Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:22 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 54 54 15 3496 3382 511 Max 55 55 16 3509 3398 518 Sum 1977 1949 547 126111 122063 18457 bravais-lattice index = 14 lattice parameter (alat) = 6.1358 a.u. unit-cell volume = 1261.8285 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 6.135751 celldm(2)= 2.018048 celldm(3)= 2.706859 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 2.018048 0.000000 ) a(3) = ( 0.000000 0.000000 2.706859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.495528 -0.000000 ) b(3) = ( 0.000000 0.000000 0.369432 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 H 1.00 1.00790 H( 1.00) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 ) ( 1.0090240 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3534294 ) 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 ) ( 1.0090240 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3534294 ) 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 ) ( 1.0090240 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3534294 ) 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 ) ( 1.0090240 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3534294 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1231440), wk = 0.0208333 k( 3) = ( 0.0000000 0.1238821 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1238821 0.1231440), wk = 0.0416667 k( 5) = ( 0.0000000 -0.2477642 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.2477642 0.1231440), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.1231440), wk = 0.0416667 k( 9) = ( 0.1250000 0.1238821 -0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.1238821 0.1231440), wk = 0.0833333 k( 11) = ( 0.1250000 -0.2477642 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.2477642 0.1231440), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.1231440), wk = 0.0416667 k( 15) = ( 0.2500000 0.1238821 -0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.1238821 0.1231440), wk = 0.0833333 k( 17) = ( 0.2500000 -0.2477642 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.2477642 0.1231440), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.1231440), wk = 0.0416667 k( 21) = ( 0.3750000 0.1238821 -0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.1238821 0.1231440), wk = 0.0833333 k( 23) = ( 0.3750000 -0.2477642 -0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.2477642 0.1231440), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.1231440), wk = 0.0208333 k( 27) = ( -0.5000000 0.1238821 0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.1238821 0.1231440), wk = 0.0416667 k( 29) = ( -0.5000000 -0.2477642 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2477642 0.1231440), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0833333 k( 23) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 27) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 Dense grid: 126111 G-vectors FFT dimensions: ( 36, 72, 96) Smooth grid: 122063 G-vectors FFT dimensions: ( 36, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 884, 112) NL pseudopotentials 1.65 Mb ( 442, 244) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.03 Mb ( 3503) G-vector shells 0.01 Mb ( 1779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.04 Mb ( 884, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.83 Mb ( 244, 2, 112) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 93.99916, renormalised to 94.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 25.3 secs total energy = -778.27882815 Ry Harris-Foulkes estimate = -780.78556439 Ry estimated scf accuracy < 3.53322430 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.3 secs total energy = -776.82102648 Ry Harris-Foulkes estimate = -782.88590661 Ry estimated scf accuracy < 18.53932780 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.2 total cpu time spent up to now is 63.1 secs total energy = -779.03474921 Ry Harris-Foulkes estimate = -780.25402327 Ry estimated scf accuracy < 4.93801147 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 2.6 total cpu time spent up to now is 77.5 secs total energy = -779.77209561 Ry Harris-Foulkes estimate = -779.86219366 Ry estimated scf accuracy < 0.28198165 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 2.1 total cpu time spent up to now is 91.5 secs total energy = -779.79854817 Ry Harris-Foulkes estimate = -779.81921147 Ry estimated scf accuracy < 0.06768731 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 104.8 secs total energy = -779.80558331 Ry Harris-Foulkes estimate = -779.81188759 Ry estimated scf accuracy < 0.02579694 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 1.2 total cpu time spent up to now is 117.0 secs total energy = -779.80764183 Ry Harris-Foulkes estimate = -779.80842358 Ry estimated scf accuracy < 0.00234357 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.4 