Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:53 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 89 25 7 13511 2063 305 Max 90 26 8 13528 2110 312 Sum 6469 1853 523 973511 150385 22239 bravais-lattice index = 14 lattice parameter (alat) = 7.5022 a.u. unit-cell volume = 3569.4885 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 7.502212 celldm(2)= 2.256927 celldm(3)= 3.745592 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 2.256927 0.000000 ) a(3) = ( 0.000000 0.000000 3.745592 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.443080 -0.000000 ) b(3) = ( 0.000000 0.000000 0.266980 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1284635 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8727960 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1284635 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8727960 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1284635 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8727960 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1284635 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8727960 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0889935), wk = 0.0317460 k( 3) = ( 0.0000000 0.1476935 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1476935 0.0889935), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0889935), wk = 0.0634921 k( 7) = ( 0.1428571 0.1476935 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1476935 0.0889935), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0889935), wk = 0.0634921 k( 11) = ( 0.2857143 0.1476935 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1476935 0.0889935), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0889935), wk = 0.0634921 k( 15) = ( 0.4285714 0.1476935 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1476935 0.0889935), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 973511 G-vectors FFT dimensions: ( 64, 144, 240) Smooth grid: 150385 G-vectors FFT dimensions: ( 36, 75, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 528, 182) NL pseudopotentials 2.42 Mb ( 264, 600) Each V/rho on FFT grid 0.56 Mb ( 36864) Each G-vector array 0.10 Mb ( 13528) G-vector shells 0.05 Mb ( 6809) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.87 Mb ( 528, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.33 Mb ( 600, 2, 182) Arrays for rho mixing 4.50 Mb ( 36864, 8) Initial potential from superposition of free atoms starting charge 151.98443, renormalised to 152.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 89.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.6 secs total energy = -896.42016638 Ry Harris-Foulkes estimate = -897.33433632 Ry estimated scf accuracy < 1.20221856 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 2.2 total cpu time spent up to now is 68.1 secs total energy = -895.22512765 Ry Harris-Foulkes estimate = -901.66382935 Ry estimated scf accuracy < 37.36942794 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 2.5 total cpu time spent up to now is 89.0 secs total energy = -896.72076869 Ry Harris-Foulkes estimate = -897.54111711 Ry estimated scf accuracy < 6.62305933 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 105.1 secs total energy = -897.15719473 Ry Harris-Foulkes estimate = -897.23253387 Ry estimated scf accuracy < 0.48483645 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.6 secs total energy = -897.17722993 Ry Harris-Foulkes estimate = -897.19003196 Ry estimated scf accuracy < 0.11131693 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 1.2 total cpu time spent up to now is 137.8 secs total energy = -897.17784248 Ry Harris-Foulkes estimate = -897.18406521 Ry estimated scf accuracy < 0.07210569 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 