Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 24 6 14950 2294 330 Max 85 25 7 14959 2327 351 Sum 6063 1739 485 1076725 166437 24619 bravais-lattice index = 14 lattice parameter (alat) = 8.6984 a.u. unit-cell volume = 3947.7530 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.698409 celldm(2)= 1.575842 celldm(3)= 3.806431 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 1.575842 0.000000 ) a(3) = ( 0.000000 0.000000 3.806431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.634581 -0.000000 ) b(3) = ( 0.000000 0.000000 0.262713 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7879209 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9032153 ) 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 ) ( 0.7879209 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9032153 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7879209 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9032153 ) 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 ) ( 0.7879209 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9032153 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0875711), wk = 0.0555556 k( 3) = ( 0.0000000 0.2115271 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2115271 0.0875711), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0875711), wk = 0.1111111 k( 7) = ( 0.2500000 0.2115271 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2115271 0.0875711), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0875711), wk = 0.0555556 k( 11) = ( -0.5000000 0.2115271 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2115271 0.0875711), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 1076725 G-vectors FFT dimensions: ( 72, 120, 270) Smooth grid: 166437 G-vectors FFT dimensions: ( 40, 60, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.86 Mb ( 604, 202) NL pseudopotentials 3.13 Mb ( 302, 680) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.11 Mb ( 14956) G-vector shells 0.06 Mb ( 7461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.45 Mb ( 604, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 167.94103, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 8.8 total cpu time spent up to now is 98.1 secs total energy = -1162.41452830 Ry Harris-Foulkes estimate = -1162.53893884 Ry estimated scf accuracy < 0.27703230 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 10.0 total cpu time spent up to now is 153.9 secs total energy = -1162.32968739 Ry Harris-Foulkes estimate = -1162.63861588 Ry estimated scf accuracy < 0.79345446 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 9.4 total cpu time spent up to now is 202.7 secs total energy = -1162.49226273 Ry Harris-Foulkes estimate = -1162.51752533 Ry estimated scf accuracy < 0.08284509 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 4.3 total cpu time spent up to now is 229.2 secs total energy = -1162.50398070 Ry Harris-Foulkes estimate = -1162.50594506 Ry estimated scf accuracy < 0.00493483 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 10.7 total cpu time spent up to now is 289.7 secs total energy = -1162.50660265 Ry Harris-Foulkes estimate = -1162.50676350 Ry estimated scf accuracy < 0.00062845 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 3.2 total cpu time spent up to now is 315.2 secs total energy = -1162.50668996 Ry Harris-Foulkes estimate = -1162.50671552 Ry estimated scf accuracy < 0.00005516 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 5.0 total cpu time spent up to now is 354.0 secs total energy = -1162.50672081 Ry Harris-Foulkes estimate = -1162.50672672 Ry estimated scf accuracy < 0.00001423 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 3.2 total cpu time spent up to now is 378.5 secs total energy = -1162.50672234 Ry Harris-Foulkes estimate = -1162.50672312 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 5.0 total cpu time spent up to now is 419.3 secs total energy = -1162.50672335 Ry Harris-Foulkes estimate = -1162.50672381 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 439.0 secs total energy = -1162.50672320 Ry Harris-Foulkes estimate = -1162.50672341 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 5.0 total cpu time spent up to now is 475.2 secs total energy = -1162.50672345 Ry Harris-Foulkes estimate = -1162.50672350 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 494.9 secs total energy = -1162.50672341 Ry Harris-Foulkes estimate = -1162.50672345 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 4.0 total cpu time spent up to now is 524.