total cpu time spent up to now is 134.1 secs total energy = -779.80812757 Ry Harris-Foulkes estimate = -779.80837249 Ry estimated scf accuracy < 0.00065913 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 2.6 total cpu time spent up to now is 149.0 secs total energy = -779.80823417 Ry Harris-Foulkes estimate = -779.80824702 Ry estimated scf accuracy < 0.00005445 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.1 secs total energy = -779.80823766 Ry Harris-Foulkes estimate = -779.80823975 Ry estimated scf accuracy < 0.00000794 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-09, avg # of iterations = 2.9 total cpu time spent up to now is 177.1 secs total energy = -779.80823891 Ry Harris-Foulkes estimate = -779.80823903 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 192.5 secs total energy = -779.80823897 Ry Harris-Foulkes estimate = -779.80823898 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.5 total cpu time spent up to now is 208.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15305 PWs) bands (ev): -86.4618 -86.4618 -86.4614 -86.4614 -52.1352 -52.1352 -52.1351 -52.1351 -50.4225 -50.4225 -50.4224 -50.4224 -50.3746 -50.3746 -50.3745 -50.3745 -14.8308 -14.8308 -14.5105 -14.5105 -14.4692 -14.4692 -14.4650 -14.4650 -13.0824 -13.0824 -12.9845 -12.9845 -12.8120 -12.8120 -12.7489 -12.7489 -5.0181 -5.0181 -5.0134 -5.0134 -4.9842 -4.9842 -4.6376 -4.6376 -3.0433 -3.0433 -2.7039 -2.7039 -1.7888 -1.7888 -1.5533 -1.5533 -1.2843 -1.2843 -0.9373 -0.9373 -0.8624 -0.8624 -0.2974 -0.2974 -0.2479 -0.2479 -0.2430 -0.2430 -0.1187 -0.1187 0.1311 0.1311 1.0453 1.0453 1.0893 1.0893 1.3540 1.3540 1.4765 1.4765 2.0954 2.0954 2.3977 2.3977 2.8894 2.8894 3.6099 3.6099 4.1388 4.1388 4.2121 4.2121 4.3853 4.3853 4.4077 4.4077 4.5374 4.5374 4.5528 4.5528 5.4055 5.4055 5.8958 5.8958 5.9312 5.9312 5.9740 5.9740 8.0226 8.0226 8.2637 8.2637 8.6647 8.6647 9.2997 9.2997 9.3007 9.3007 10.1190 10.1190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1231 ( 15257 PWs) bands (ev): -86.4612 -86.4612 -86.4612 -86.4612 -52.1350 -52.1350 -52.1350 -52.1350 -50.4224 -50.4224 -50.4224 -50.4224 -50.3745 -50.3745 -50.3745 -50.3745 -14.7739 -14.7739 -14.6328 -14.6328 -14.4503 -14.4503 -14.4342 -14.4342 -13.0042 -13.0042 -12.9288 -12.9288 -12.8693 -12.8693 -12.8116 -12.8116 -4.9896 -4.9896 -4.9801 -4.9801 -4.9233 -4.9233 -4.7406 -4.7406 -3.0540 -3.0540 -2.9002 -2.9002 -1.6364 -1.6364 -1.3218 -1.3218 -1.2961 -1.2961 -1.0747 -1.0747 -0.7006 -0.7006 -0.3431 -0.3431 -0.2986 -0.2986 -0.2676 -0.2676 -0.1496 -0.1496 0.0284 0.0284 1.1007 1.1007 1.1316 1.1316 1.3252 1.3252 1.4056 1.4056 2.2413 2.2413 2.3814 2.3814 2.9427 2.9427 3.2733 3.2733 4.1847 4.1847 4.2316 4.2316 4.4125 4.4125 4.4781 4.4781 4.6128 4.6128 4.6362 4.6362 5.5100 5.5100 5.8005 5.8005 5.8458 5.8458 5.8602 5.8602 8.1946 8.1946 8.3562 8.3562 8.4609 8.4609 9.1016 9.1016 9.4916 9.4916 9.5112 9.5112 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1239-0.0000 ( 15243 PWs) bands (ev): -86.4613 -86.4613 -86.4609 -86.4609 -52.1350 -52.1350 -52.1349 -52.1349 -50.4224 -50.4224 -50.4223 -50.4223 -50.3745 -50.3745 -50.3744 -50.3744 -14.7847 -14.7847 -14.5470 -14.5470 -14.4781 -14.4781 -14.4690 -14.4690 -13.0798 -13.0798 -13.0106 -13.0106 -12.7919 -12.7919 -12.7480 -12.7480 -5.0585 -5.0585 -5.0054 -5.0054 -4.9329 -4.9329 -4.6984 -4.6984 -2.8886 -2.8886 -2.5706 -2.5706 -1.8409 -1.8409 -1.5296 -1.5296 -1.1199 -1.1199 -0.9163 -0.9163 -0.9057 -0.9057 -0.4861 -0.4861 -0.3374 -0.3374 -0.2746 -0.2746 -0.1486 -0.1486 0.0942 0.0942 0.6834 0.6834 0.7721 0.7721 1.6291 1.6291 1.7247 1.7247 2.1520 2.1520 2.3966 2.3966 2.9111 2.9111 3.4388 3.4388 4.1793 4.1793 4.2326 4.2326 4.4276 4.4276 4.4756 4.4756 4.5520 4.5520 4.6226 4.6226 5.5194 5.5194 5.8535 5.8535 5.8839 5.8839 5.9152 5.9152 8.1031 8.1031 8.4923 8.4923 9.0141 9.0141 9.0208 9.0208 9.3467 9.3467 9.8783 9.8783 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1239 0.1231 ( 15252 PWs) bands (ev): -86.4612 -86.4612 -86.4611 -86.4611 -52.1350 -52.1350 -52.1350 -52.1350 -50.4224 -50.4224 -50.4224 -50.4224 -50.3745 -50.3745 -50.3745 -50.3745 -14.7325 -14.7325 -14.6092 -14.6092 -14.4966 -14.4966 -14.4582 -14.4582 -13.0086 -13.0086 -12.9620 -12.9620 -12.8385 -12.8385 -12.8050 -12.8050 -5.0062 -5.0062 -4.9739 -4.9739 -4.9191 -4.9191 -4.7857 -4.7857 -2.8850 -2.8850 -2.7378 -2.7378 -1.6759 -1.6759 -1.3728 -1.3728 -1.2231 -1.2231 -1.0242 -1.0242 -0.7464 -0.7464 -0.5712 -0.5712 -0.3177 -0.3177 -0.2814 -0.2814 -0.1057 -0.1057 0.0186 0.0186 0.6591 0.6591 0.7118 0.7118 1.6886 1.6886 1.7575 1.7575 2.2362 2.2362 2.3560 2.3560 3.0102 3.0102 3.2897 3.2897 4.1817 4.1817 4.2284 4.2284 4.4141 4.4141 4.4577 4.4577 4.5191 4.5191 4.6471 4.6471 5.5944 5.5944 5.7902 5.7902 5.8333 5.8333 5.9110 5.9110 8.2372 8.2372 8.3653 8.3653 8.9220 8.9220 9.1583 9.1583 9.4564 9.4564 9.5278 9.5278 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 0.7512 