153.8 secs total energy = -897.17590678 Ry Harris-Foulkes estimate = -897.18046268 Ry estimated scf accuracy < 0.05436419 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 1.4 total cpu time spent up to now is 170.3 secs total energy = -897.17584911 Ry Harris-Foulkes estimate = -897.17770903 Ry estimated scf accuracy < 0.01694535 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 5.2 total cpu time spent up to now is 190.2 secs total energy = -897.17650335 Ry Harris-Foulkes estimate = -897.17677261 Ry estimated scf accuracy < 0.00145865 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 5.4 total cpu time spent up to now is 212.8 secs total energy = -897.17676175 Ry Harris-Foulkes estimate = -897.17679890 Ry estimated scf accuracy < 0.00024679 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.7 total cpu time spent up to now is 229.5 secs total energy = -897.17677898 Ry Harris-Foulkes estimate = -897.17679051 Ry estimated scf accuracy < 0.00004206 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.6 total cpu time spent up to now is 248.5 secs total energy = -897.17678761 Ry Harris-Foulkes estimate = -897.17678893 Ry estimated scf accuracy < 0.00000471 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 2.8 total cpu time spent up to now is 268.1 secs total energy = -897.17678836 Ry Harris-Foulkes estimate = -897.17678844 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 291.3 secs total energy = -897.17678844 Ry Harris-Foulkes estimate = -897.17678847 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 310.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18769 PWs) bands (ev): -12.8037 -12.8037 -12.7413 -12.7413 -12.4858 -12.4858 -12.3808 -12.3808 -12.3292 -12.3292 -12.2976 -12.2976 -12.2902 -12.2902 -12.2672 -12.2672 -12.2047 -12.2047 -12.2043 -12.2043 -12.1394 -12.1394 -12.1102 -12.1102 -10.7216 -10.7216 -10.7020 -10.7020 -10.6327 -10.6327 -10.6257 -10.6257 -5.9887 -5.9887 -5.9875 -5.9875 -5.9580 -5.9580 -5.9575 -5.9575 -5.9124 -5.9124 -5.9034 -5.9034 -5.7825 -5.7825 -5.7702 -5.7702 -5.3790 -5.3790 -5.3733 -5.3733 -5.3403 -5.3403 -5.3377 -5.3377 -5.2261 -5.2261 -5.2224 -5.2224 -5.1672 -5.1672 -5.1634 -5.1634 -5.1256 -5.1256 -5.1169 -5.1169 -5.0948 -5.0948 -5.0861 -5.0861 -2.2313 -2.2313 -2.1820 -2.1820 -2.1445 -2.1445 -2.0282 -2.0282 -1.5356 -1.5356 -1.4835 -1.4835 -0.9334 -0.9334 -0.8897 -0.8897 -0.7845 -0.7845 -0.7214 -0.7214 -0.6574 -0.6574 -0.5972 -0.5972 -0.4851 -0.4851 -0.4704 -0.4704 -0.4273 -0.4273 -0.3807 -0.3807 -0.2046 -0.2046 -0.1860 -0.1860 -0.0871 -0.0871 0.0477 0.0477 0.1134 0.1134 0.1975 0.1975 0.1980 0.1980 0.2406 0.2406 0.2740 0.2740 0.3061 0.3061 0.3238 0.3238 0.3690 0.3690 0.3734 0.3734 0.4075 0.4075 0.4898 0.4898 0.5158 0.5158 0.5378 0.5378 0.5615 0.5615 0.5948 0.5948 0.6318 0.6318 0.9337 0.9337 0.9763 0.9763 1.0531 1.0531 1.1024 1.1024 1.1172 1.1172 1.1810 1.1810 1.2039 1.2039 1.2974 1.2974 1.3438 1.3438 1.3578 1.3578 1.4439 1.4439 1.4606 1.4606 4.7738 4.7738 5.2933 5.2933 5.4528 5.4528 5.7045 5.7045 7.7691 7.7691 7.8486 7.8486 7.9399 7.9409 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 0.9999 0.9999 0.9754 0.9754 0.5141 0.5141 0.2624 0.2624 0.0033 0.0033 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0890 ( 18774 PWs) bands (ev): -12.7907 -12.7907 -12.7601 -12.7601 -12.4587 -12.4587 -12.4076 -12.4076 -12.3253 -12.3253 -12.3092 -12.3092 -12.2772 -12.2772 -12.2668 -12.2668 -12.2053 -12.2053 -12.2051 -12.2051 -12.1314 -12.1314 -12.1168 -12.1168 -10.7172 -10.7172 -10.7075 -10.7075 -10.6304 -10.6304 -10.6270 -10.6270 -5.9884 -5.9884 -5.9878 -5.9878 -5.9579 -5.9579 -5.9576 -5.9576 -5.9101 -5.9101 -5.9057 -5.9057 -5.7793 -5.7793 -5.7732 -5.7732 -5.3775 -5.3775 -5.3747 -5.3747 -5.3396 -5.3396 -5.3383 -5.3383 -5.2251 -5.2251 -5.2233 -5.2233 -5.1667 -5.1667 -5.1648 -5.1648 -5.1226 -5.1226 -5.1184 -5.1184 -5.0931 -5.0931 -5.0887 -5.0887 -2.2424 -2.2424 -2.2315 -2.2315 -2.0641 -2.0641 -2.0173 -2.0173 -1.5521 -1.5521 -1.5250 -1.5250 -0.9354 -0.9354 -0.9151 -0.9151 -0.7680 -0.7680 -0.7350 -0.7350 -0.5883 -0.5883 -0.5660 -0.5660 -0.4763 -0.4763 -0.4603 -0.4603 -0.4420 -0.4420 -0.3307 -0.3307 -0.1950 -0.1950 -0.1652 -0.1652 -0.1050 -0.1050 -0.0208 -0.0208 0.0386 0.0386 0.0478 0.0478 0.1910 0.1910 0.1951 0.1951 0.3096 0.3096 0.3133 0.3133 0.3308 0.3308 0.3719 0.3719 0.4855 0.4855 0.4939 0.4939 0.5092 0.5092 0.5247 0.5247 0.5556 0.5556 0.5584 0.5584 0.5868 0.5868 0.6147 0.6147 0.9483 0.9483 0.9554 0.9554 1.0670 1.0670 1.0950 1.0950 1.1479 1.1479 1.1634 1.1634 1.2008 1.2008 1.2423 1.2423 1.3472 1.3472 1.3536 1.3536 1.4479 1.4479 1.4564 1.4564 4.8856 4.8856 5.1279 5.1279 5.5491 5.5491 5.6580 5.6580 7.7836 7.7836 7.8464 7.8464 7.9013 7.9014 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 0.9345 0.9345 0.6446 0.6446 0.0358 0.0358 0.0118 0.0118 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1477-0.0000 ( 18802 PWs) bands (ev): -12.7717 -12.7717 -12.7363 -12.7363 -12.4703 -12.4703 -12.4267 -12.4267 -12.3689 -12.3689 -12.3401 -12.3401 -12.2771 -12.2771 -12.2666 -12.2666 -12.2394 -12.2394 -12.2171 -12.2171 -12.0711 -12.0711 -12.0695 -12.0695 -10.6988 -10.6988 -10.6821 -10.6821 -10.6547 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1.2785 1.2945 1.2945 1.3338 1.3338 1.3396 1.3396 1.4104 1.4104 5.0660 5.0660 5.3582 5.3582 5.4458 5.4458 5.5334 5.5334 7.6225 7.6225 7.6977 7.6977 7.8509 7.8510 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 0.9999 0.9999 0.7617 0.7617 0.4047 0.4047 0.0988 0.0988 0.0411 0.0411 0.0050 0.0050 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1477 0.0890 ( 18783 PWs) bands (ev): -12.7634 -12.7634 -12.7458 -12.7458 -12.4639 -12.4639 -12.4428 -12.4428 -12.3525 -12.3525 -12.3279 -12.3279 -12.2927 -12.2927 -12.2774 -12.2774 -12.2284 -12.2284 -12.2192 -12.2192 -12.0709 -12.0709 -12.0701 -12.0701 -10.6956 -10.6956 -10.6875 -10.6875 -10.6507 -10.6507 -10.6455 -10.6455 -5.9837 -5.9837 -5.9835 -5.9835 -5.9618 -5.9618 -5.9616 -5.9616 -5.9077 -5.9077 -5.9056 -5.9056 -5.7807 -5.7807 -5.7776 -5.7776 -5.3715 -5.3715 -5.3699 -5.3699 -5.3467 -5.3467 -5.3460 -5.3460 -5.2234 -5.2234 -5.2226 -5.2226 -5.1645 -5.1645 -5.1637 -5.1637 -5.1214 -5.1214 -5.1193 -5.1193 -5.0958 -5.0958 -5.0937 -5.0937 -2.2908 -2.2908 -2.2681 -2.2681 -2.0422 -2.0422 -2.0040 -2.0040 -1.5548 -1.5548 -1.4960 -1.4960 -0.9010 -0.9010 -0.8384 -0.8384 -0.7071 -0.7071 -0.6869 -0.6869 -0.6087 -0.6087 -0.5860 -0.5860 -0.5113 -0.5113 -0.4452 -0.4452 -0.2910 -0.2910 -0.2728 -0.2728 -0.2345 -0.2345 -0.2266 -0.2266 -0.1452 -0.1452 -0.0639 -0.0639 0.0421 0.0421 0.0902 0.0902 0.1385 0.1385 0.1724 0.1724 0.1970 0.1970 0.2273 0.2273 0.2476 0.2476 0.2886 0.2886 0.4160 0.4160 0.4508 0.4508 0.4747 0.4747 0.5046 0.5046 0.6373 0.6373 0.6519 0.6519 0.6811 0.6811 0.7143 0.7143 0.9462 0.9462 1.0165 1.0165 1.1176 1.1176 1.1434 1.1434 1.1548 1.1548 1.1682 1.1682 1.2180 1.2180 1.2759 1.2759 1.2863 1.2863 1.2993 1.2993 1.3752 1.3752 1.4010 1.4010 5.1323 5.1323 5.2708 5.2708 5.4856 5.4856 5.5219 5.5219 7.6501 7.6501 7.6936 7.6936 7.8477 7.8480 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 0.9983 0.9983 0.2569 0.2569 0.0494 0.0494 0.0219 0.0219 0.0083 0.0083 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 18828 PWs) bands (ev): -12.7520 -12.7520 -12.6941 -12.6941 -12.4571 -12.4571 -12.3731 -12.3731 -12.3094 -12.3094 -12.2822 -12.2822 -12.2744 -12.2744 -12.2657 -12.2657 -12.1973 -12.1973 -12.1962 -12.1962 -12.1289 -12.1289 -12.1053 -12.1053 -10.7114 -10.7114 -10.6940 -10.6940 -10.6397 -10.6397 -10.6324 -10.6324 -5.9701 -5.9701 -5.9691 -5.9691 -5.9235 -5.9235 -5.9222 -5.9222 -5.8882 -5.8882 -5.8814 -5.8814 -5.7928 -5.7928 -5.7825 -5.7825 -5.3543 -5.3543 -5.3506 -5.3506 -5.2880 -5.2880 -5.2857 -5.2857 -5.2259 -5.2259 -5.2222 -5.2222 -5.1660 -5.1660 -5.1651 -5.1651 -5.1293 -5.1293 -5.1197 -5.1197 -5.1016 -5.1016 -5.0989 -5.0989 -2.2794 -2.2794 -2.2757 -2.2757 -2.1558 -2.1558 -2.0432 -2.0432 -1.4892 -1.4892 -1.4189 -1.4189 -0.9861 -0.9861 -0.9588 -0.9588 -0.8271 -0.8271 -0.7574 -0.7574 -0.7405 -0.7405 -0.6822 -0.6822 -0.5674 -0.5674 -0.5232 -0.5232 -0.4965 -0.4965 -0.4118 -0.4118 -0.3835 -0.3835 -0.3625 -0.3625 -0.1612 -0.1612 -0.1095 -0.1095 -0.0472 -0.0472 -0.0403 -0.0403 0.0036 0.0036 0.0133 0.0133 0.0562 0.0562 0.1140 0.1140 0.1431 0.1431 0.2177 0.2177 0.3356 0.3356 0.3850 0.3850 0.4119 0.4119 0.5102 0.5102 0.5948 0.5948 0.6563 0.6563 0.7778 0.7778 0.7863 0.7863 1.0254 1.0254 1.0588 1.0588 1.0676 1.0676 1.0875 1.0875 1.1553 1.1553 1.1940 1.1940 1.2247 1.2247 1.2391 1.2391 1.3356 1.3356 1.3400 1.3400 1.3694 1.3694 1.3888 1.3888 5.1499 5.1499 5.5220 5.5220 5.6357 5.6357 5.7788 5.7788 8.1392 8.1392 8.2946 8.2946 8.3394 8.3394 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 0.9967 0.9967 0.9630 0.9630 0.9318 0.9318 0.7595 0.7595 0.0212 0.0212 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0890 ( 18778 PWs) bands (ev): -12.7398 -12.7398 -12.7114 -12.7114 -12.4338 -12.4338 -12.3920 -12.3920 -12.3090 -12.3090 -12.2955 -12.2955 -12.2656 -12.2656 -12.2609 -12.2609 -12.1974 -12.1974 -12.1969 -12.1969 -12.1226 -12.1226 -12.1108 -12.1108 -10.7075 -10.7075 -10.6989 -10.6989 -10.6372 -10.6372 -10.6337 -10.6337 -5.9709 -5.9709 -5.9682 -5.9682 -5.9233 -5.9233 -5.9223 -5.9223 -5.8871 -5.8871 -5.8825 -5.8825 -5.7902 -5.7902 -5.7849 -5.7849 -5.3535 -5.3535 -5.3512 -5.3512 -5.2875 -5.2875 -5.2862 -5.2862 -5.2262 -5.2262 -5.2218 -5.2218 -5.1669 -5.1669 -5.1643 -5.1643 -5.1267 -5.1267 -5.1218 -5.1218 -5.1011 -5.1011 -5.0996 -5.0996 -2.2890 -2.2890 -2.2864 -2.2864 -2.1125 -2.1125 -2.0572 -2.0572 -1.4884 -1.4884 -1.4517 -1.4517 -0.9497 -0.9497 -0.9153 -0.9153 -0.8713 -0.8713 -0.8181 -0.8181 -0.7028 -0.7028 -0.6558 -0.6558 -0.5944 -0.5944 -0.5342 -0.5342 -0.4708 -0.4708 -0.4232 -0.4232 -0.3790 -0.3790 -0.3509 -0.3509 -0.1409 -0.1409 -0.1001 -0.1001 -0.0835 -0.0835 -0.0695 -0.0695 0.0005 0.0005 0.0263 0.0263 0.0936 0.0936 0.1402 0.1402 0.1629 0.1629 0.2129 0.2129 0.2808 0.2808 0.3369 0.3369 0.4475 0.4475 0.4870 0.4870 0.6284 0.6284 0.6464 0.6464 0.7731 0.7731 0.7871 0.7871 1.0356 1.0356 1.0572 1.0572 1.0921 1.0921 1.1033 1.1033 1.1223 1.1223 1.1659 1.1659 1.2496 1.2496 1.2512 1.2512 1.3207 1.3207 1.3323 1.3323 1.3749 1.3749 1.3887 1.3887 5.2283 5.2283 5.4021 5.4021 5.6962 5.6962 5.7559 5.7559 8.1858 8.1858 8.2777 8.2777 8.3371 8.3371 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 0.9930 0.9930 0.9670 0.9670 0.6924 0.6924 0.4961 0.4961 0.1962 0.1962 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1477-0.0000 ( 18787 PWs) bands (ev): -12.7236 -12.7236 -12.6912 -12.6912 -12.4422 -12.4422 -12.4018 -12.4018 -12.3526 -12.3526 -12.3232 -12.3232 -12.2656 -12.2656 -12.2600 -12.2600 -12.2235 -12.2235 -12.2064 -12.2064 -12.0742 -12.0742 -12.0725 -12.0725 -10.6930 -10.6930 -10.6778 -10.6778 -10.6573 -10.6573 -10.6469 -10.6469 -5.9697 -5.9697 -5.9685 -5.9685 -5.9256 -5.9256 -5.9234 -5.9234 -5.8843 -5.8843 -5.8807 -5.8807 -5.7913 -5.7913 -5.7860 -5.7860 -5.3530 -5.3530 -5.3512 -5.3512 -5.2889 -5.2889 -5.2870 -5.2870 -5.2256 -5.2256 -5.2225 -5.2225 -5.1649 -5.1649 -5.1625 -5.1625 -5.1260 -5.1260 -5.1211 -5.1211 -5.1042 -5.1042 -5.1016 -5.1016 -2.3019 -2.3019 -2.2901 -2.2901 -2.0972 -2.0972 -2.0481 -2.0481 -1.5081 -1.5081 -1.4647 -1.4647 -1.0258 -1.0258 -1.0128 -1.0128 -0.8503 -0.8503 -0.8264 -0.8264 -0.7633 -0.7633 -0.7504 -0.7504 -0.5950 -0.5950 -0.5460 -0.5460 -0.3447 -0.3447 -0.3251 -0.3251 -0.2654 -0.2654 -0.1821 -0.1821 -0.1445 -0.1445 -0.1118 -0.1118 -0.0798 -0.0798 -0.0557 -0.0557 0.0497 0.0497 0.0819 0.0819 0.1664 0.1664 0.2050 0.2050 0.2269 0.2269 0.2473 0.2473 0.2820 0.2820 0.3432 0.3432 0.3981 0.3981 0.4731 0.4731 0.5068 0.5068 0.5458 0.5458 0.6418 0.6418 0.7167 0.7167 0.9585 0.9585 1.0016 1.0016 1.0368 1.0368 1.0717 1.0717 1.1433 1.1433 1.1471 1.1471 1.2341 1.2341 1.2836 1.2836 1.3554 1.3554 1.3725 1.3725 1.4141 1.4141 1.4213 1.4213 5.3194 5.3194 5.5238 5.5238 5.6245 5.6245 5.6751 5.6751 8.1114 8.1114 8.1764 8.1765 8.3241 8.3241 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 0.9994 0.9994 0.9924 0.9924 0.9097 0.9097 0.0495 0.0495 0.0380 0.0380 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1477 0.0890 ( 18784 PWs) bands (ev): -12.7160 -12.7160 -12.6998 -12.6998 -12.4364 -12.4364 -12.4172 -12.4172 -12.3363 -12.3363 -12.3158 -12.3158 -12.2765 -12.2765 -12.2668 -12.2668 -12.2163 -12.2163 -12.2087 -12.2087 -12.0739 -12.0739 -12.0730 -12.0730 -10.6902 -10.6902 -10.6830 -10.6830 -10.6533 -10.6533 -10.6485 -10.6485 -5.9699 -5.9699 -5.9684 -5.9684 -5.9250 -5.9250 -5.9239 -5.9239 -5.8836 -5.8836 -5.8813 -5.8813 -5.7900 -5.7900 -5.7873 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8.3053 8.3053 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 0.9999 0.9999 0.9986 0.9986 0.9976 0.9976 0.9763 0.9763 0.0299 0.0299 0.0078 0.0078 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 18818 PWs) bands (ev): -12.6205 -12.6205 -12.5780 -12.5780 -12.3970 -12.3970 -12.3668 -12.3668 -12.2627 -12.2627 -12.2610 -12.2610 -12.2453 -12.2453 -12.2432 -12.2432 -12.1773 -12.1773 -12.1720 -12.1720 -12.1109 -12.1109 -12.0984 -12.0984 -10.6878 -10.6878 -10.6762 -10.6762 -10.6564 -10.6564 -10.6496 -10.6496 -5.9507 -5.9507 -5.9486 -5.9486 -5.8705 -5.8705 -5.8656 -5.8656 -5.8110 -5.8110 -5.8059 -5.8059 -5.7994 -5.7994 -5.7950 -5.7950 -5.3246 -5.3246 -5.3216 -5.3216 -5.2348 -5.2348 -5.2293 -5.2293 -5.1683 -5.1683 -5.1648 -5.1648 -5.1367 -5.1367 -5.1352 -5.1352 -5.1258 -5.1258 -5.1195 -5.1195 -5.1005 -5.1005 -5.0993 -5.0993 -2.4783 -2.4783 -2.4102 -2.4102 -2.2296 -2.2296 -2.2021 -2.2021 -1.3588 -1.3588 -1.3354 -1.3354 -1.3207 -1.3207 -1.2915 -1.2915 -1.2282 -1.2282 -1.1138 -1.1138 -0.8941 -0.8941 -0.7765 -0.7765 -0.7260 -0.7260 -0.6813 -0.6813 -0.6050 -0.6050 -0.5925 -0.5925 -0.5134 -0.5134 -0.4448 -0.4448 -0.3797 -0.3797 -0.3522 -0.3522 -0.3115 -0.3115 -0.2508 -0.2508 -0.1817 -0.1817 -0.1629 -0.1629 -0.0803 -0.0803 -0.0481 -0.0481 0.0468 0.0468 0.0636 0.0636 0.3755 0.3755 0.3962 0.3962 0.4338 0.4338 0.5109 0.5109 0.5373 0.5373 0.6558 0.6558 0.7470 0.7470 0.7911 0.7911 0.9211 0.9211 0.9391 0.9391 1.0423 1.0423 1.1059 1.1059 1.1615 1.1615 1.1879 1.1879 1.1983 1.1983 1.2884 1.2884 1.3048 1.3048 1.3130 1.3130 1.3657 1.3657 1.4073 1.4073 5.7423 5.7423 5.7551 5.7551 5.7677 5.7677 5.8608 5.8608 8.4977 8.4978 8.5891 8.5891 8.6904 8.6906 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 0.9887 0.9887 0.4499 0.4499 0.0136 0.0136 0.0020 0.0020 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.0890 ( 18808 PWs) bands (ev): -12.6113 -12.6113 -12.5904 -12.5904 -12.3863 -12.3863 -12.3714 -12.3714 -12.2673 -12.2673 -12.2665 -12.2665 -12.2412 -12.2412 -12.2400 -12.2400 -12.1760 -12.1760 -12.1733 -12.1733 -12.1078 -12.1078 -12.1015 -12.1015 -10.6856 -10.6856 -10.6800 -10.6800 -10.6538 -10.6538 -10.6506 -10.6506 -5.9510 -5.9510 -5.9483 -5.9483 -5.8694 -5.8694 -5.8668 -5.8668 -5.8101 -5.8101 -5.8065 -5.8065 -5.7985 -5.7985 -5.7961 -5.7961 -5.3242 -5.3242 -5.3219 -5.3219 -5.2341 -5.2341 -5.2301 -5.2301 -5.1676 -5.1676 -5.1654 -5.1654 -5.1369 -5.1369 -5.1349 -5.1349 -5.1250 -5.1250 -5.1205 -5.1205 -5.1004 -5.1004 -5.0992 -5.0992 -2.4626 -2.4626 -2.4286 -2.4286 -2.2224 -2.2224 -2.2085 -2.2085 -1.3787 -1.3787 -1.3563 -1.3563 -1.3178 -1.3178 -1.3122 -1.3122 -1.1191 -1.1191 -1.0878 -1.0878 -0.8612 -0.8612 -0.8330 -0.8330 -0.7572 -0.7572 -0.7452 -0.7452 -0.6411 -0.6411 -0.6310 -0.6310 -0.4855 -0.4855 -0.4650 -0.4650 -0.3944 -0.3944 -0.2800 -0.2800 -0.2677 -0.2677 -0.2392 -0.2392 -0.2093 -0.2093 -0.1829 -0.1829 -0.0304 -0.0304 0.0374 0.0374 0.0607 0.0607 0.0724 0.0724 0.3287 0.3287 0.4043 0.4043 0.4344 0.4344 0.4478 0.4478 0.5233 0.5233 0.5975 0.5975 0.7597 0.7597 0.7851 0.7851 0.9238 0.9238 0.9351 0.9351 1.0781 1.0781 1.1180 1.1180 1.1684 1.1684 1.1827 1.1827 1.2261 1.2261 1.2757 1.2757 1.3056 1.3056 1.3146 1.3146 1.3696 1.3696 1.3920 1.3920 5.7439 5.7439 5.7589 5.7589 5.7871 5.7871 5.8376 5.8376 8.5507 8.5508 8.6464 8.6465 8.6653 8.6654 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 0.8630 0.8630 0.2507 0.2507 0.0082 0.0082 0.0029 0.0029 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1477-0.0000 ( 18814 PWs) bands (ev): -12.6023 -12.6023 -12.5795 -12.5795 -12.3882 -12.3882 -12.3723 -12.3723 -12.2937 -12.2937 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0.4187 0.4452 0.4452 0.5077 0.5077 0.5331 0.5331 0.6399 0.6399 0.6883 0.6883 0.8571 0.8571 1.0048 1.0048 1.0221 1.0221 1.0994 1.0994 1.1046 1.1046 1.1711 1.1711 1.1882 1.1882 1.2534 1.2534 1.3457 1.3457 1.3898 1.3898 1.4253 1.4253 1.4372 1.4372 5.6559 5.6559 5.6741 5.6741 5.8689 5.8689 5.8905 5.8905 8.5247 8.5247 8.7388 8.7389 8.8179 8.8180 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 0.9993 0.9993 0.9974 0.9974 0.5676 0.5676 0.4737 0.4737 0.0067 0.0067 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1477 0.0890 ( 18814 PWs) bands (ev): -12.5968 -12.5968 -12.5854 -12.5854 -12.3857 -12.3857 -12.3775 -12.3775 -12.2886 -12.2886 -12.2822 -12.2822 -12.2426 -12.2426 -12.2401 -12.2401 -12.1853 -12.1853 -12.1824 -12.1824 -12.0842 -12.0842 -12.0833 -12.0833 -10.6782 -10.6782 -10.6738 -10.6738 -10.6599 -10.6599 -10.6567 -10.6567 -5.9509 -5.9509 -5.9491 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1.4264 1.4325 1.4325 5.6652 5.6652 5.6744 5.6744 5.8687 5.8687 5.8800 5.8800 8.5902 8.5903 8.7321 8.7321 8.7960 8.7961 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 0.9999 0.9999 0.9784 0.9784 0.5953 0.5953 0.2318 0.2318 0.0357 0.0357 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 18874 PWs) bands (ev): -12.4743 -12.4743 -12.4577 -12.4577 -12.3874 -12.3874 -12.3869 -12.3869 -12.2421 -12.2421 -12.2259 -12.2259 -12.2187 -12.2187 -12.2131 -12.2131 -12.1461 -12.1461 -12.1407 -12.1407 -12.1145 -12.1145 -12.1106 -12.1106 -10.6697 -10.6697 -10.6675 -10.6675 -10.6667 -10.6667 -10.6634 -10.6634 -5.9356 -5.9356 -5.9325 -5.9325 -5.9011 -5.9011 -5.8977 -5.8977 -5.7487 -5.7487 -5.7474 -5.7474 -5.7426 -5.7426 -5.7415 -5.7415 -5.3091 -5.3091 -5.3075 -5.3075 -5.2775 -5.2775 -5.2735 -5.2735 -5.1153 -5.1153 -5.1141 -5.1141 -5.1054 -5.1054 -5.1044 -5.1044 -5.0469 -5.0469 -5.0456 -5.0456 -5.0438 -5.0438 -5.0422 -5.0422 -2.5786 -2.5786 -2.4894 -2.4894 -2.4573 -2.4573 -2.3918 -2.3918 -1.7344 -1.7344 -1.7170 -1.7170 -1.6431 -1.6431 -1.5942 -1.5942 -1.1089 -1.1089 -1.0889 -1.0889 -1.0450 -1.0450 -0.9545 -0.9545 -0.8967 -0.8967 -0.7665 -0.7665 -0.7123 -0.7123 -0.6984 -0.6984 -0.6443 -0.6443 -0.5683 -0.5683 -0.4541 -0.4541 -0.4156 -0.4156 -0.4002 -0.4002 -0.3794 -0.3794 -0.1017 -0.1017 -0.0164 -0.0164 0.0346 0.0346 0.1162 0.1162 0.1221 0.1221 0.2612 0.2612 0.2725 0.2725 0.3676 0.3676 0.3824 0.3824 0.4056 0.4056 0.4620 0.4620 0.4659 0.4659 0.5623 0.5623 0.6211 0.6211 0.8640 0.8640 0.9166 0.9166 0.9530 0.9530 1.0188 1.0188 1.0805 1.0805 