Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:57:23 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 2484 2484 374 Max 53 53 15 2488 2488 383 Sum 1885 1885 533 89511 89511 13631 bravais-lattice index = 14 lattice parameter (alat) = 6.5762 a.u. unit-cell volume = 926.2473 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.576246 celldm(2)= 1.711782 celldm(3)= 1.902586 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 1.711782 0.000000 ) a(3) = ( 0.000000 0.000000 1.902586 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.584187 -0.000000 ) b(3) = ( 0.000000 0.000000 0.525600 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8558908 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9512931 ) 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 ) ( -0.8558908 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9512931 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8558908 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9512931 ) 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 ) ( 0.8558908 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9512931 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1314001), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2628002), wk = 0.0078125 k( 4) = ( 0.0000000 0.1460467 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1460467 0.1314001), wk = 0.0312500 k( 6) = ( 0.0000000 0.1460467 -0.2628002), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2920933 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2920933 0.1314001), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2920933 -0.2628002), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1314001), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2628002), wk = 0.0156250 k( 13) = ( 0.1250000 0.1460467 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1460467 0.1314001), wk = 0.0625000 k( 15) = ( 0.1250000 0.1460467 -0.2628002), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2920933 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2920933 0.1314001), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2920933 -0.2628002), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1314001), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2628002), wk = 0.0156250 k( 22) = ( 0.2500000 0.1460467 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1460467 0.1314001), wk = 0.0625000 k( 24) = ( 0.2500000 0.1460467 -0.2628002), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2920933 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2920933 0.1314001), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2920933 -0.2628002), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1314001), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2628002), wk = 0.0156250 k( 31) = ( 0.3750000 0.1460467 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1460467 0.1314001), wk = 0.0625000 k( 33) = ( 0.3750000 0.1460467 -0.2628002), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2920933 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2920933 0.1314001), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2920933 -0.2628002), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1314001), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2628002), wk = 0.0078125 k( 40) = ( -0.5000000 0.1460467 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1460467 0.1314001), wk = 0.0312500 k( 42) = ( -0.5000000 0.1460467 -0.2628002), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2920933 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2920933 0.1314001), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2920933 -0.2628002), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0625000 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 89511 G-vectors FFT dimensions: ( 40, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 640, 68) NL pseudopotentials 1.00 Mb ( 320, 204) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2487) G-vector shells 0.01 Mb ( 1270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 640, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99714, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs total energy = -479.39748796 Ry Harris-Foulkes estimate = -481.56432584 Ry estimated scf accuracy < 2.58013349 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.3 total cpu time spent up to now is 29.8 secs total energy = -475.11591748 Ry Harris-Foulkes estimate = -487.07690536 Ry estimated scf accuracy < 54.68292932 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.3 secs total energy = -481.09597187 Ry Harris-Foulkes estimate = -481.16361578 Ry estimated scf accuracy < 0.43731451 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 1.1 total cpu time spent up to now is 50.7 secs total energy = -481.08651386 Ry Harris-Foulkes estimate = -481.11359962 Ry estimated scf accuracy < 0.20851629 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 59.6 secs total energy = -481.07632927 Ry Harris-Foulkes estimate = -481.09590700 