0.7512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2478 0.0000 ( 15212 PWs) bands (ev): -86.4608 -86.4608 -86.4608 -86.4608 -52.1349 -52.1349 -52.1349 -52.1349 -50.4223 -50.4223 -50.4223 -50.4223 -50.3744 -50.3744 -50.3744 -50.3744 -14.6683 -14.6683 -14.6683 -14.6683 -14.4725 -14.4725 -14.4725 -14.4725 -13.0562 -13.0562 -13.0562 -13.0562 -12.7603 -12.7603 -12.7603 -12.7603 -5.0473 -5.0473 -5.0473 -5.0473 -4.8196 -4.8196 -4.8196 -4.8196 -2.5966 -2.5966 -2.5966 -2.5966 -1.6229 -1.6229 -1.6229 -1.6229 -1.0244 -1.0244 -1.0244 -1.0244 -0.8431 -0.8431 -0.8431 -0.8431 -0.3270 -0.3270 -0.3270 -0.3270 -0.0107 -0.0107 -0.0107 -0.0107 0.4900 0.4900 0.4900 0.4900 1.8130 1.8130 1.8130 1.8130 2.2905 2.2905 2.2905 2.2905 3.1194 3.1194 3.1194 3.1194 4.2295 4.2295 4.2295 4.2295 4.4856 4.4856 4.4856 4.4856 4.6452 4.6452 4.6452 4.6452 5.7448 5.7448 5.7448 5.7448 5.8239 5.8239 5.8239 5.8239 8.4659 8.4659 8.4659 8.4659 9.1330 9.1330 9.1330 9.1330 9.4463 9.4463 9.4463 9.4463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2478 0.1231 ( 15268 PWs) bands (ev): -86.4612 -86.4612 -86.4612 -86.4612 -52.1350 -52.1350 -52.1350 -52.1350 -50.4224 -50.4224 -50.4224 -50.4224 -50.3745 -50.3745 -50.3745 -50.3745 -14.6333 -14.6333 -14.6333 -14.6333 -14.5175 -14.5175 -14.5175 -14.5175 -12.9988 -12.9988 -12.9988 -12.9988 -12.8083 -12.8083 -12.8083 -12.8083 -5.0000 -5.0000 -5.0000 -5.0000 -4.8662 -4.8662 -4.8662 -4.8662 -2.6210 -2.6210 -2.6210 -2.6210 -1.5787 -1.5787 -1.5787 -1.5787 -1.0550 -1.0550 -1.0550 -1.0550 -0.8300 -0.8300 -0.8300 -0.8300 -0.3143 -0.3143 -0.3143 -0.3143 -0.0282 -0.0282 -0.0282 -0.0282 0.4675 0.4675 0.4675 0.4675 1.8747 1.8747 1.8747 1.8747 2.2780 2.2780 2.2780 2.2780 3.1915 3.1915 3.1915 3.1915 4.2048 4.2048 4.2048 4.2048 4.4329 4.4329 4.4329 4.4329 4.5358 4.5358 4.5358 4.5358 5.7310 5.7310 5.7310 5.7310 5.8932 5.8932 5.8932 5.8932 8.4128 8.4128 8.4128 8.4128 9.1934 9.1934 9.1934 9.1934 9.5406 9.5406 9.5406 9.5406 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 0.0001 0.0001 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 k = 0.1250-0.0000-0.0000 ( 15273 PWs) bands (ev): -86.4613 -86.4613 -86.4611 -86.4611 -52.1354 -52.1354 -52.1354 -52.1354 -50.4227 -50.4227 -50.4226 -50.4226 -50.3751 -50.3751 -50.3750 -50.3750 -14.7855 -14.7855 -14.4867 -14.4867 -14.4407 -14.4407 -14.4370 -14.4370 -13.0470 -13.0470 -12.9608 -12.9608 -12.8007 -12.8007 -12.7371 -12.7371 -4.9782 -4.9782 -4.9708 -4.9708 -4.9407 -4.9407 -4.6287 -4.6287 -2.9772 -2.9772 -2.6064 -2.6064 -1.8080 -1.8080 -1.5380 -1.5380 -1.2407 -1.2407 -0.9485 -0.9485 -0.8813 -0.8813 -0.5685 -0.5685 -0.5045 -0.5045 -0.4647 -0.4647 -0.1730 -0.1730 -0.1044 -0.1044 1.0786 1.0786 1.1333 1.1333 1.2196 1.2196 1.4132 1.4132 2.1424 2.1424 2.3676 2.3676 2.5481 2.5481 3.2111 3.2111 4.2488 4.2488 4.3196 4.3196 4.3728 4.3728 4.4799 4.4799 4.5397 4.5397 4.6032 4.6032 5.4835 5.4835 5.7871 5.7871 5.8335 5.8335 5.9577 5.9577 8.2847 8.2847 8.3961 8.3961 8.7610 8.7610 9.2888 9.2888 9.4208 9.4208 9.9461 9.9461 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1231 ( 15260 PWs) bands (ev): -86.4613 -86.4613 -86.4610 -86.4610 -52.1354 -52.1354 -52.1353 -52.1353 -50.4227 -50.4227 -50.4226 -50.4226 -50.3751 -50.3751 -50.3750 -50.3750 -14.7315 -14.7315 -14.5984 -14.5984 -14.4239 -14.4239 -14.4102 -14.4102 -12.9753 -12.9753 -12.9084 -12.9084 -12.8530 -12.8530 -12.7965 -12.7965 -4.9485 -4.9485 -4.9391 -4.9391 -4.8902 -4.8902 -4.7234 -4.7234 -2.9759 -2.9759 -2.8088 -2.8088 -1.6605 -1.6605 -1.3367 -1.3367 -1.2796 -1.2796 -1.0577 -1.0577 -0.7070 -0.7070 -0.5451 -0.5451 -0.4900 -0.4900 -0.4640 -0.4640 -0.2882 -0.2882 -0.2525 -0.2525 1.1148 1.1148 1.1694 1.1694 1.2206 1.2206 1.3496 1.3496 2.2624 2.2624 2.3682 2.3682 2.6152 2.6152 2.9378 2.9378 4.2944 4.2944 4.3555 4.3555 4.3976 4.3976 4.4657 4.4657 4.6016 4.6016 4.6521 4.6521 5.5448 5.5448 5.6683 5.6683 5.7908 5.7908 5.9036 5.9036 8.3248 8.3248 8.5569 8.5569 8.6150 8.6150 9.3164 9.3164 9.5124 9.5124 9.5817 9.5817 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 0.9914 0.9914 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 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 0.1239-0.0000 ( 15237 PWs) bands (ev): -86.4611 -86.4611 -86.4608 -86.4608 -52.1354 -52.1354 -52.1353 -52.1353 -50.4226 -50.4226 -50.4226 -50.4226 -50.3750 -50.3750 -50.3750 -50.3750 -14.7420 -14.7420 -14.5200 -14.5200 -14.4497 -14.4497 -14.4409 -14.4409 -13.0457 -13.0457 -12.9844 -12.9844 -12.7810 -12.7810 -12.7370 -12.7370 -5.0200 -5.0200 -4.9634 -4.9634 -4.8920 -4.8920 -4.6822 -4.6822 -2.8282 -2.8282 -2.4858 -2.4858 -1.8435 -1.8435 -1.5156 -1.5156 -1.1146 -1.1146 -0.9329 -0.9329 -0.9236 -0.9236 -0.6494 -0.6494 -0.5661 -0.5661 -0.3922 -0.3922 -0.3645 -0.3645 -0.1626 -0.1626 0.7212 0.7212 0.8263 0.8263 1.5092 1.5092 1.6341 1.6341 2.1870 2.1870 2.3719 2.3719 2.5906 2.5906 3.0889 3.0889 4.2955 4.2955 4.3748 4.3748 4.3957 4.3957 4.4616 