1.0884 1.0884 1.1697 1.1697 1.1912 1.1912 1.3923 1.3923 1.3989 1.3989 1.4395 1.4395 1.4818 1.4818 5.6281 5.6281 5.6709 5.6709 5.9092 5.9092 5.9234 5.9234 8.5657 8.5659 8.6609 8.6614 8.7565 8.7574 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 0.9980 0.9980 0.8407 0.8407 0.7470 0.7470 0.0075 0.0075 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.0890 ( 18844 PWs) bands (ev): -12.4704 -12.4704 -12.4621 -12.4621 -12.3871 -12.3871 -12.3868 -12.3868 -12.2386 -12.2386 -12.2310 -12.2310 -12.2162 -12.2162 -12.2138 -12.2138 -12.1447 -12.1447 -12.1420 -12.1420 -12.1135 -12.1135 -12.1115 -12.1115 -10.6696 -10.6696 -10.6689 -10.6689 -10.6650 -10.6650 -10.6638 -10.6638 -5.9355 -5.9355 -5.9326 -5.9326 -5.9008 -5.9008 -5.8978 -5.8978 -5.7484 -5.7484 -5.7478 -5.7478 -5.7422 -5.7422 -5.7416 -5.7416 -5.3090 -5.3090 -5.3075 -5.3075 -5.2769 -5.2769 -5.2741 -5.2741 -5.1157 -5.1157 -5.1137 -5.1137 -5.1053 -5.1053 -5.1044 -5.1044 -5.0469 -5.0469 -5.0454 -5.0454 -5.0435 -5.0435 -5.0424 -5.0424 -2.5711 -2.5711 -2.5378 -2.5378 -2.4099 -2.4099 -2.3885 -2.3885 -1.7171 -1.7171 -1.6960 -1.6960 -1.6719 -1.6719 -1.6357 -1.6357 -1.1532 -1.1532 -1.1055 -1.1055 -0.9584 -0.9584 -0.9438 -0.9438 -0.8238 -0.8238 -0.8016 -0.8016 -0.7261 -0.7261 -0.7139 -0.7139 -0.6729 -0.6729 -0.5723 -0.5723 -0.5057 -0.5057 -0.4255 -0.4255 -0.3581 -0.3581 -0.3210 -0.3210 -0.0507 -0.0507 -0.0209 -0.0209 0.0315 0.0315 0.1147 0.1147 0.1293 0.1293 0.1840 0.1840 0.2138 0.2138 0.2599 0.2599 0.3967 0.3967 0.4143 0.4143 0.5274 0.5274 0.5515 0.5515 0.5840 0.5840 0.6114 0.6114 0.8829 0.8829 0.9079 0.9079 0.9633 0.9633 0.9992 0.9992 1.0845 1.0845 1.0891 1.0891 1.1567 1.1567 1.1696 1.1696 1.3931 1.3931 1.3974 1.3974 1.4540 1.4540 1.4745 1.4745 5.6635 5.6635 5.6881 5.6881 5.8853 5.8853 5.8956 5.8956 8.5413 8.5413 8.6119 8.6119 8.7714 8.7714 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 0.9995 0.9995 0.7968 0.7968 0.7376 0.7376 0.0192 0.0192 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1477-0.0000 ( 18827 PWs) bands (ev): -12.4683 -12.4683 -12.4600 -12.4600 -12.3871 -12.3871 -12.3868 -12.3868 -12.2385 -12.2385 -12.2287 -12.2287 -12.2235 -12.2235 -12.2159 -12.2159 -12.1477 -12.1477 -12.1463 -12.1463 -12.1083 -12.1083 -12.1072 -12.1072 -10.6691 -10.6691 -10.6680 -10.6680 -10.6658 -10.6658 -10.6642 -10.6642 -5.9344 -5.9344 -5.9316 -5.9316 -5.8985 -5.8985 -5.8968 -5.8968 -5.7521 -5.7521 -5.7512 -5.7512 -5.7422 -5.7422 -5.7413 -5.7413 -5.3088 -5.3088 -5.3056 -5.3056 -5.2751 -5.2751 -5.2727 -5.2727 -5.1187 -5.1187 -5.1179 -5.1179 -5.1062 -5.1062 -5.1053 -5.1053 -5.0515 -5.0515 -5.0497 -5.0497 -5.0414 -5.0414 -5.0408 -5.0408 -2.5432 -2.5432 -2.4864 -2.4864 -2.4722 -2.4722 -2.4519 -2.4519 -1.6423 -1.6423 -1.5569 -1.5569 -1.5049 -1.5049 -1.4613 -1.4613 -1.1983 -1.1983 -1.1887 -1.1887 -1.1129 -1.1129 -1.0370 -1.0370 -0.8661 -0.8661 -0.8178 -0.8178 -0.7250 -0.7250 -0.6807 -0.6807 -0.6021 -0.6021 -0.5724 -0.5724 -0.5365 -0.5365 -0.4865 -0.4865 -0.4632 -0.4632 -0.3832 -0.3832 -0.2533 -0.2533 -0.1538 -0.1538 -0.0339 -0.0339 0.0170 0.0170 0.0715 0.0715 0.1777 0.1777 0.3213 0.3213 0.3641 0.3641 0.4325 0.4325 0.4397 0.4397 0.5289 0.5289 0.6082 0.6082 0.6699 0.6699 0.7042 0.7042 0.9189 0.9189 0.9992 0.9992 1.0541 1.0541 1.0580 1.0580 1.0953 1.0953 1.1225 1.1225 1.2012 1.2012 1.2430 1.2430 1.2917 1.2917 1.3229 1.3229 1.3861 1.3861 1.4251 1.4251 5.6833 5.6833 5.7936 5.7936 5.8211 5.8211 5.9209 5.9209 8.4399 8.4399 8.5197 8.5200 8.5511 8.5514 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 0.9995 0.9995 0.9735 0.9735 0.9650 0.9650 0.6402 0.6402 0.1944 0.1944 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1477 0.0890 ( 18829 PWs) bands (ev): -12.4662 -12.4662 -12.4620 -12.4620 -12.3872 -12.3872 -12.3870 -12.3870 -12.2369 -12.2369 -12.2327 -12.2327 -12.2198 -12.2198 -12.2167 -12.2167 -12.1474 -12.1474 -12.1467 -12.1467 -12.1081 -12.1081 -12.1075 -12.1075 -10.6692 -10.6692 -10.6688 -10.6688 -10.6649 -10.6649 -10.6642 -10.6642 -5.9340 -5.9340 -5.9322 -5.9322 -5.8984 -5.8984 -5.8969 -5.8969 -5.7520 -5.7520 -5.7514 -5.7514 -5.7421 -5.7421 -5.7415 -5.7415 -5.3080 -5.3080 -5.3064 -5.3064 -5.2746 -5.2746 -5.2732 -5.2732 -5.1189 -5.1189 -5.1177 -5.1177 -5.1061 -5.1061 -5.1054 -5.1054 -5.0514 -5.0514 -5.0498 -5.0498 -5.0413 -5.0413 -5.0409 -5.0409 -2.5371 -2.5371 -2.5145 -2.5145 -2.4534 -2.4534 -2.4485 -2.4485 -1.6252 -1.6252 -1.5828 -1.5828 -1.4951 -1.4951 -1.4731 -1.4731 -1.1794 -1.1794 -1.1578 -1.1578 -1.0958 -1.0958 -1.0335 -1.0335 -0.9020 -0.9020 -0.8702 -0.8702 -0.7259 -0.7259 -0.6985 -0.6985 -0.6421 -0.6421 -0.5602 -0.5602 -0.5189 -0.5189 -0.4676 -0.4676 -0.4382 -0.4382 -0.4092 -0.4092 -0.2131 -0.2131 -0.1637 -0.1637 0.0225 0.0225 0.0452 0.0452 0.0816 0.0816 0.1434 0.1434 0.2825 0.2825 0.2932 0.2932 0.4403 0.4403 0.4590 0.4590 0.5738 0.5738 0.6052 0.6052 0.6831 0.6831 0.6965 0.6965 0.9342 0.9342 0.9748 0.9748 1.0412 1.0412 1.0587 1.0587 1.0981 1.0981 1.1100 1.1100 1.2201 1.2201 1.2575 1.2575 1.2806 1.2806 1.3139 1.3139 1.3952 1.3952 1.4152 1.4152 5.7111 5.7111 5.7638 5.7638 5.8507 5.8507 5.8980 5.8980 8.4449 8.4450 8.4861 8.4862 8.5999 8.6003 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 0.9999 0.9999 0.9895 0.9895 0.9633 0.9633 0.5914 0.5914 0.3760 0.3760 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1031 ev ! total energy = -897.17678845 Ry Harris-Foulkes estimate = -897.17678846 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.85416778 Ry hartree contribution = 257.67390693 Ry xc contribution = -241.06060455 Ry ewald contribution = -547.93352870 Ry smearing contrib. (-TS) = -0.00239435 Ry convergence has been achieved in 15 iterations Writing output data file CdNCl3.save init_run : 7.42s CPU 7.87s WALL ( 1 calls) electrons : 287.15s CPU 297.70s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 6.00s WALL ( 1 calls) potinit : 0.23s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 230.22s CPU 232.18s WALL ( 16 calls) sum_band : 48.95s CPU 53.66s WALL ( 16 calls) v_of_rho : 0.61s CPU 0.65s WALL ( 16 calls) v_h : 0.06s CPU 0.06s WALL ( 16 calls) v_xc : 0.55s CPU 0.59s WALL ( 16 calls) newd : 6.97s CPU 10.99s WALL ( 16 calls) mix_rho : 0.41s CPU 0.43s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.81s WALL ( 528 calls) cegterg : 218.54s CPU 220.33s WALL ( 256 calls) Called by sum_band: sum_band:bec : 5.44s CPU 5.43s WALL ( 256 calls) addusdens : 5.34s CPU 9.67s WALL ( 16 calls) Called by *egterg: h_psi : 139.77s CPU 141.49s WALL ( 886 calls) s_psi : 24.07s CPU 24.10s WALL ( 886 calls) g_psi : 0.20s CPU 0.20s WALL ( 614 calls) cdiaghg : 32.65s CPU 32.75s WALL ( 854 calls) cegterg:over : 9.53s CPU 9.54s WALL ( 614 calls) cegterg:upda : 6.44s CPU 6.45s WALL ( 614 calls) cegterg:last : 3.55s CPU 3.53s WALL ( 256 calls) cdiaghg:chol : 1.67s CPU 1.62s WALL ( 854 calls) cdiaghg:inve : 1.19s CPU 1.27s WALL ( 854 calls) cdiaghg:para : 2.53s CPU 2.57s WALL ( 1708 calls) Called by h_psi: h_psi:vloc : 101.36s CPU 103.05s WALL ( 886 calls) h_psi:vnl : 37.86s CPU 37.91s WALL ( 886 calls) add_vuspsi : 19.64s CPU 19.64s WALL ( 886 calls) General routines calbec : 26.10s CPU 26.13s WALL ( 1142 calls) fft : 1.61s CPU 1.73s WALL ( 490 calls) ffts : 0.05s CPU 0.06s WALL ( 128 calls) fftw : 111.73s CPU 113.30s WALL ( 521640 calls) interpolate : 0.43s CPU 0.49s WALL ( 128 calls) Parallel routines fft_scatter : 66.79s CPU 67.04s WALL ( 522258 calls) PWSCF : 5m 5.75s CPU 5m22.65s WALL This run was terminated on: 6: 0:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=