Ry estimated scf accuracy < 0.08776942 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.7 total cpu time spent up to now is 69.2 secs total energy = -481.08221702 Ry Harris-Foulkes estimate = -481.08521864 Ry estimated scf accuracy < 0.01206828 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 2.4 total cpu time spent up to now is 78.6 secs total energy = -481.08364698 Ry Harris-Foulkes estimate = -481.08379037 Ry estimated scf accuracy < 0.00055563 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 3.3 total cpu time spent up to now is 90.2 secs total energy = -481.08379525 Ry Harris-Foulkes estimate = -481.08381343 Ry estimated scf accuracy < 0.00007966 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.4 total cpu time spent up to now is 98.6 secs total energy = -481.08380197 Ry Harris-Foulkes estimate = -481.08380710 Ry estimated scf accuracy < 0.00002173 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 107.6 secs total energy = -481.08380446 Ry Harris-Foulkes estimate = -481.08380560 Ry estimated scf accuracy < 0.00000257 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 117.6 secs total energy = -481.08380509 Ry Harris-Foulkes estimate = -481.08380526 Ry estimated scf accuracy < 0.00000073 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.9 secs total energy = -481.08380515 Ry Harris-Foulkes estimate = -481.08380516 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 2.7 total cpu time spent up to now is 136.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11193 PWs) bands (ev): -65.2477 -65.2477 -65.2464 -65.2464 -37.3420 -37.3420 -37.3413 -37.3413 -36.4225 -36.4225 -36.4219 -36.4219 -36.2775 -36.2775 -36.2771 -36.2771 -10.7706 -10.7706 -10.2282 -10.2282 -10.0550 -10.0550 -10.0499 -10.0499 -0.6886 -0.6886 0.4602 0.4602 0.7718 0.7718 0.7855 0.7855 1.4580 1.4580 1.4648 1.4648 1.5136 1.5136 2.1104 2.1104 2.5033 2.5033 2.6511 2.6511 2.8397 2.8397 2.9030 2.9030 5.3053 5.3053 5.3169 5.3169 6.0048 6.0048 6.0401 6.0401 6.0867 6.0867 6.1331 6.1331 6.6172 6.6172 7.1208 7.1208 7.5072 7.5072 7.5217 7.5217 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 0.9994 0.9994 0.9833 0.9833 0.6599 0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1314 ( 11222 PWs) bands (ev): -65.2487 -65.2487 -65.2474 -65.2474 -37.3420 -37.3420 -37.3415 -37.3415 -36.4225 -36.4225 -36.4221 -36.4221 -36.2777 -36.2777 -36.2773 -36.2773 -10.7088 -10.7088 -10.3455 -10.3455 -10.0371 -10.0371 -10.0204 -10.0204 -0.5385 -0.5385 0.2450 0.2450 0.9504 0.9504 0.9826 0.9826 1.4546 1.4546 1.4599 1.4599 1.5889 1.5889 2.1866 2.1866 2.3058 2.3058 2.4534 2.4534 2.5889 2.5889 2.7348 2.7348 5.3898 5.3898 5.3977 5.3977 6.0492 6.0492 6.0843 6.0843 6.1589 6.1589 6.2387 6.2387 6.5553 6.5553 7.0256 7.0256 7.4784 7.4784 7.4881 7.4881 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 0.9989 0.9989 0.9859 0.9859 0.2261 0.2261 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2628 ( 11204 PWs) bands (ev): -65.2474 -65.2474 -65.2474 -65.2474 -37.3417 -37.3417 -37.3417 -37.3417 -36.4222 -36.4222 -36.4222 -36.4222 -36.2774 -36.2774 -36.2774 -36.2774 -10.5456 -10.5456 -10.5456 -10.5456 -10.0143 -10.0143 -10.0143 -10.0143 -0.1704 -0.1704 -0.1704 -0.1704 1.3701 1.3701 1.3701 1.3701 1.4567 1.4567 1.4567 1.4567 1.5607 1.5607 1.5607 1.5607 2.3646 2.3646 2.3646 2.3646 2.4658 2.4658 2.4658 2.4658 5.4598 5.4598 5.4598 5.4598 6.1046 6.1046 6.1046 6.1046 6.3375 6.3375 6.3375 6.3375 6.6612 6.6612 6.6612 6.6612 7.4530 7.4530 7.4530 7.4530 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 0.9405 0.9405 0.9405 0.9405 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 0.1460-0.0000 ( 11216 PWs) bands (ev): -65.2482 -65.2482 -65.2475 -65.2475 -37.3420 -37.3420 -37.3415 -37.3415 -36.4225 -36.4225 -36.4221 -36.4221 -36.2776 -36.2776 -36.2773 -36.2773 -10.6929 -10.6929 -10.2999 -10.2999 -10.0660 -10.0660 -10.0586 -10.0586 -0.5478 -0.5478 0.0451 0.0451 0.8024 0.8024 1.2474 1.2474 1.4399 1.4399 1.4430 1.4430 1.7498 1.7498 2.2150 2.2150 2.2688 2.2688 2.5785 2.5785 2.6352 2.6352 2.7166 2.7166 5.3852 5.3852 5.3906 5.3906 6.0402 6.0402 6.0871 6.0871 6.1571 6.1571 6.2749 6.2749 6.5548 6.5548 7.0479 7.0479 7.4643 7.4643 7.4769 7.4769 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 0.9994 0.9994 0.9827 0.9827 0.2489 0.2489 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1460 0.1314 ( 11197 PWs) bands (ev): -65.2473 -65.2473 -65.2470 -65.2470 -37.3418 -37.3418 -37.3415 -37.3415 -36.4223 -36.4223 -36.4221 -36.4221 -36.2774 -36.2774 -36.2773 -36.2773 -10.6396 -10.6396 -10.3579 -10.3579 -10.0882 -10.0882 -10.0397 -10.0397 -0.4223 -0.4223 0.0284 0.0284 0.8982 0.8982 1.3277 1.3277 1.4397 1.4397 1.4462 1.4462 1.7381 1.7381 2.1022 2.1022 2.2699 2.2699 2.3359 2.3359 2.5412 2.5412 2.7163 2.7163 5.3093 5.3093 5.4540 5.4540 6.0363 6.0363 6.1042 6.1042 6.2075 6.2075 6.3415 6.3415 6.5397 6.5397 6.9125 6.9125 7.4410 7.4410 7.5029 7.5029 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 0.9996 0.9996 0.9419 0.9419 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1460-0.2628 ( 11214 PWs) bands (ev): -65.2478 -65.2478 -65.2478 -65.2478 -37.3417 -37.3417 -37.3417 -37.3417 -36.4223 -36.4223 -36.4223 -36.4223 -36.2775 -36.2775 -36.2775 -36.2775 -10.5036 -10.5036 -10.5036 -10.5036 -10.0631 -10.0631 -10.0631 -10.0631 -0.1537 -0.1537 -0.1537 -0.1537 1.2800 1.2800 1.2800 1.2800 1.4383 1.4383 1.4383 1.4383 1.6972 1.6972 1.6972 1.6972 2.3850 2.3850 2.3850 2.3850 2.4761 2.4761 2.4761 2.4761 5.3863 5.3863 5.3863 5.3863 6.0706 6.0706 6.0706 6.0706 6.3373 6.3373 6.3373 6.3373 6.6308 6.6308 6.6308 6.6308 7.4717 7.4717 7.4717 7.4717 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 0.9948 0.9948 0.9948 0.9948 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 = 0.0000-0.2921 0.0000 ( 11172 PWs) bands (ev): -65.2463 -65.2463 -65.2463 -65.2463 -37.3415 -37.3415 -37.3415 -37.3415 -36.4220 -36.4220 -36.4220 -36.4220 -36.2772 -36.2772 -36.2772 -36.2772 -10.4980 -10.4980 -10.4980 -10.4980 -10.0674 -10.0674 -10.0674 -10.0674 -0.3061 -0.3061 -0.3061 -0.3061 1.3290 1.3290 1.3290 1.3290 1.4271 1.4271 1.4271 1.4271 1.7472 1.7472 1.7472 1.7472 2.4267 2.4267 2.4267 2.4267 2.6097 2.6097 2.6097 2.6097 5.4510 5.4510 5.4510 5.4510 6.0983 6.0983 6.0983 6.0983 6.3500 6.3500 6.3500 6.3500 6.7221 6.7221 6.7221 6.7221 7.4292 7.4292 7.4292 7.4292 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 0.9617 0.9617 0.9617 0.9617 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 = 0.0000-0.2921 0.1314 ( 11192 PWs) bands (ev): -65.2469 -65.2469 -65.2469 -65.2469 -37.3416 -37.3416 -37.3416 -37.3416 -36.4222 -36.4222 -36.4222 -36.4222 -36.2773 -36.2773 -36.2773 -36.2773 -10.4756 -10.4756 -10.4756 -10.4756 -10.0939 -10.0939 -10.0939 -10.0939 -0.2219 -0.2219 -0.2219 -0.2219 1.2165 1.2165 1.2165 1.2165 1.4257 1.4257 1.4257 1.4257 1.8938 1.8938 1.8938 1.8938 2.4135 2.4135 2.4135 2.4135 2.4856 2.4856 2.4856 2.4856 5.3807 5.3807 5.3807 5.3807 6.0695 6.0695 6.0695 6.0695 6.3347 6.3347 6.3347 6.3347 6.6711 6.6711 6.6711 6.6711 7.4603 7.4603 7.4603 7.4603 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 0.9952 0.9952 0.9952 0.9952 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 = 0.0000-0.2921-0.2628 ( 11212 PWs) bands (ev): -65.2477 -65.2477 -65.2477 -65.2477 -37.3417 -37.3417 -37.3417 -37.3417 -36.4223 -36.4223 -36.4223 -36.4223 -36.2775 -36.2775 -36.2775 -36.2775 -10.4497 -10.4497 -10.4497 -10.4497 -10.1239 -10.1239 -10.1239 -10.1239 -0.1276 -0.1276 -0.1276 -0.1276 1.1233 1.1233 1.1233 1.1233 1.4261 1.4261 1.4261 1.4261 2.0501 2.0501 2.0501 2.0501 2.2831 2.2831 2.2831 2.2831 2.4417 2.4417 2.4417 2.4417 5.3027 5.3027 5.3027 5.3027 6.0384 6.0384 6.0384 6.0384 6.3145 6.3145 6.3145 6.3145 6.6462 6.6462 6.6462 6.6462 7.4899 7.4899 7.4899 7.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 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 = 0.1250-0.0000-0.0000 ( 11183 PWs) bands (ev): -65.2473 -65.2473 -65.2460 -65.2460 -37.3426 -37.3426 -37.3420 -37.3420 -36.4234 -36.4234 -36.4228 -36.4228 -36.2784 -36.2784 -36.2781 -36.2781 -10.6983 -10.6983 -10.1885 -10.1885 -10.0370 -10.0370 -10.0324 -10.0324 -0.5675 -0.5675 0.5365 0.5365 0.7186 0.7186 0.8880 0.8880 1.1865 1.1865 1.4576 1.4576 1.6484 1.6484 1.7239 1.7239 2.1480 2.1480 2.5318 2.5318 2.7136 2.7136 2.8028 2.8028 5.4894 5.4894 5.5118 5.5118 5.9915 5.9915 6.0317 6.0317 6.0996 6.0996 6.2068 6.2068 6.5783 6.5783 7.0890 7.0890 7.3615 7.3615 7.3796 7.3796 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 0.9997 0.9997 0.9579 0.9579 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1314 ( 11202 PWs) bands (ev): -65.2478 -65.2478 -65.2466 -65.2466 -37.3427 -37.3427 -37.3421 -37.3421 -36.4235 -36.4235 -36.4230 -36.4230 -36.2786 -36.2786 -36.2782 -36.2782 -10.6399 -10.6399 -10.2988 -10.2988 -10.0204 -10.0204 -10.0043 -10.0043 -0.4197 -0.4197 0.3325 0.3325 0.8399 0.8399 1.0789 1.0789 1.2349 1.2349 1.4051 1.4051 1.6669 1.6669 1.8290 1.8290 1.9759 1.9759 2.3758 2.3758 2.5356 2.5356 2.6700 2.6700 5.5971 5.5971 5.6123 5.6123 5.9989 5.9989 6.0949 6.0949 6.1344 6.1344 6.2668 6.2668 6.5270 6.5270 6.9040 6.9040 7.3440 7.3440 7.4398 7.4398 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 0.9698 0.9698 0.6376 0.6376 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2628 ( 11228 PWs) bands (ev): -65.2480 -65.2480 -65.2480 -65.2480 -37.3425 -37.3425 -37.3425 -37.3425 -36.4234 -36.4234 -36.4234 -36.4234 -36.2786 -36.2786 -36.2785 -36.2785 -10.4863 -10.4863 -10.4861 -10.4861 -9.9994 -9.9994 -9.9987 -9.9987 -0.0628 -0.0628 -0.0605 -0.0605 1.1462 1.1462 1.1589 1.1589 1.4012 1.4012 1.4304 1.4304 1.5557 1.5557 1.5761 1.5761 2.0889 2.0889 2.1235 2.1235 2.4529 2.4529 2.4693 2.4693 5.6896 5.6896 5.6923 5.6923 6.0745 6.0745 6.0910 6.0910 6.2701 6.2701 6.2865 6.2865 6.6012 6.6012 6.6087 6.6087 7.3608 7.3608 7.3654 7.3654 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 0.9931 0.9931 0.9772 0.9772 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1460-0.0000 ( 11207 PWs) bands (ev): -65.2477 -65.2477 -65.2471 -65.2471 -37.3426 -37.3426 -37.3423 -37.3423 -36.4235 -36.4235 -36.4231 -36.4231 -36.2785 -36.2785 -36.2783 -36.2783 -10.6245 -10.6245 -10.2536 -10.2536 -10.0492 -10.0492 -10.0409 -10.0409 -0.4318 -0.4318 0.1293 0.1293 0.8254 0.8254 1.1074 1.1074 1.3313 1.3313 1.4744 1.4744 1.6330 1.6330 1.9448 1.9448 1.9895 1.9895 2.4294 2.4294 2.6006 2.6006 2.6474 2.6474 5.5758 5.5758 5.6136 5.6136 6.0066 6.0066 6.0577 6.0577 6.1326 6.1326 6.3143 6.3143 6.5321 6.5321 6.9024 6.9024 7.3490 7.3490 7.4009 7.4009 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 0.9980 0.9980 0.6674 0.6674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1460 0.1314 ( 11202 PWs) bands (ev): -65.2473 -65.2473 -65.2471 -65.2471 -37.3425 -37.3425 -37.3423 -37.3423 -36.4234 -36.4234 -36.4231 -36.4231 -36.2785 -36.2785 -36.2782 -36.2782 -10.5740 -10.5740 -10.3081 -10.3081 -10.0696 -10.0696 -10.0235 -10.0235 -0.3139 -0.3139 0.1101 0.1101 0.8237 0.8237 1.1782 1.1782 1.3515 1.3515 1.5139 1.5139 1.6879 1.6879 1.8305 1.8305 2.0394 2.0394 2.2935 2.2935 2.4053 2.4053 2.6291 2.6291 5.4969 5.4969 5.6827 5.6827 6.0126 6.0126 6.0956 6.0956 6.1769 6.1769 6.3321 6.3321 6.5251 6.5251 6.8124 6.8124 7.3500 7.3500 7.3948 7.3948 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 0.9999 0.9999 0.9683 0.9683 0.0718 0.0718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1460-0.2628 ( 11210 PWs) bands (ev): -65.2475 -65.2475 -65.2475 -65.2475 -37.3425 -37.3425 -37.3424 -37.3424 -36.4233 -36.4233 -36.4233 -36.4233 -36.2785 -36.2785 -36.2784 -36.2784 -10.4457 -10.4457 -10.4455 -10.4455 -10.0458 -10.0458 -10.0452 -10.0452 -0.0623 -0.0623 -0.0611 -0.0611 1.0003 1.0003 1.0048 1.0048 1.5478 1.5478 1.5669 1.5669 1.7250 1.7250 1.7318 1.7318 2.0303 2.0303 2.0467 2.0467 2.4420 2.4420 2.4430 2.4430 5.5907 5.5907 5.5926 5.5926 6.0478 6.0478 6.0601 6.0601 6.2842 6.2842 6.2968 6.2968 6.6383 6.6383 6.6420 6.6420 7.3498 7.3498 7.3524 7.3524 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 0.9990 0.9990 0.9976 0.9976 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 = 0.1250-0.2921 0.0000 ( 11186 PWs) bands (ev): -65.2466 -65.2466 -65.2466 -65.2466 -37.3424 -37.3424 -37.3423 -37.3423 -36.4232 -36.4232 -36.4231 -36.4231 -36.2783 -36.2783 -36.2782 -36.2782 -10.4398 -10.4398 -10.4398 -10.4398 -10.0506 -10.0506 -10.0499 -10.0499 -0.1976 -0.1976 -0.1966 -0.1966 1.0957 1.0957 1.1169 1.1169 1.4405 1.4405 1.4723 1.4723 1.7070 1.7070 1.7539 1.7539 2.0642 2.0642 2.1071 2.1071 2.6136 2.6136 2.6257 2.6257 5.6670 5.6670 5.6720 5.6720 6.0612 6.0612 6.0817 6.0817 6.2832 6.2832 6.2887 6.2887 6.6276 6.6276 6.6448 6.6448 7.3608 7.3608 7.3619 7.3619 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 0.9974 0.9974 0.9884 0.9884 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 = 0.1250-0.2921 0.1314 ( 11204 PWs) bands (ev): -65.2472 -65.2472 -65.2472 -65.2472 -37.3424 -37.3424 -37.3424 -37.3424 -36.4233 -36.4233 -36.4233 -36.4233 -36.2784 -36.2784 -36.2784 -36.2784 -10.4180 -10.4180 -10.4180 -10.4180 -10.0757 -10.0757 -10.0752 -10.0752 -0.1290 -0.1290 -0.1280 -0.1280 0.9754 0.9754 0.9845 0.9845 1.5298 1.5298 1.5357 1.5357 1.8531 1.8531 1.8864 1.8864 2.0445 2.0445 2.0886 2.0886 2.4600 2.4600 2.4717 2.4717 5.5784 5.5784 5.5794 5.5794 6.0464 6.0464 6.0582 6.0582 6.2852 6.2852 6.2854 6.2854 6.6582 6.6582 6.6677 6.6677 7.3430 7.3430 7.3435 7.3435 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 0.9991 0.9991 0.9979 0.9979 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 = 0.1250-0.2921-0.2628 ( 11208 PWs) bands (ev): -65.2474 -65.2474 -65.2474 -65.2474 -37.3424 -37.3424 -37.3424 -37.3424 -36.4233 -36.4233 -36.4233 -36.4233 -36.2784 -36.2784 -36.2784 -36.2784 -10.3925 -10.3925 -10.3925 -10.3925 -10.1044 -10.1044 -10.1044 -10.1044 -0.0509 -0.0509 -0.0509 -0.0509 0.8700 0.8700 0.8700 0.8700 1.6300 1.6300 1.6300 1.6300 1.9792 1.9792 1.9792 1.9792 2.1244 2.1244 2.1244 2.1244 2.2220 2.2220 2.2220 2.2220 5.4883 5.4883 5.4883 5.4883 6.0345 6.0345 6.0345 6.0345 6.2898 6.2898 6.2898 6.2898 6.6765 6.6765 6.6765 6.6765 7.3425 7.3425 7.3425 7.3425 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 0.9996 0.9996 0.9996 0.9996 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 = 0.2500-0.0000-0.0000 ( 11181 PWs) bands (ev): -65.2478 -65.2478 -65.2447 -65.2447 -37.3445 -37.3445 -37.3437 -37.3437 -36.4259 -36.4259 -36.4255 -36.4255 -36.2808 -36.2808 -36.2803 -36.2803 -10.5073 -10.5073 -10.0995 -10.0995 -9.9929 -9.9929 -9.9896 -9.9896 -0.2565 -0.2565 0.6130 0.6130 0.7128 0.7128 0.8115 0.8115 0.9390 0.9390 1.1583 1.1583 1.2243 1.2243 1.4842 1.4842 1.7119 1.7119 2.4188 2.4188 2.4968 2.4968 2.5537 2.5537 5.7874 5.7874 5.8038 5.8038 5.8497 5.8497 6.1224 6.1224 6.1681 6.1681 6.2670 6.2670 6.5653 6.5653 6.9129 6.9129 7.2790 7.2790 7.2993 7.2993 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 0.8099 0.8099 0.1291 0.1291 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1314 ( 11181 PWs) bands (ev): -65.2469 -65.2469 -65.2454 -65.2454 -37.3443 -37.3443 -37.3438 -37.3438 -36.4258 -36.4258 -36.4255 -36.4255 -36.2807 -36.2807 -36.2804 -36.2804 -10.4593 -10.4593 -10.1860 -10.1860 -9.9807 -9.9807 -9.9679 -9.9679 -0.1227 -0.1227 0.5380 0.5380 0.5769 0.5769 0.9035 0.9035 0.9573 0.9573 0.9987 0.9987 1.3459 1.3459 1.6495 1.6495 1.7087 1.7087 2.3281 2.3281 2.4314 2.4314 2.4811 2.4811 5.8281 5.8281 5.9033 5.9033 5.9214 5.9214 6.0956 6.0956 6.1536 6.1536 6.2669 6.2669 6.5255 6.5255 6.7066 6.7066 7.3140 7.3140 7.4731 7.4731 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 0.9683 0.9683 0.3008 0.3008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2628 ( 11186 PWs) bands (ev): -65.2463 -65.2463 -65.2463 -65.2463 -37.3441 -37.3441 -37.3441 -37.3441 -36.4258 -36.4258 -36.4256 -36.4256 -36.2807 -36.2807 -36.2805 -36.2805 -10.3348 -10.3348 -10.3346 -10.3346 -9.9650 -9.9650 -9.9640 -9.9640 0.2044 0.2044 0.2093 0.2093 0.6664 0.6664 0.6780 0.6780 0.9748 0.9748 0.9885 0.9885 1.6132 1.6132 1.6215 1.6215 1.9899 1.9899 2.0065 2.0065 2.3796 2.3796 2.3868 2.3868 5.9329 5.9329 5.9601 5.9601 6.0549 6.0549 6.0609 6.0609 6.1789 6.1789 6.2014 6.2014 6.4976 6.4976 6.5139 6.5139 7.4472 7.4472 7.4494 7.4494 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 0.9984 0.9984 0.9975 0.9975 0.0627 0.0627 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1460-0.0000 ( 11194 PWs) bands (ev): -65.2469 -65.2469 -65.2463 -65.2463 -37.3444 -37.3444 -37.3440 -37.3440 -36.4259 -36.4259 -36.4257 -36.4257 -36.2808 -36.2808 -36.2805 -36.2805 -10.4452 -10.4452 -10.1425 -10.1425 -10.0110 -10.0110 -9.9984 -9.9984 -0.1387 -0.1387 0.3209 0.3209 0.7786 0.7786 0.8470 0.8470 0.9269 0.9269 1.0694 1.0694 1.4204 1.4204 1.4982 1.4982 1.7888 1.7888 2.2699 2.2699 2.4860 2.4860 2.6146 2.6146 5.8350 5.8350 5.8908 5.8908 5.9486 5.9486 6.0439 6.0439 6.1557 6.1557 6.2354 6.2354 6.5753 6.5753 6.6758 6.6758 7.3293 7.3293 7.4336 7.4336 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 0.9993 0.9993 0.2687 0.2687 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1460 0.1314 ( 11195 PWs) bands (ev): -65.2472 -65.2472 -65.2461 -65.2461 -37.3443 -37.3443 -37.3440 -37.3440 -36.4259 -36.4259 -36.4257 -36.4257 -36.2808 -36.2808 -36.2805 -36.2805 -10.4037 -10.4037 -10.1867 -10.1867 -10.0242 -10.0242 -9.9865 -9.9865 -0.0616 -0.0616 0.2622 0.2622 0.6606 0.6606 0.8159 0.8159 0.9845 0.9845 1.1145 1.1145 1.5121 1.5121 1.6174 1.6174 1.8140 1.8140 2.1910 2.1910 2.4294 2.4294 2.5197 2.5197 5.7944 5.7944 5.8943 5.8943 6.0193 6.0193 6.0949 6.0949 6.1233 6.1233 6.2167 6.2167 6.5106 6.5106 6.7305 6.7305 7.2756 7.2756 7.4780 7.4780 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 0.9999 0.9999 0.9698 0.9698 0.7996 0.7996 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1460-0.2628 ( 11192 PWs) bands (ev): -65.2466 -65.2466 -65.2466 -65.2466 -37.3442 -37.3442 -37.3441 -37.3441 -36.4258 -36.4258 -36.4257 -36.4257 -36.2807 -36.2807 -36.2806 -36.2806 -10.2989 -10.2989 -10.2986 -10.2986 -10.0042 -10.0042 -10.0034 -10.0034 0.1168 0.1168 0.1171 0.1171 0.6453 0.6453 0.6471 0.6471 1.0922 1.0922 1.1127 1.1127 1.7215 1.7215 1.7339 1.7339 1.9414 1.9414 1.9475 1.9475 2.3776 2.3776 2.3792 2.3792 5.8905 5.8905 5.8924 5.8924 5.9738 5.9738 6.0032 6.0032 6.1882 6.1882 6.2168 6.2168 6.6181 6.6181 6.6238 6.6238 7.3670 7.3670 7.3682 7.3682 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 0.0327 0.0327 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2921 0.0000 ( 11234 PWs) bands (ev): -65.2480 -65.2480 -65.2480 -65.2480 -37.3444 -37.3444 -37.3443 -37.3443 -36.4261 -36.4261 -36.4260 -36.4260 -36.2810 -36.2810 -36.2807 -36.2807 -10.2915 -10.2915 -10.2915 -10.2915 -10.0114 -10.0114 -10.0103 -10.0103 0.0777 0.0777 0.0821 0.0821 0.7869 0.7869 0.7971 0.7971 0.9445 0.9445 0.9559 0.9559 1.6296 1.6296 1.6337 1.6337 1.8834 1.8834 1.8954 1.8954 2.6047 2.6047 2.6064 2.6064 5.9144 5.9144 5.9148 5.9148 6.0663 6.0663 6.0788 6.0788 6.1281 6.1281 6.1446 6.1446 6.5086 6.5086 6.5308 6.5308 7.4508 7.4508 7.4520 7.4520 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 0.9962 0.9962 0.9906 0.9906 0.7363 0.7363 0.4546 0.4546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2921 0.1314 ( 11210 PWs) bands (ev): -65.2472 -65.2472 -65.2472 -65.2472 -37.3443 -37.3443 -37.3442 -37.3442 -36.4259 -36.4259 -36.4259 -36.4259 -36.2808 -36.2808 -36.2806 -36.2806 -10.2724 -10.2724 -10.2723 -10.2723 -10.0322 -10.0322 -10.0314 -10.0314 0.0675 0.0675 0.0701 0.0701 0.6592 0.6592 0.6628 0.6628 1.1090 1.1090 1.1226 1.1226 1.7223 1.7223 1.7247 1.7247 1.9001 1.9001 1.9036 1.9036 2.4886 2.4886 2.4920 2.4920 5.8627 5.8627 5.8666 5.8666 6.0205 6.0205 6.0254 6.0254 6.1562 6.1562 6.1641 6.1641 6.6239 6.6239 6.6376 6.6376 7.3612 7.3612 7.3623 7.3623 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 0.9999 0.9999 0.9998 0.9998 0.2622 0.2622 0.1661 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2921-0.2628 ( 11184 PWs) bands (ev): -65.2463 -65.2463 -65.2463 -65.2463 -37.3441 -37.3441 -37.3441 -37.3441 -36.4257 -36.4257 -36.4257 -36.4257 -36.2806 -36.2806 -36.2806 -36.2806 -10.2491 -10.2491 -10.2491 -10.2491 -10.0568 -10.0568 -10.0568 -10.0568 0.0642 0.0642 0.0642 0.0642 0.5726 0.5726 0.5726 0.5726 1.2446 1.2446 1.2446 1.2446 1.7824 1.7824 1.7824 1.7824 2.0005 2.0005 2.0005 2.0005 2.3102 2.3102 2.3102 2.3102 5.7941 5.7941 5.7941 5.7941 6.0450 6.0450 6.0450 6.0450 6.1401 6.1401 6.1401 6.1401 6.7450 6.7450 6.7450 6.7450 7.2651 7.2651 7.2651 7.2651 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 0.9992 0.9992 0.9992 0.9992 0.5363 0.5363 0.5363 0.5363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 11142 PWs) bands (ev): -65.2453 -65.2453 -65.2440 -65.2440 -37.3459 -37.3459 -37.3455 -37.3455 -36.4282 -36.4282 -36.4280 -36.4280 -36.2827 -36.2827 -36.2823 -36.2823 -10.2715 -10.2715 -10.0399 -10.0399 -9.9480 -9.9480 -9.9463 -9.9463 -0.0827 -0.0827 0.3056 0.3056 0.4595 0.4595 0.6007 0.6007 0.8012 0.8012 0.8403 0.8403 1.4545 1.4545 1.4740 1.4740 1.6551 1.6551 2.1391 2.1391 2.2143 2.2143 2.4467 2.4467 5.7123 5.7123 5.9423 5.9423 6.1246 6.1246 6.1758 6.1758 6.2360 6.2360 6.2480 6.2480 6.6124 6.6124 6.6233 6.6233 7.4369 7.4369 7.4477 7.4477 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 0.7837 0.7837 0.0773 0.0773 0.0010 0.0010 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1314 ( 11165 PWs) bands (ev): -65.2462 -65.2462 -65.2446 -65.2446 -37.3460 -37.3460 -37.3457 -37.3457 -36.4285 -36.4285 -36.4281 -36.4281 -36.2828 -36.2828 -36.2824 -36.2824 -10.2412 -10.2412 -10.0811 -10.0811 -9.9436 -9.9436 -9.9409 -9.9409 -0.1079 -0.1079 0.1545 0.1545 0.4682 0.4682 0.6872 0.6872 0.7270 0.7270 0.9265 0.9265 1.4565 1.4565 1.4745 1.4745 1.8271 1.8271 2.1501 2.1501 2.2016 2.2016 2.4250 2.4250 5.6789 5.6789 5.8930 5.8930 6.0953 6.0953 6.1456 6.1456 6.2657 6.2657 6.2843 6.2843 6.5567 6.5567 6.5862 6.5862 7.5262 7.5262 7.6129 7.6129 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 0.9689 0.9689 0.4370 0.4370 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2628 ( 11174 PWs) bands (ev): -65.2457 -65.2457 -65.2457 -65.2457 -37.3459 -37.3459 -37.3459 -37.3459 -36.4286 -36.4286 -36.4281 -36.4281 -36.2829 -36.2829 -36.2824 -36.2824 -10.1652 -10.1652 -10.1649 -10.1649 -9.9392 -9.9392 -9.9384 -9.9384 -0.0548 -0.0548 -0.0446 -0.0446 0.5400 0.5400 0.5727 0.5727 0.8623 0.8623 0.9088 0.9088 1.4605 1.4605 1.4815 1.4815 2.0956 2.0956 2.0986 2.0986 2.2753 2.2753 2.2761 2.2761 5.7132 5.7132 5.7331 5.7331 6.1466 6.1466 6.1650 6.1650 6.2541 6.2541 6.2779 6.2779 6.5230 6.5230 6.5467 6.5467 7.6966 7.6966 7.6985 7.6985 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 0.4175 0.4175 0.1566 0.1566 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1460-0.0000 ( 11179 PWs) bands (ev): -65.2461 -65.2461 -65.2458 -65.2458 -37.3460 -37.3460 -37.3458 -37.3458 -36.4285 -36.4285 -36.4282 -36.4282 -36.2829 -36.2829 -36.2825 -36.2825 -10.2283 -10.2283 -10.0422 -10.0422 -9.9797 -9.9797 -9.9583 -9.9583 -0.0261 -0.0261 0.2478 0.2478 0.4278 0.4278 0.4749 0.4749 0.8024 0.8024 0.9508 0.9508 1.3987 1.3987 1.4585 1.4585 1.6908 1.6908 1.9731 1.9731 2.3805 2.3805 2.6126 2.6126 5.7237 5.7237 5.9451 5.9451 6.0136 6.0136 6.1173 6.1173 6.2266 6.2266 6.2606 6.2606 6.5499 6.5499 6.6445 6.6445 7.5358 7.5358 7.6069 7.6069 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 0.9999 0.9999 0.8608 0.8608 0.0020 0.0020 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1460 0.1314 ( 11182 PWs) bands (ev): -65.2467 -65.2467 -65.2453 -65.2453 -37.3461 -37.3461 -37.3458 -37.3458 -36.4286 -36.4286 -36.4282 -36.4282 -36.2829 -36.2829 -36.2825 -36.2825 -10.2024 -10.2024 -10.0710 -10.0710 -9.9780 -9.9780 -9.9576 -9.9576 -0.1097 -0.1097 0.0874 0.0874 0.4696 0.4696 0.5610 0.5610 0.7657 0.7657 1.0042 1.0042 1.4309 1.4309 1.4873 1.4873 1.8291 1.8291 2.0218 2.0218 2.3811 2.3811 2.5653 2.5653 5.7110 5.7110 5.8944 5.8944 6.0771 6.0771 6.1410 6.1410 6.1635 6.1635 6.2626 6.2626 6.5416 6.5416 6.6803 6.6803 7.4408 7.4408 7.7055 7.7055 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 0.9917 0.9917 0.5200 0.5200 0.1725 0.1725 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1460-0.2628 ( 11188 PWs) bands (ev): -65.2461 -65.2461 -65.2461 -65.2461 -37.3460 -37.3460 -37.3460 -37.3460 -36.4285 -36.4285 -36.4283 -36.4283 -36.2829 -36.2829 -36.2826 -36.2826 -10.1384 -10.1384 -10.1382 -10.1382 -9.9667 -9.9667 -9.9661 -9.9661 -0.1036 -0.1036 -0.0977 -0.0977 0.5036 0.5036 0.5220 0.5220 0.9094 0.9094 0.9430 0.9430 1.4759 1.4759 1.4950 1.4950 2.0485 2.0485 2.0505 2.0505 2.4222 2.4222 2.4260 2.4260 5.7653 5.7653 5.7818 5.7818 6.0895 6.0895 6.1027 6.1027 6.2359 6.2359 6.2591 6.2591 6.5928 6.5928 6.6062 6.6062 7.5854 7.5854 7.5870 7.5870 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 0.9795 0.9795 0.9477 0.9477 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2921-0.0000 ( 11212 PWs) bands (ev): -65.2471 -65.2471 -65.2471 -65.2471 -37.3462 -37.3462 -37.3461 -37.3461 -36.4288 -36.4288 -36.4284 -36.4284 -36.2831 -36.2831 -36.2826 -36.2826 -10.1239 -10.1239 -10.1235 -10.1235 -9.9824 -9.9824 -9.9813 -9.9813 0.1037 0.1037 0.1129 0.1129 0.3870 0.3870 0.4179 0.4179 0.8618 0.8618 0.9096 0.9096 1.4103 1.4103 