4.4616 4.5784 4.5784 4.6334 4.6334 5.5443 5.5443 5.7425 5.7425 5.7658 5.7658 5.9357 5.9357 8.3526 8.3526 8.5865 8.5865 9.1325 9.1325 9.1529 9.1529 9.4086 9.4086 9.9149 9.9149 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 0.9917 0.9917 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 k = 0.1250 0.1239 0.1231 ( 15255 PWs) bands (ev): -86.4612 -86.4612 -86.4610 -86.4610 -52.1354 -52.1354 -52.1353 -52.1353 -50.4227 -50.4227 -50.4226 -50.4226 -50.3751 -50.3751 -50.3750 -50.3750 -14.6926 -14.6926 -14.5774 -14.5774 -14.4664 -14.4664 -14.4319 -14.4319 -12.9807 -12.9807 -12.9397 -12.9397 -12.8230 -12.8230 -12.7902 -12.7902 -4.9703 -4.9703 -4.9377 -4.9377 -4.8790 -4.8790 -4.7619 -4.7619 -2.8150 -2.8150 -2.6574 -2.6574 -1.6893 -1.6893 -1.3848 -1.3848 -1.2224 -1.2224 -1.0225 -1.0225 -0.7581 -0.7581 -0.6564 -0.6564 -0.5337 -0.5337 -0.4695 -0.4695 -0.3268 -0.3268 -0.2373 -0.2373 0.6919 0.6919 0.7516 0.7516 1.5898 1.5898 1.6562 1.6562 2.2723 2.2723 2.3605 2.3605 2.6793 2.6793 2.9327 2.9327 4.2865 4.2865 4.3581 4.3581 4.4029 4.4029 4.4533 4.4533 4.5543 4.5543 4.6419 4.6419 5.5700 5.5700 5.7295 5.7295 5.7903 5.7903 5.8551 5.8551 8.4534 8.4534 8.5058 8.5058 9.0694 9.0694 9.3005 9.3005 9.5048 9.5048 9.6096 9.6096 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 0.9477 0.9477 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 k = 0.1250-0.2478 0.0000 ( 15260 PWs) bands (ev): -86.4611 -86.4611 -86.4611 -86.4611 -52.1354 -52.1354 -52.1354 -52.1354 -50.4226 -50.4226 -50.4226 -50.4226 -50.3751 -50.3751 -50.3750 -50.3750 -14.6325 -14.6325 -14.6325 -14.6325 -14.4453 -14.4453 -14.4450 -14.4450 -13.0256 -13.0256 -13.0253 -13.0253 -12.7499 -12.7499 -12.7497 -12.7497 -5.0086 -5.0086 -5.0078 -5.0078 -4.7889 -4.7889 -4.7889 -4.7889 -2.5396 -2.5396 -2.5387 -2.5387 -1.6155 -1.6155 -1.6131 -1.6131 -1.0412 -1.0412 -1.0396 -1.0396 -0.8794 -0.8794 -0.8759 -0.8759 -0.5282 -0.5282 -0.5273 -0.5273 -0.2610 -0.2610 -0.2609 -0.2609 0.5690 0.5690 0.5694 0.5694 1.6875 1.6875 1.6925 1.6925 2.2846 2.2846 2.2903 2.2903 2.8141 2.8141 2.8143 2.8143 4.3429 4.3429 4.3645 4.3645 4.4546 4.4546 4.4830 4.4830 4.6069 4.6069 4.6606 4.6606 5.6158 5.6158 5.6249 5.6249 5.8273 5.8273 5.8374 5.8374 8.6824 8.6824 8.6834 8.6834 9.1565 9.1565 9.1580 9.1580 9.6157 9.6157 9.6161 9.6161 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 0.3856 0.3856 0.2427 0.2427 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2478 0.1231 ( 15218 PWs) bands (ev): -86.4608 -86.4608 -86.4608 -86.4608 -52.1353 -52.1353 -52.1353 -52.1353 -50.4226 -50.4226 -50.4226 -50.4226 -50.3750 -50.3750 -50.3750 -50.3750 -14.6007 -14.6007 -14.6007 -14.6007 -14.4857 -14.4857 -14.4856 -14.4856 -12.9734 -12.9734 -12.9733 -12.9733 -12.7937 -12.7937 -12.7936 -12.7936 -4.9668 -4.9668 -4.9663 -4.9663 -4.8302 -4.8302 -4.8301 -4.8301 -2.5583 -2.5583 -2.5579 -2.5579 -1.5891 -1.5891 -1.5878 -1.5878 -1.0691 -1.0691 -1.0685 -1.0685 -0.8492 -0.8492 -0.8475 -0.8475 -0.5088 -0.5088 -0.5084 -0.5084 -0.2795 -0.2795 -0.2794 -0.2794 0.5219 0.5219 0.5220 0.5220 1.7435 1.7435 1.7462 1.7462 2.3152 2.3152 2.3183 2.3183 2.8404 2.8404 2.8406 2.8406 4.3199 4.3199 4.3250 4.3250 4.4140 4.4140 4.4445 4.4445 4.5434 4.5434 4.5806 4.5806 5.6928 5.6928 5.7020 5.7020 5.7928 5.7928 5.8023 5.8023 8.6520 8.6520 8.6524 8.6524 9.2045 9.2045 9.2055 9.2055 9.6773 9.6773 9.6774 9.6774 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 0.0022 0.0022 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 15237 PWs) bands (ev): -86.4609 -86.4609 -86.4606 -86.4606 -52.1362 -52.1362 -52.1361 -52.1361 -50.4233 -50.4233 -50.4232 -50.4232 -50.3764 -50.3764 -50.3763 -50.3763 -14.6681 -14.6681 -14.4338 -14.4338 -14.3705 -14.3705 -14.3681 -14.3681 -12.9545 -12.9545 -12.8999 -12.8999 -12.7761 -12.7761 -12.7139 -12.7139 -4.8752 -4.8752 -4.8634 -4.8634 -4.8352 -4.8352 -4.6127 -4.6127 -2.8137 -2.8137 -2.3376 -2.3376 -1.9408 -1.9408 -1.4961 -1.4961 -1.1493 -1.1493 -1.0665 -1.0665 -1.0622 -1.0622 -1.0479 -1.0479 -0.9660 -0.9660 -0.8058 -0.8058 -0.7325 -0.7325 -0.2422 -0.2422 0.9909 0.9909 1.1469 1.1469 1.2261 1.2261 1.3015 1.3015 1.9388 1.9388 2.1177 2.1177 2.2167 2.2167 2.5705 2.5705 4.2936 4.2936 4.3234 4.3234 4.3538 4.3538 4.4902 4.4902 4.6732 4.6732 4.7364 4.7364 5.6094 5.6094 5.6762 5.6762 5.7369 5.7369 5.8789 5.8789 8.5825 8.5825 8.9977 8.9977 9.0050 9.0050 9.0432 9.0432 9.5200 9.5200 9.6953 9.6953 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 0.5011 0.5011 0.0073 0.0073 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 k = 0.2500-0.0000 0.1231 ( 15241 PWs) bands (ev): -86.4607 -86.4607 -86.4607 -86.4607 -52.1361 -52.1361 -52.1361 -52.1361 -50.4233 -50.4233 -50.4232 -50.4232 -50.3763 -50.3763 -50.3763 -50.3763 -14.6228 -14.6228 -14.5146 -14.5146 -14.3598 -14.3598 -14.3525 -14.3525 -12.9028 -12.9028 -12.8561 -12.8561 -12.8157 -12.8157 -12.7613 -12.7613 -4.8454 -4.8454 -4.8383 -4.8383 -4.8067 -4.8067 -4.6840 -4.6840 -2.7796 -2.7796 -2.5693 -2.5693 -1.8065 -1.8065 -1.4640 -1.4640 -1.2287 -1.2287 -1.0367 -1.0367 -1.0108 -1.0108 -0.9167 -0.9167 -0.9151 -0.9151 -0.8361 -0.8361 -0.6937 -0.6937 -0.4136 -0.4136 0.9835 0.9835 1.0437 1.0437 1.2986 1.2986 1.3501 1.3501 2.0025 2.0025 2.2186 2.2186 2.2381 2.2381 2.3534 2.3534 4.3066 4.3066 4.3460 4.3460 4.3777 4.3777 4.4518 4.4518 4.6860 4.6860 4.7304 4.7304 5.5591 5.5591 5.5728 5.5728 5.8048 5.8048 5.9151 5.9151 8.5711 8.5711 8.7638 8.7638 9.2408 9.2408 9.4001 9.4001 9.6478 9.6478 9.6660 9.6660 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 0.9758 0.9758 0.9364 0.9364 0.0000 0.0000 0.0000 0.0000 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 0.1239-0.0000 ( 15221 PWs) bands (ev): -86.4607 -86.4607 -86.4605 -86.4605 -52.1361 -52.1361 -52.1361 -52.1361 -50.4232 -50.4232 -50.4232 -50.4232 -50.3763 -50.3763 -50.3763 -50.3763 -14.6321 -14.6321 -14.4572 -14.4572 -14.3802 -14.3802 -14.3724 -14.3724 -12.9570 -12.9570 -12.9173 -12.9173 -12.7574 -12.7574 -12.7149 -12.7149 -4.9237 -4.9237 -4.8636 -4.8636 -4.7879 -4.7879 -4.6441 -4.6441 -2.6812 -2.6812 -2.2676 -2.2676 -1.9020 -1.9020 -1.4788 -1.4788 -1.2424 -1.2424 -1.0906 -1.0906 -1.0810 -1.0810 -1.0672 -1.0672 -0.8748 -0.8748 -0.7824 -0.7824 -0.7079 -0.7079 -0.4179 -0.4179 0.7678 0.7678 0.9313 0.9313 1.3410 1.3410 1.4776 1.4776 1.9556 1.9556 2.0982 2.0982 2.2895 2.2895 2.5262 2.5262 4.3008 4.3008 4.3527 4.3527 4.3827 4.3827 4.4723 4.4723 4.6821 4.6821 4.7382 4.7382 5.5280 5.5280 5.6139 5.6139 5.7543 5.7543 5.9242 5.9242 8.7532 8.7532 8.8398 8.8398 9.1698 9.1698 9.4077 9.4077 9.4798 9.4798 9.6871 9.6871 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 0.9975 0.9975 0.4192 0.4192 0.0000 0.0000 0.0000 0.0000 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 0.1239 0.1231 ( 15238 PWs) bands (ev): -86.4608 -86.4608 -86.4606 -86.4606 -52.1362 -52.1362 -52.1361 -52.1361 -50.4233 -50.4233 -50.4232 -50.4232 -50.3763 -50.3763 -50.3763 -50.3763 -14.5914 -14.5914 -14.5009 -14.5009 -14.3914 -14.3914 -14.3683 -14.3683 -12.9109 -12.9109 -12.8841 -12.8841 -12.7863 -12.7863 -12.7558 -12.7558 -4.8841 -4.8841 -4.8499 -4.8499 -4.7779 -4.7779 -4.7017 -4.7017 -2.6426 -2.6426 -2.4532 -2.4532 -1.7778 -1.7778 -1.4686 -1.4686 -1.2603 -1.2603 -1.1439 -1.1439 -1.0300 -1.0300 -0.9696 -0.9696 -0.8579 -0.8579 -0.8188 -0.8188 -0.6583 -0.6583 -0.4979 -0.4979 0.7416 0.7416 0.8145 0.8145 1.4434 1.4434 1.5106 1.5106 2.0265 2.0265 2.2101 2.2101 2.2897 2.2897 2.3540 2.3540 4.3030 4.3030 4.3514 4.3514 4.3859 4.3859 4.4363 4.4363 4.6927 4.6927 4.7219 4.7219 5.5071 5.5071 5.6498 5.6498 5.7614 5.7614 5.8557 5.8557 8.7372 8.7372 8.8062 8.8062 9.3320 9.3320 9.3678 9.3678 9.6485 9.6485 9.7758 9.7758 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 0.9995 0.9995 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2478-0.0000 ( 15212 PWs) bands (ev): -86.4605 -86.4605 -86.4605 -86.4605 -52.1361 -52.1361 -52.1361 -52.1361 -50.4232 -50.4232 -50.4232 -50.4232 -50.3763 -50.3763 -50.3763 -50.3763 -14.5430 -14.5430 -14.5430 -14.5430 -14.3789 -14.3789 -14.3784 -14.3784 -12.9466 -12.9466 -12.9461 -12.9461 -12.7282 -12.7282 -12.7279 -12.7279 -4.9159 -4.9159 -4.9148 -4.9148 -4.7101 -4.7101 -4.7098 -4.7098 -2.4071 -2.4071 -2.4053 -2.4053 -1.6173 -1.6173 -1.6144 -1.6144 -1.1984 -1.1984 -1.1965 -1.1965 -1.1284 -1.1284 -1.1233 -1.1233 -0.7285 -0.7285 -0.7279 -0.7279 -0.6966 -0.6966 -0.6908 -0.6908 0.7082 0.7082 0.7088 0.7088 1.4813 1.4813 1.4856 1.4856 2.0237 2.0237 2.0278 2.0278 2.4162 2.4162 2.4162 2.4162 4.3431 4.3431 4.3620 4.3620 4.3954 4.3954 4.4646 4.4646 4.6889 4.6889 4.7423 4.7423 5.4837 5.4837 5.4976 5.4976 5.8703 5.8703 5.8849 5.8849 8.9702 8.9702 8.9727 8.9727 9.1591 9.1591 9.1599 9.1599 9.9435 9.9435 9.9440 9.9440 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2478 0.1231 ( 15244 PWs) bands (ev): -86.4608 -86.4608 -86.4608 -86.4608 -52.1362 -52.1362 -52.1362 -52.1362 -50.4233 -50.4233 -50.4233 -50.4233 -50.3764 -50.3764 -50.3763 -50.3763 -14.5206 -14.5206 -14.5206 -14.5206 -14.4066 -14.4066 -14.4064 -14.4064 -12.9101 -12.9101 -12.9098 -12.9098 -12.7593 -12.7593 -12.7592 -12.7592 -4.8882 -4.8882 -4.8876 -4.8876 -4.7377 -4.7377 -4.7376 -4.7376 -2.4106 -2.4106 -2.4097 -2.4097 -1.6251 -1.6251 -1.6235 -1.6235 -1.2267 -1.2267 -1.2258 -1.2258 -1.0912 -1.0912 -1.0888 -1.0888 -0.7236 -0.7236 -0.7224 -0.7224 -0.6799 -0.6799 -0.6780 -0.6780 0.6320 0.6320 0.6321 0.6321 1.5431 1.5431 1.5454 1.5454 2.1209 2.1209 2.1248 2.1248 2.3554 2.3554 2.3571 2.3571 4.3208 4.3208 4.3316 4.3316 4.3887 4.3887 4.4242 4.4242 4.6932 4.6932 4.7194 4.7194 5.5662 5.5662 5.5779 5.5779 5.7731 5.7731 5.7854 5.7854 8.9982 8.9982 8.9988 8.9988 9.1530 9.1530 9.1539 9.1539 9.9109 9.9109 9.9124 9.9124 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 0.9600 0.9600 0.9100 0.9100 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000-0.0000 ( 15264 PWs) bands (ev): -86.4609 -86.4609 -86.4605 -86.4605 -52.1370 -52.1370 -52.1370 -52.1370 -50.4240 -50.4240 -50.4240 -50.4240 -50.3776 -50.3776 -50.3776 -50.3776 -14.5282 -14.5282 -14.3981 -14.3981 -14.2982 -14.2982 -14.2971 -14.2971 -12.8409 -12.8409 -12.8285 -12.8285 -12.7607 -12.7607 -12.7088 -12.7088 -4.7527 -4.7527 -4.7476 -4.7476 -4.7304 -4.7304 -4.6145 -4.6145 -2.6507 -2.6507 -2.2718 -2.2718 -1.9635 -1.9635 -1.4991 -1.4991 -1.4520 -1.4520 -1.4285 -1.4285 -1.3069 -1.3069 -1.3041 -1.3041 -1.1410 -1.1410 -1.0263 -1.0263 -0.7836 -0.7836 -0.4424 -0.4424 0.8976 0.8976 1.1674 1.1674 1.1773 1.1773 1.2335 1.2335 1.6096 1.6096 1.9731 1.9731 1.9897 1.9897 2.0338 2.0338 4.2665 4.2665 4.3278 4.3278 4.3628 4.3628 4.4191 4.4191 4.7606 4.7606 4.8029 4.8029 5.6648 5.6648 5.7559 5.7559 5.7614 5.7614 5.7897 5.7897 8.7313 8.7313 8.7356 8.7356 9.2048 9.2048 9.3799 9.3799 9.4309 9.4309 9.5757 9.5757 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000 0.1231 ( 15235 PWs) bands (ev): -86.4606 -86.4606 -86.4604 -86.4604 -52.1370 -52.1370 -52.1369 -52.1369 -50.4240 -50.4240 -50.4239 -50.4239 -50.3776 -50.3776 -50.3776 -50.3776 -14.4988 -14.4988 -14.4346 -14.4346 -14.2961 -14.2961 -14.2959 -14.2959 -12.8258 -12.8258 -12.7918 -12.7918 -12.7844 -12.7844 -12.7334 -12.7334 -4.7351 -4.7351 -4.7310 -4.7310 -4.7172 -4.7172 -4.6534 -4.6534 -2.5835 -2.5835 -2.3457 -2.3457 -2.0673 -2.0673 -1.7727 -1.7727 -1.3682 -1.3682 -1.3546 -1.3546 -1.2205 -1.2205 -1.1466 -1.1466 -1.1321 -1.1321 -0.8715 -0.8715 -0.8171 -0.8171 -0.5681 -0.5681 0.8710 0.8710 0.9487 0.9487 1.3589 1.3589 1.3693 1.3693 1.5697 1.5697 1.8209 1.8209 2.0732 2.0732 2.0837 2.0837 4.2357 4.2357 4.2841 4.2841 4.3297 4.3297 4.4008 4.4008 4.7656 4.7656 4.7914 4.7914 5.6008 5.6008 5.6261 5.6261 5.8884 5.8884 5.9309 5.9309 8.7812 8.7812 8.9045 8.9045 9.1333 9.1333 9.2820 9.2820 9.6719 9.6719 9.7903 9.7903 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 0.6536 0.6536 0.2271 0.2271 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1239-0.0000 ( 15260 PWs) bands (ev): -86.4607 -86.4607 -86.4606 -86.4606 -52.1370 -52.1370 -52.1370 -52.1370 -50.4240 -50.4240 -50.4240 -50.4240 -50.3776 -50.3776 -50.3776 -50.3776 -14.5042 -14.5042 -14.4064 -14.4064 -14.3082 -14.3082 -14.3029 -14.3029 -12.8512 -12.8512 -12.8394 -12.8394 -12.7420 -12.7420 -12.7083 -12.7083 -4.8183 -4.8183 -4.7739 -4.7739 -4.6722 -4.6722 -4.6076 -4.6076 -2.5406 -2.5406 -2.2312 -2.2312 -1.9096 -1.9096 -1.5268 -1.5268 -1.4955 -1.4955 -1.4695 -1.4695 -1.3798 -1.3798 -1.3586 -1.3586 -1.0471 -1.0471 -0.9356 -0.9356 -0.7482 -0.7482 -0.5419 -0.5419 0.8204 0.8204 0.9908 0.9908 1.2483 1.2483 1.3016 1.3016 1.6040 1.6040 1.8090 1.8090 2.0821 2.0821 2.1530 2.1530 4.2394 4.2394 4.3132 4.3132 4.3619 4.3619 4.4082 4.4082 4.7646 4.7646 4.8016 4.8016 5.5888 5.5888 5.6083 5.6083 5.8394 5.8394 5.9191 5.9191 8.8696 8.8696 8.9147 8.9147 9.0996 9.0996 9.2977 9.2977 9.4918 9.4918 9.5179 9.5179 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 0.8200 0.8200 0.5212 0.5212 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1239 0.1231 ( 15241 PWs) bands (ev): -86.4606 -86.4606 -86.4604 -86.4604 -52.1370 -52.1370 -52.1369 -52.1369 -50.4240 -50.4240 -50.4239 -50.4239 -50.3776 -50.3776 -50.3776 -50.3776 -14.4788 -14.4788 -14.4282 -14.4282 -14.3133 -14.3133 -14.3050 -14.3050 -12.8365 -12.8365 -12.8240 -12.8240 -12.7499 -12.7499 -12.7269 -12.7269 -4.7952 -4.7952 -4.7693 -4.7693 -4.6685 -4.6685 -4.6352 -4.6352 -2.4826 -2.4826 -2.2957 -2.2957 -1.9502 -1.9502 -1.7000 -1.7000 -1.5190 -1.5190 -1.4415 -1.4415 -1.3369 -1.3369 -1.2249 -1.2249 -1.0104 -1.0104 -0.8307 -0.8307 -0.7695 -0.7695 -0.5983 -0.5983 0.7816 0.7816 0.8572 0.8572 1.3488 1.3488 1.4379 1.4379 1.5633 1.5633 1.7777 1.7777 2.0887 2.0887 2.1570 2.1570 4.2426 4.2426 4.3155 4.3155 4.3337 4.3337 4.3955 4.3955 4.7721 4.7721 4.7913 4.7913 5.5543 5.5543 5.6987 5.6987 5.7621 5.7621 5.8919 5.8919 8.8699 8.8699 8.9386 8.9386 9.1456 9.1456 9.3920 9.3920 9.5423 9.5423 9.6341 9.6341 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 0.9829 0.9829 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2478-0.0000 ( 15236 PWs) bands (ev): -86.4605 -86.4605 -86.4605 -86.4605 -52.1369 -52.1369 -52.1369 -52.1369 -50.4240 -50.4240 -50.4240 -50.4240 -50.3776 -50.3776 -50.3776 -50.3776 -14.4486 -14.4486 -14.4486 -14.4486 -14.3125 -14.3125 -14.3119 -14.3119 -12.8546 -12.8546 -12.8538 -12.8538 -12.7175 -12.7175 -12.7172 -12.7172 -4.8275 -4.8275 -4.8267 -4.8267 -4.6225 -4.6225 -4.6216 -4.6216 -2.3112 -2.3112 -2.3084 -2.3084 -1.7830 -1.7830 -1.7801 -1.7801 -1.4992 -1.4992 -1.4973 -1.4973 -1.3252 -1.3252 -1.3136 -1.3136 -0.9297 -0.9297 -0.9283 -0.9283 -0.7221 -0.7221 -0.7131 -0.7131 0.8312 0.8312 0.8323 0.8323 1.2965 1.2965 1.2979 1.2979 1.6573 1.6573 1.6588 1.6588 2.1873 2.1873 2.1888 2.1888 4.2420 4.2420 4.2637 4.2637 4.3592 4.3592 4.4061 4.4061 4.7703 4.7703 4.7987 4.7987 5.5328 5.5328 5.5366 5.5366 5.9348 