 -2.9647 -2.9647 -2.8910 -2.8910 -2.8910 -2.8910 -2.5407 -2.5407 -2.5407 -2.5407 -2.4539 -2.4539 -2.4539 -2.4539 -0.5823 -0.5823 -0.5823 -0.5823 -0.5173 -0.5173 -0.5173 -0.5173 -0.4479 -0.4479 -0.4479 -0.4479 -0.4311 -0.4311 -0.4311 -0.4311 -0.4224 -0.4224 -0.4224 -0.4224 -0.3945 -0.3945 -0.3945 -0.3945 -0.3512 -0.3512 -0.3512 -0.3512 -0.3391 -0.3391 -0.3391 -0.3391 -0.2678 -0.2678 -0.2678 -0.2678 -0.2082 -0.2082 -0.2082 -0.2082 -0.1303 -0.1303 -0.1303 -0.1303 -0.1080 -0.1080 -0.1080 -0.1080 -0.0897 -0.0897 -0.0897 -0.0897 -0.0697 -0.0697 -0.0697 -0.0697 -0.0288 -0.0288 -0.0288 -0.0288 -0.0222 -0.0222 -0.0222 -0.0222 0.0025 0.0025 0.0025 0.0025 0.0188 0.0188 0.0188 0.0188 0.0343 0.0343 0.0343 0.0343 0.0844 0.0844 0.0844 0.0844 0.6227 0.6227 0.6227 0.6227 0.8861 0.8861 0.8861 0.8861 1.5822 1.5822 1.5822 1.5822 1.8999 1.8999 1.8999 1.8999 2.0926 2.0926 2.0926 2.0926 2.4563 2.4563 2.4563 2.4563 3.0472 3.0472 3.0472 3.0472 3.8150 3.8150 3.8150 3.8150 4.1997 4.1997 4.1997 4.1997 4.6006 4.6006 4.6006 4.6006 5.2135 5.2135 5.2135 5.2135 5.4317 5.4317 5.4317 5.4317 5.4617 5.4617 5.4617 5.4617 5.5380 5.5380 5.5380 5.5380 5.9386 5.9386 5.9386 5.9386 6.1900 6.1900 6.1900 6.1900 8.2785 8.2785 8.2785 8.2785 9.2884 9.2884 9.2884 9.2884 9.2910 9.2910 9.2910 9.2910 9.5228 9.5228 9.5228 9.5228 10.0217 10.0217 10.0217 10.0217 10.1005 10.1005 10.1005 10.1005 10.1902 10.1902 10.1902 10.1902 10.3583 10.3583 10.3583 10.3583 10.5358 10.5358 10.5358 10.5358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.5000 0.0911 ( 16560 PWs) bands (ev): -6.1315 -6.1315 -6.1314 -6.1314 -6.1223 -6.1223 -6.1223 -6.1223 -6.0152 -6.0152 -6.0152 -6.0152 -6.0058 -6.0058 -6.0057 -6.0057 -2.9488 -2.9488 -2.9487 -2.9487 -2.9124 -2.9124 -2.9124 -2.9124 -2.5160 -2.5160 -2.5159 -2.5159 -2.4731 -2.4731 -2.4730 -2.4730 -0.5920 -0.5920 -0.5633 -0.5633 -0.5386 -0.5386 -0.5068 -0.5068 -0.4467 -0.4467 -0.4433 -0.4433 -0.4401 -0.4401 -0.4345 -0.4345 -0.4169 -0.4169 -0.4151 -0.4151 -0.4050 -0.4050 -0.3984 -0.3984 -0.3514 -0.3514 -0.3454 -0.3454 -0.3408 -0.3408 -0.3275 -0.3275 -0.2887 -0.2887 -0.2388 -0.2388 -0.2149 -0.2149 -0.2138 -0.2138 -0.1310 -0.1310 -0.1218 -0.1218 -0.1163 -0.1163 -0.1110 -0.1110 -0.0855 -0.0855 -0.0821 -0.0821 -0.0770 -0.0770 -0.0683 -0.0683 -0.0357 -0.0357 -0.0259 -0.0259 -0.0236 -0.0236 -0.0211 -0.0211 0.0067 0.0067 0.0078 0.0078 0.0166 0.0166 0.0170 0.0170 0.0384 0.0384 0.0412 0.0412 0.0649 0.0649 0.0826 0.0826 0.6720 0.6720 0.6731 0.6731 0.7973 0.7973 0.7998 0.7998 1.7235 1.7235 1.7251 1.7251 1.9730 1.9730 1.9745 1.9745 1.9972 1.9972 1.9986 1.9986 2.2443 2.2443 2.2468 2.2468 3.3160 3.3160 3.3174 3.3174 3.6777 3.6777 3.6784 3.6784 4.2540 4.2540 4.2552 