1.4291 1.4291 1.7826 1.7826 1.8010 1.8010 2.6245 2.6245 2.6415 2.6415 5.7891 5.7891 5.7916 5.7916 6.0185 6.0185 6.0463 6.0463 6.2445 6.2445 6.2535 6.2535 6.5674 6.5674 6.5758 6.5758 7.7096 7.7096 7.7097 7.7097 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 0.9999 0.9999 0.9991 0.9991 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2921 0.1314 ( 11176 PWs) bands (ev): -65.2458 -65.2458 -65.2458 -65.2458 -37.3460 -37.3460 -37.3459 -37.3459 -36.4285 -36.4285 -36.4283 -36.4283 -36.2828 -36.2828 -36.2825 -36.2825 -10.1121 -10.1121 -10.1119 -10.1119 -9.9939 -9.9939 -9.9931 -9.9931 -0.0354 -0.0354 -0.0311 -0.0311 0.4229 0.4229 0.4424 0.4424 0.9238 0.9238 0.9589 0.9589 1.4643 1.4643 1.4799 1.4799 1.8865 1.8865 1.9035 1.9035 2.5842 2.5842 2.5996 2.5996 5.8219 5.8219 5.8308 5.8308 6.0122 6.0122 6.0441 6.0441 6.2247 6.2247 6.2342 6.2342 6.6211 6.6211 6.6302 6.6302 7.5847 7.5847 7.5861 7.5861 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 0.9999 0.9999 0.9993 0.9993 0.0023 0.0023 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2921-0.2628 ( 11176 PWs) bands (ev): -65.2458 -65.2458 -65.2458 -65.2458 -37.3459 -37.3459 -37.3459 -37.3459 -36.4284 -36.4284 -36.4284 -36.4284 -36.2827 -36.2827 -36.2827 -36.2827 -10.0973 -10.0973 -10.0973 -10.0973 -10.0082 -10.0082 -10.0082 -10.0082 -0.1274 -0.1274 -0.1274 -0.1274 0.4099 0.4099 0.4099 0.4099 1.0096 1.0096 1.0096 1.0096 1.5055 1.5055 1.5055 1.5055 2.0415 2.0415 2.0415 2.0415 2.5189 2.5189 2.5189 2.5189 5.8492 5.8492 5.8492 5.8492 6.0792 6.0792 6.0792 6.0792 6.1503 6.1503 6.1503 6.1503 6.7085 6.7085 6.7085 6.7085 7.4392 7.4392 7.4392 7.4392 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 0.9903 0.9903 0.9903 0.9903 0.3548 0.3548 0.3548 0.3548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11182 PWs) bands (ev): -65.2459 -65.2459 -65.2459 -65.2459 -37.3467 -37.3467 -37.3467 -37.3467 -36.4295 -36.4295 -36.4295 -36.4295 -36.2836 -36.2836 -36.2836 -36.2836 -10.0920 -10.0920 -10.0920 -10.0920 -9.9287 -9.9287 -9.9287 -9.9287 -0.1174 -0.1174 -0.1174 -0.1174 0.6897 0.6897 0.6897 0.6897 0.7428 0.7428 0.7428 0.7428 1.3414 1.3414 1.3414 1.3414 2.0904 2.0904 2.0904 2.0904 2.1202 2.1202 2.1202 2.1202 5.7842 5.7842 5.7842 5.7842 6.2407 6.2407 6.2407 6.2407 6.2981 6.2981 6.2981 6.2981 6.5141 6.5141 6.5141 6.5141 7.5491 7.5491 7.5491 7.5491 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 0.0007 0.0007 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 k =-0.5000 0.0000 0.1314 ( 11156 PWs) bands (ev): -65.2450 -65.2450 -65.2450 -65.2450 -37.3466 -37.3466 -37.3465 -37.3465 -36.4295 -36.4295 -36.4292 -36.4292 -36.2836 -36.2836 -36.2833 -36.2833 -10.0876 -10.0876 -10.0869 -10.0869 -9.9331 -9.9331 -9.9331 -9.9331 -0.2264 -0.2264 -0.2198 -0.2198 0.6505 0.6505 0.6842 0.6842 0.8346 0.8346 0.8846 0.8846 1.3273 1.3273 1.3470 1.3470 2.0995 2.0995 2.1099 2.1099 2.1860 2.1860 2.2018 2.2018 5.6910 5.6910 5.7038 5.7038 6.1808 6.1808 6.2098 6.2098 6.3005 6.3005 6.3308 6.3308 6.5381 6.5381 6.5585 6.5585 7.6797 7.6797 7.6833 7.6833 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 0.0551 0.0551 0.0068 0.0068 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 0.0000-0.2628 ( 11148 PWs) bands (ev): -65.2447 -65.2447 -65.2447 -65.2447 -37.3465 -37.3465 -37.3465 -37.3465 -36.4296 -36.4296 -36.4291 -36.4291 -36.2837 -36.2837 -36.2831 -36.2831 -10.0827 -10.0827 -10.0816 -10.0816 -9.9378 -9.9378 -9.9378 -9.9378 -0.3130 -0.3130 -0.3055 -0.3055 0.6370 0.6370 0.6702 0.6702 0.9198 0.9198 0.9746 0.9746 1.3128 1.3128 1.3403 1.3403 2.1227 2.1227 2.1432 2.1432 2.2570 2.2570 2.2734 2.2734 5.5967 5.5967 5.6140 5.6140 6.1500 6.1500 6.1728 6.1728 6.3073 6.3073 6.3341 6.3341 6.5660 6.5660 6.5903 6.5903 7.8379 7.8379 7.8399 7.8399 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 0.3587 0.3587 0.0949 0.0949 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 0.1460 0.0000 ( 11184 PWs) bands (ev): -65.2461 -65.2461 -65.2461 -65.2461 -37.3468 -37.3468 -37.3467 -37.3467 -36.4298 -36.4298 -36.4294 -36.4294 -36.2838 -36.2838 -36.2833 -36.2833 -10.0696 -10.0696 -10.0689 -10.0689 -9.9519 -9.9519 -9.9514 -9.9514 -0.1276 -0.1276 -0.1237 -0.1237 0.5093 0.5093 0.5331 0.5331 0.9142 0.9142 0.9584 0.9584 1.2911 1.2911 1.3081 1.3081 1.8073 1.8073 1.8252 1.8252 2.4666 2.4666 2.4779 2.4779 5.7473 5.7473 5.7559 5.7559 6.0829 6.0829 6.1219 6.1219 6.2840 6.2840 6.3071 6.3071 6.5977 6.5977 6.6004 6.6004 7.6944 7.6944 7.6948 7.6948 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 0.9873 0.9873 0.8157 0.8157 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 0.1460 0.1314 ( 11184 PWs) bands (ev): -65.2460 -65.2460 -65.2460 -65.2460 -37.3468 -37.3468 -37.3467 -37.3467 -36.4297 -36.4297 -36.4294 -36.4294 -36.2837 -36.2837 -36.2834 -36.2834 -10.0691 -10.0691 -10.0633 -10.0633 -9.9571 -9.9571 -9.9510 -9.9510 -0.2694 -0.2694 -0.1903 -0.1903 0.5296 0.5296 0.5522 0.5522 0.8586 0.8586 1.0439 1.0439 1.3046 1.3046 1.3342 1.3342 1.8710 1.8710 2.0030 2.0030 2.4725 2.4725 2.4903 2.4903 5.6609 5.6609 5.7638 5.7638 