5.9348 5.9416 5.9416 9.0162 9.0162 9.0178 9.0178 9.1285 9.1285 9.1293 9.1293 9.5286 9.5286 9.5304 9.5304 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 0.9964 0.9964 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2478 0.1231 ( 15242 PWs) bands (ev): -86.4605 -86.4605 -86.4605 -86.4605 -52.1369 -52.1369 -52.1369 -52.1369 -50.4240 -50.4240 -50.4240 -50.4240 -50.3776 -50.3776 -50.3776 -50.3776 -14.4386 -14.4386 -14.4386 -14.4386 -14.3243 -14.3243 -14.3239 -14.3239 -12.8424 -12.8424 -12.8420 -12.8420 -12.7274 -12.7274 -12.7274 -12.7274 -4.8133 -4.8133 -4.8128 -4.8128 -4.6368 -4.6368 -4.6363 -4.6363 -2.3059 -2.3059 -2.3045 -2.3045 -1.7231 -1.7231 -1.7221 -1.7221 -1.5620 -1.5620 -1.5604 -1.5604 -1.4009 -1.4009 -1.3941 -1.3941 -0.8381 -0.8381 -0.8364 -0.8364 -0.7211 -0.7211 -0.7153 -0.7153 0.7397 0.7397 0.7400 0.7400 1.4169 1.4169 1.4175 1.4175 1.6482 1.6482 1.6502 1.6502 2.1632 2.1632 2.1654 2.1654 4.2782 4.2782 4.2949 4.2949 4.3604 4.3604 4.3906 4.3906 4.7775 4.7775 4.7929 4.7929 5.5965 5.5965 5.5979 5.5979 5.7909 5.7909 5.7942 5.7942 8.9776 8.9776 8.9778 8.9778 9.1917 9.1917 9.1920 9.1920 9.5835 9.5835 9.5851 9.5851 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 0.7205 0.7205 0.7003 0.7003 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 15246 PWs) bands (ev): -86.4604 -86.4604 -86.4604 -86.4604 -52.1373 -52.1373 -52.1373 -52.1373 -50.4243 -50.4243 -50.4243 -50.4243 -50.3781 -50.3781 -50.3781 -50.3781 -14.4260 -14.4260 -14.4260 -14.4260 -14.2674 -14.2674 -14.2674 -14.2674 -12.7764 -12.7764 -12.7764 -12.7764 -12.7498 -12.7498 -12.7498 -12.7498 -4.6921 -4.6921 -4.6921 -4.6921 -4.6583 -4.6583 -4.6583 -4.6583 -2.5236 -2.5236 -2.5236 -2.5236 -1.6553 -1.6553 -1.6553 -1.6553 -1.6176 -1.6176 -1.6176 -1.6176 -1.2731 -1.2731 -1.2731 -1.2731 -1.2439 -1.2439 -1.2439 -1.2439 -0.6316 -0.6316 -0.6316 -0.6316 0.9930 0.9930 0.9930 0.9930 1.1577 1.1577 1.1577 1.1577 1.7229 1.7229 1.7229 1.7229 1.8911 1.8911 1.8911 1.8911 4.2940 4.2940 4.2940 4.2940 4.3749 4.3749 4.3749 4.3749 4.7919 4.7919 4.7919 4.7919 5.6889 5.6889 5.6889 5.6889 5.8441 5.8441 5.8441 5.8441 8.6853 8.6853 8.6853 8.6853 9.2315 9.2315 9.2315 9.2315 9.4683 9.4683 9.4683 9.4683 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 0.0029 0.0029 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 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 0.1231 ( 15218 PWs) bands (ev): -86.4602 -86.4602 -86.4602 -86.4602 -52.1372 -52.1372 -52.1372 -52.1372 -50.4242 -50.4242 -50.4242 -50.4242 -50.3781 -50.3781 -50.3781 -50.3781 -14.4225 -14.4225 -14.4223 -14.4223 -14.2715 -14.2715 -14.2715 -14.2715 -12.7839 -12.7839 -12.7839 -12.7839 -12.7418 -12.7418 -12.7415 -12.7415 -4.6827 -4.6827 -4.6825 -4.6825 -4.6640 -4.6640 -4.6640 -4.6640 -2.4687 -2.4687 -2.4686 -2.4686 -1.9671 -1.9671 -1.9646 -1.9646 -1.5164 -1.5164 -1.5156 -1.5156 -1.2629 -1.2629 -1.2608 -1.2608 -0.9839 -0.9839 -0.9820 -0.9820 -0.7328 -0.7328 -0.7318 -0.7318 0.8797 0.8797 0.8805 0.8805 1.3118 1.3118 1.3118 1.3118 1.5819 1.5819 1.5836 1.5836 2.0027 2.0027 2.0036 2.0036 4.2052 4.2052 4.2459 4.2459 4.3185 4.3185 4.3677 4.3677 4.7882 4.7882 4.7964 4.7964 5.6222 5.6222 5.6510 5.6510 5.9551 5.9551 5.9670 5.9670 8.8786 8.8786 8.8796 8.8796 9.0697 9.0697 9.0777 9.0777 9.6286 9.6286 9.6296 9.6296 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 0.2808 0.2808 0.0449 0.0449 0.0000 0.0000 0.0000 0.0000 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 0.1239 0.0000 ( 15270 PWs) bands (ev): -86.4606 -86.4606 -86.4606 -86.4606 -52.1374 -52.1374 -52.1374 -52.1374 -50.4243 -50.4243 -50.4243 -50.4243 -50.3781 -50.3781 -50.3781 -50.3781 -14.4174 -14.4174 -14.4174 -14.4174 -14.2759 -14.2759 -14.2754 -14.2754 -12.7943 -12.7943 -12.7934 -12.7934 -12.7335 -12.7335 -12.7334 -12.7334 -4.7573 -4.7573 -4.7566 -4.7566 -4.6064 -4.6064 -4.6052 -4.6052 -2.4364 -2.4364 -2.4354 -2.4354 -1.7637 -1.7637 -1.7614 -1.7614 -1.5675 -1.5675 -1.5674 -1.5674 -1.4117 -1.4117 -1.4038 -1.4038 -1.0685 -1.0685 -1.0673 -1.0673 -0.6618 -0.6618 -0.6561 -0.6561 0.9243 0.9243 0.9251 0.9251 1.1947 1.1947 1.1967 1.1967 1.6085 1.6085 1.6104 1.6104 2.0084 2.0084 2.0100 2.0100 4.2390 4.2390 4.2628 4.2628 4.3514 4.3514 4.3871 4.3871 4.7852 4.7852 4.7987 4.7987 5.6185 5.6185 5.6240 5.6240 5.9231 5.9231 5.9269 5.9269 8.8312 8.8312 8.8317 8.8317 9.1405 9.1405 9.1408 9.1408 9.4362 9.4362 9.4396 9.4396 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 0.3398 0.3398 0.2547 0.2547 0.0000 0.0000 0.0000 0.0000 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 0.1239 0.1231 ( 15248 PWs) bands (ev): -86.4605 -86.4605 -86.4605 -86.4605 -52.1373 -52.1373 -52.1373 -52.1373 -50.4243 -50.4243 -50.4243 -50.4243 -50.3781 -50.3781 -50.3781 -50.3781 -14.4141 -14.4141 -14.4136 -14.4136 -14.2799 -14.2799 -14.2792 -14.2792 -12.8021 -12.8021 -12.7989 -12.7989 -12.7278 -12.7278 -12.7247 -12.7247 -4.7518 -4.7518 -4.7458 -4.7458 -4.6166 -4.6166 -4.6082 -4.6082 -2.4252 -2.4252 -2.3715 -2.3715 -1.9071 -1.9071 -1.8140 -1.8140 -1.6700 -1.6700 -1.6222 -1.6222 -1.4001 -1.4001 -1.2649 -1.2649 -1.0040 -1.0040 -0.8358 -0.8358 -0.7975 -0.7975 -0.6561 -0.6561 0.8145 0.8145 0.8546 0.8546 1.2887 1.2887 1.3607 1.3607 1.4878 1.4878 1.5815 1.5815 2.0171 2.0171 2.0738 2.0738 4.2100 4.2100 4.2957 4.2957 4.3107 4.3107 4.3805 4.3805 4.7881 4.7881 4.7972 4.7972 5.5786 5.5786 5.7145 5.7145 5.8062 5.8062 5.9424 5.9424 8.8576 8.8576 8.9202 8.9202 9.0866 9.0866 9.2796 9.2796 9.4736 9.4736 9.5308 9.5308 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 0.9061 0.9061 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2478 0.0000 ( 15280 PWs) bands (ev): -86.4607 -86.4607 -86.4607 -86.4607 -52.1374 -52.1374 -52.1374 -52.1374 -50.4244 -50.4244 -50.4243 -50.4243 -50.3782 -50.3782 -50.3782 -50.3782 -14.4077 -14.4077 -14.4077 -14.4077 -14.2854 -14.2854 -14.2847 -14.2847 -12.8053 -12.8053 -12.8042 -12.8042 -12.7236 -12.7236 -12.7236 -12.7236 -4.7930 -4.7930 -4.7923 -4.7923 -4.5829 -4.5829 -4.5817 -4.5817 -2.3046 -2.3046 -2.3014 -2.3014 -1.9291 -1.9291 -1.9251 -1.9251 -1.5828 -1.5828 -1.5802 -1.5802 -1.3564 -1.3564 -1.3432 -1.3432 -0.9661 -0.9661 -0.9654 -0.9654 -0.7370 -0.7370 -0.7262 -0.7262 0.8828 0.8828 0.8843 0.8843 1.1892 1.1892 1.1939 1.1939 1.5510 1.5510 1.5551 1.5551 2.0895 2.0895 2.0921 2.0921 4.1966 4.1966 4.2223 4.2223 4.3418 4.3418 4.3826 4.3826 4.7835 4.7835 4.8014 4.8014 5.5730 5.5730 5.5771 5.5771 5.9846 5.9846 5.9853 5.9853 8.9638 8.9638 8.9647 8.9647 9.0669 9.0669 9.0676 9.0676 9.4141 9.4141 9.4181 9.4181 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 0.9357 0.9357 0.9148 0.9148 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2478 0.1231 ( 15260 PWs) bands (ev): -86.4605 -86.4605 -86.4605 -86.4605 -52.1373 -52.1373 -52.1373 -52.1373 -50.4243 -50.4243 -50.4243 -50.4243 -50.3781 -50.3781 -50.3781 -50.3781 -14.4040 -14.4040 -14.4040 -14.4040 -14.2891 -14.2891 -14.2888 -14.2888 -12.8123 -12.8123 -12.8118 -12.8118 -12.7159 -12.7159 -12.7158 -12.7158 -4.7836 -4.7836 -4.7832 -4.7832 -4.5923 -4.5923 -4.5917 -4.5917 -2.3096 -2.3096 -2.3081 -2.3081 -1.8241 -1.8241 -1.8212 -1.8212 -1.6539 -1.6539 -1.6538 -1.6538 -1.4783 -1.4783 -1.4708 -1.4708 -0.8632 -0.8632 -0.8607 -0.8607 -0.7278 -0.7278 -0.7211 -0.7211 0.7853 0.7853 0.7857 0.7857 1.3687 1.3687 1.3703 1.3703 1.4721 1.4721 1.4726 1.4726 2.0766 2.0766 2.0796 2.0796 4.2603 4.2603 4.2801 4.2801 4.3458 4.3458 4.3735 4.3735 4.7884 4.7884 4.7982 4.7982 5.6176 5.6176 5.6255 5.6255 5.8266 5.8266 5.8322 5.8322 8.8867 8.8867 8.8873 8.8873 9.2508 9.2508 9.2515 9.2515 9.3883 9.3883 9.3898 9.3898 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 0.3540 0.3540 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 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 5.6094 ev ! total energy = -779.80823898 Ry Harris-Foulkes estimate = -779.80823898 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -642.87566352 Ry hartree contribution = 354.40088151 Ry xc contribution = -124.60034915 Ry ewald contribution = -366.73227976 Ry smearing contrib. (-TS) = -0.00082805 Ry convergence has been achieved in 13 iterations Writing output data file CoH2xCN2x2.save init_run : 6.01s CPU 6.42s WALL ( 1 calls) electrons : 192.33s CPU 201.38s WALL ( 1 calls) Called by init_run: wfcinit : 5.60s CPU 5.81s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 167.75s CPU 176.14s WALL ( 13 calls) sum_band : 23.84s CPU 24.10s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.07s WALL ( 14 calls) newd : 0.51s CPU 0.52s WALL ( 14 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.95s WALL ( 810 calls) cegterg : 160.21s CPU 166.49s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.62s WALL ( 390 calls) addusdens : 0.22s CPU 0.23s WALL ( 13 calls) Called by *egterg: h_psi : 107.01s CPU 108.02s WALL ( 1380 calls) s_psi : 7.20s CPU 7.18s WALL ( 1380 calls) g_psi : 0.37s CPU 0.35s WALL ( 960 calls) cdiaghg : 22.26s CPU 22.53s WALL ( 1350 calls) cegterg:over : 9.58s CPU 9.64s WALL ( 960 calls) cegterg:upda : 8.16s CPU 8.13s WALL ( 960 calls) cegterg:last : 3.49s CPU 3.47s WALL ( 390 calls) cdiaghg:chol : 1.38s CPU 1.35s WALL ( 1350 calls) cdiaghg:inve : 0.98s CPU 1.00s WALL ( 1350 calls) cdiaghg:para : 1.70s CPU 1.77s WALL ( 2700 calls) Called by h_psi: h_psi:vloc : 87.47s CPU 88.35s WALL ( 1380 calls) h_psi:vnl : 18.70s CPU 18.78s WALL ( 1380 calls) add_vuspsi : 8.88s CPU 8.85s WALL ( 1380 calls) General routines calbec : 13.54s CPU 13.70s WALL ( 1770 calls) fft : 0.16s CPU 0.15s WALL ( 418 calls) ffts : 0.03s CPU 0.04s WALL ( 108 calls) fftw : 98.97s CPU 99.87s WALL ( 532152 calls) interpolate : 0.09s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 35.14s CPU 35.40s WALL ( 532678 calls) PWSCF : 3m26.18s CPU 3m41.34s WALL This run was terminated on: 16:14: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=