4.2552 4.4193 4.4193 4.4209 4.4209 5.4021 5.4021 5.4049 5.4049 5.4303 5.4303 5.4322 5.4322 5.4848 5.4848 5.4883 5.4883 5.6638 5.6638 5.6712 5.6712 5.8355 5.8355 5.8427 5.8427 6.0180 6.0180 6.0214 6.0214 8.5088 8.5088 8.5097 8.5097 8.9613 8.9613 8.9624 8.9624 9.4103 9.4103 9.4105 9.4105 9.4852 9.4852 9.4858 9.4858 10.0753 10.0753 10.0763 10.0763 10.1228 10.1228 10.1230 10.1230 10.1871 10.1871 10.1884 10.1884 10.2474 10.2474 10.2509 10.2509 10.6697 10.6697 10.6729 10.6730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 7.3170 ev ! total energy = -1411.76371661 Ry Harris-Foulkes estimate = -1411.76371660 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -725.49144276 Ry hartree contribution = 520.09517165 Ry xc contribution = -447.55203556 Ry ewald contribution = -758.81540993 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnP2.save init_run : 14.60s CPU 10.50s WALL ( 1 calls) electrons : 374.89s CPU 286.12s WALL ( 1 calls) Called by init_run: wfcinit : 12.48s CPU 9.14s WALL ( 1 calls) potinit : 0.24s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 287.90s CPU 238.32s WALL ( 10 calls) sum_band : 76.54s CPU 40.31s WALL ( 10 calls) v_of_rho : 0.35s CPU 0.19s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.33s CPU 0.18s WALL ( 10 calls) newd : 10.06s CPU 6.09s WALL ( 10 calls) mix_rho : 0.43s CPU 0.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.92s CPU 1.02s WALL ( 252 calls) cegterg : 260.91s CPU 224.39s WALL ( 120 calls) Called by sum_band: sum_band:bec : 12.41s CPU 6.28s WALL ( 120 calls) addusdens : 4.67s CPU 3.09s WALL ( 10 calls) Called by *egterg: h_psi : 159.18s CPU 120.75s WALL ( 554 calls) s_psi : 28.68s CPU 28.75s WALL ( 554 calls) g_psi : 0.29s CPU 0.31s WALL ( 422 calls) cdiaghg : 48.26s CPU 49.02s WALL ( 530 calls) cegterg:over : 12.13s CPU 12.13s WALL ( 422 calls) cegterg:upda : 9.73s CPU 9.82s WALL ( 422 calls) cegterg:last : 3.93s CPU 3.98s WALL ( 120 calls) cdiaghg:chol : 3.24s CPU 3.32s WALL ( 530 calls) cdiaghg:inve : 2.45s CPU 2.50s WALL ( 530 calls) cdiaghg:para : 4.64s CPU 4.72s WALL ( 1060 calls) Called by h_psi: h_psi:vloc : 113.58s CPU 75.11s WALL ( 554 calls) h_psi:vnl : 44.54s CPU 44.77s WALL ( 554 calls) add_vuspsi : 23.38s CPU 23.66s WALL ( 554 calls) General routines calbec : 42.86s CPU 32.16s WALL ( 674 calls) fft : 1.15s CPU 0.61s WALL ( 304 calls) ffts : 0.12s CPU 0.07s WALL ( 80 calls) fftw : 139.04s CPU 86.65s WALL ( 332480 calls) interpolate : 0.27s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 47.82s CPU 33.60s WALL ( 332864 calls) PWSCF : 6m37.22s CPU 5m13.73s WALL This run was terminated on: 1:42:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=