6.0971 6.0971 6.1691 6.1691 6.2768 6.2768 6.3115 6.3115 6.5869 6.5869 6.6014 6.6014 7.5582 7.5582 7.8382 7.8382 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 0.9646 0.9646 0.1212 0.1212 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1460-0.2628 ( 11192 PWs) bands (ev): -65.2462 -65.2462 -65.2462 -65.2462 -37.3468 -37.3468 -37.3468 -37.3468 -36.4298 -36.4298 -36.4294 -36.4294 -36.2838 -36.2838 -36.2833 -36.2833 -10.0636 -10.0636 -10.0627 -10.0627 -9.9566 -9.9566 -9.9564 -9.9564 -0.3203 -0.3203 -0.3156 -0.3156 0.5261 0.5261 0.5398 0.5398 0.9590 0.9590 0.9937 0.9937 1.3204 1.3204 1.3445 1.3445 2.0765 2.0765 2.0766 2.0766 2.4812 2.4812 2.4841 2.4841 5.6573 5.6573 5.6721 5.6721 6.1495 6.1495 6.1631 6.1631 6.2913 6.2913 6.3087 6.3087 6.5719 6.5719 6.5917 6.5917 7.7154 7.7154 7.7171 7.7171 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 0.3677 0.3677 0.1757 0.1757 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 =-0.5000-0.2921 0.0000 ( 11200 PWs) bands (ev): -65.2467 -65.2467 -65.2467 -65.2467 -37.3469 -37.3469 -37.3468 -37.3468 -36.4297 -36.4297 -36.4295 -36.4295 -36.2839 -36.2839 -36.2835 -36.2835 -10.0270 -10.0270 -10.0253 -10.0253 -9.9949 -9.9949 -9.9949 -9.9949 -0.1418 -0.1418 -0.1372 -0.1372 0.4525 0.4525 0.4759 0.4759 1.0071 1.0071 1.0588 1.0588 1.2474 1.2474 1.2672 1.2672 1.6820 1.6820 1.6990 1.6990 2.6652 2.6652 2.6866 2.6866 5.6930 5.6930 5.6993 5.6993 6.0075 6.0075 6.0398 6.0398 6.2852 6.2852 6.3040 6.3040 6.6277 6.6277 6.6283 6.6283 7.8614 7.8614 7.8620 7.8620 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 0.9999 0.9999 0.9995 0.9995 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 =-0.5000-0.2921 0.1314 ( 11212 PWs) bands (ev): -65.2469 -65.2469 -65.2469 -65.2469 -37.3469 -37.3469 -37.3468 -37.3468 -36.4299 -36.4299 -36.4296 -36.4296 -36.2839 -36.2839 -36.2835 -36.2835 -10.0296 -10.0296 -10.0286 -10.0286 -9.9912 -9.9912 -9.9910 -9.9910 -0.2340 -0.2340 -0.2304 -0.2304 0.4156 0.4156 0.4328 0.4328 1.0091 1.0091 1.0476 1.0476 1.2970 1.2970 1.3142 1.3142 1.8732 1.8732 1.8905 1.8905 2.6458 2.6458 2.6646 2.6646 5.7191 5.7191 5.7276 5.7276 6.0431 6.0431 6.0791 6.0791 6.2799 6.2799 6.2999 6.2999 6.6209 6.6209 6.6237 6.6237 7.7204 7.7204 7.7221 7.7221 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 0.9993 0.9993 0.9904 0.9904 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 =-0.5000-0.2921-0.2628 ( 11200 PWs) bands (ev): -65.2463 -65.2463 -65.2463 -65.2463 -37.3468 -37.3468 -37.3468 -37.3468 -36.4297 -36.4297 -36.4297 -36.4297 -36.2836 -36.2836 -36.2836 -36.2836 -10.0316 -10.0316 -10.0316 -10.0316 -9.9878 -9.9878 -9.9878 -9.9878 -0.3103 -0.3103 -0.3103 -0.3103 0.3729 0.3729 0.3729 0.3729 1.0553 1.0553 1.0553 1.0553 1.3332 1.3332 1.3332 1.3332 2.0827 2.0827 2.0827 2.0827 2.6136 2.6136 2.6136 2.6136 5.7502 5.7502 5.7502 5.7502 6.1088 6.1088 6.1088 6.1088 6.2869 6.2869 6.2869 6.2869 6.6247 6.6247 6.6247 6.6247 7.5658 7.5658 7.5658 7.5658 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 0.9203 0.9203 0.9203 0.9203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1421 ev ! total energy = -481.08380515 Ry Harris-Foulkes estimate = -481.08380516 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -284.95395661 Ry hartree contribution = 158.10814556 Ry xc contribution = -82.64425929 Ry ewald contribution = -271.59265383 Ry smearing contrib. (-TS) = -0.00108098 Ry convergence has been achieved in 13 iterations Writing output data file CrCl2.save init_run : 3.26s CPU 3.59s WALL ( 1 calls) electrons : 128.95s CPU 132.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 3.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 109.82s CPU 112.36s WALL ( 13 calls) sum_band : 17.96s CPU 18.08s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 1.10s CPU 1.13s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.69s WALL ( 1215 calls) cegterg : 98.90s CPU 99.98s WALL ( 585 calls) Called by sum_band: sum_band:bec : 2.70s CPU 2.62s WALL ( 585 calls) addusdens : 0.44s CPU 0.45s WALL ( 13 calls) Called by *egterg: h_psi : 67.84s CPU 68.87s WALL ( 1977 calls) s_psi : 5.02s CPU 5.10s WALL ( 1977 calls) g_psi : 0.22s CPU 0.22s WALL ( 1347 calls) cdiaghg : 13.32s CPU 13.58s WALL ( 1932 calls) cegterg:over : 4.48s CPU 4.42s WALL ( 1347 calls) cegterg:upda : 3.59s CPU 3.50s WALL ( 1347 calls) cegterg:last : 1.52s CPU 1.54s WALL ( 585 calls) cdiaghg:chol : 0.74s CPU 0.81s WALL ( 1932 calls) cdiaghg:inve : 0.49s CPU 0.49s WALL ( 1932 calls) cdiaghg:para : 0.80s CPU 0.86s WALL ( 3864 calls) Called by h_psi: h_psi:vloc : 55.58s CPU 56.55s WALL ( 1977 calls) h_psi:vnl : 11.92s CPU 11.95s WALL ( 1977 calls) add_vuspsi : 6.46s CPU 6.47s WALL ( 1977 calls) General routines calbec : 7.60s CPU 7.68s WALL ( 2562 calls) fft : 0.06s CPU 0.08s WALL ( 262 calls) fftw : 63.47s CPU 64.42s WALL ( 472056 calls) Parallel routines fft_scatter : 22.83s CPU 23.04s WALL ( 472318 calls) PWSCF : 2m18.30s CPU 2m27.14s WALL This run was terminated on: 16:59:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=