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20801 PWs) bands (ev): -34.3830 -34.3830 -34.3830 -34.3830 -34.3821 -34.3821 -34.3821 -34.3821 -33.9280 -33.9280 -33.9279 -33.9279 -33.9180 -33.9180 -33.9180 -33.9180 -15.6407 -15.6407 -15.6401 -15.6401 -15.6347 -15.6347 -15.6338 -15.6338 -15.2830 -15.2830 -15.2768 -15.2768 -15.2749 -15.2749 -15.2679 -15.2679 -15.2516 -15.2516 -15.2489 -15.2489 -15.2460 -15.2460 -15.2442 -15.2442 -15.2334 -15.2334 -15.2309 -15.2309 -15.1965 -15.1965 -15.1955 -15.1955 -14.8907 -14.8907 -14.8906 -14.8906 -14.8381 -14.8381 -14.8379 -14.8379 -14.8245 -14.8245 -14.8244 -14.8244 -14.8029 -14.8029 -14.8028 -14.8028 -2.7009 -2.7009 -2.5133 -2.5133 -2.4844 -2.4844 -2.4147 -2.4147 -2.3824 -2.3824 -2.3642 -2.3642 -2.3201 -2.3201 -2.3124 -2.3124 -2.0676 -2.0676 -2.0668 -2.0668 -1.8836 -1.8836 -1.8498 -1.8498 -1.7862 -1.7862 -1.7546 -1.7546 -1.5908 -1.5908 -1.5812 -1.5812 -1.4035 -1.4035 -1.3978 -1.3978 -1.3748 -1.3748 -1.3703 -1.3703 -1.3443 -1.3443 -1.3434 -1.3434 -1.1896 -1.1896 -1.0209 -1.0209 -0.8310 -0.8310 -0.7993 -0.7993 -0.6685 -0.6685 -0.6265 -0.6265 2.6538 2.6538 2.7117 2.7117 3.3209 3.3209 4.0339 4.0339 4.0917 4.0917 4.1079 4.1079 4.3719 4.3719 4.4187 4.4187 5.1498 5.1498 5.3291 5.3291 5.4040 5.4040 5.5598 5.5598 5.6718 5.6718 5.7200 5.7200 5.7644 5.7644 5.9413 5.9413 6.1187 6.1187 6.1643 6.1643 6.4114 6.4114 6.5073 6.5073 6.7633 6.7633 6.8126 6.8126 7.3391 7.3391 7.4856 7.4856 7.6448 7.6448 7.8732 7.8732 8.1278 8.1278 8.4995 8.4995 8.5528 8.5528 8.7540 8.7540 8.8789 8.8789 9.0078 9.0078 9.0862 9.0862 9.1405 9.1405 9.3546 9.3546 9.4415 9.4415 9.5265 9.5265 9.5811 9.5811 9.6906 9.6906 9.7485 9.7485 9.7652 9.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0876 ( 20846 PWs) bands (ev): -34.3830 -34.3830 -34.3830 -34.3830 -34.3821 -34.3821 -34.3821 -34.3821 -33.9280 -33.9280 -33.9279 -33.9279 -33.9180 -33.9180 -33.9180 -33.9180 -15.6406 -15.6406 -15.6403 -15.6403 -15.6344 -15.6344 -15.6340 -15.6340 -15.2822 -15.2822 -15.2796 -15.2796 -15.2719 -15.2719 -15.2691 -15.2691 -15.2510 -15.2510 -15.2497 -15.2497 -15.2455 -15.2455 -15.2446 -15.2446 -15.2327 -15.2327 -15.2315 -15.2315 -15.1962 -15.1962 -15.1957 -15.1957 -14.8907 -14.8907 -14.8907 -14.8907 -14.8381 -14.8381 -14.8380 -14.8380 -14.8245 -14.8245 -14.8245 -14.8245 -14.8029 -14.8029 -14.8029 -14.8029 -2.6721 -2.6721 -2.5954 -2.5954 -2.4289 -2.4289 -2.4117 -2.4117 -2.3849 -2.3849 -2.3674 -2.3674 -2.3196 -2.3196 -2.3146 -2.3146 -2.0673 -2.0673 -2.0668 -2.0668 -1.8692 -1.8692 -1.8527 -1.8527 -1.7819 -1.7819 -1.7650 -1.7650 -1.5888 -1.5888 -1.5839 -1.5839 -1.4014 -1.4014 -1.3987 -1.3987 -1.3739 -1.3739 -1.3717 -1.3717 -1.3441 -1.3441 -1.3437 -1.3437 -1.1587 -1.1587 -1.0771 -1.0771 -0.8252 -0.8252 -0.8068 -0.8068 -0.6458 -0.6458 -0.6261 -0.6261 2.6626 2.6626 2.6935 2.6935 3.4653 3.4653 3.8082 3.8082 3.9880 3.9880 4.0800 4.0800 4.3516 4.3516 4.5965 4.5965 5.1445 5.1445 5.5302 5.5302 5.5782 5.5782 5.6128 5.6128 5.6494 5.6494 5.7719 5.7719 5.8490 5.8490 5.8922 5.8922 5.9364 5.9364 6.0649 6.0649 6.2061 6.2061 6.4716 6.4716 6.7036 6.7036 7.0105 7.0105 7.0850 7.0850 7.3584 7.3584 7.6723 7.6723 7.8014 7.8014 8.4977 8.4977 8.6804 8.6804 8.7547 8.7547 8.7780 8.7780 8.9724 8.9724 9.0024 9.0024 9.0799 9.0799 9.1791 9.1791 9.3982 9.3982 9.4464 9.4464 9.4944 9.4944 9.5484 9.5484 9.5776 9.5776 9.5920 9.5920 9.6524 9.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115-0.0000 ( 20816 PWs) bands (ev): -34.3829 -34.3829 -34.3829 -34.3829 -34.3822 -34.3822 -34.3822 -34.3822 -33.9255 -33.9255 -33.9255 -33.9255 -33.9205 -33.9205 -33.9205 -33.9205 -15.6395 -15.6395 -15.6391 -15.6391 -15.6356 -15.6356 -15.6352 -15.6352 -15.2788 -15.2788 -15.2755 -15.2755 -15.2751 -15.2751 -15.2711 -15.2711 -15.2500 -15.2500 -15.2489 -15.2489 -15.2457 -15.2457 -15.2443 -15.2443 -15.2231 -15.2231 -15.2213 -15.2213 -15.2041 -15.2041 -15.2034 -15.2034 -14.8748 -14.8748 -14.8747 -14.8747 -14.8422 -14.8422 -14.8422 -14.8422 -14.8283 -14.8283 -14.8283 -14.8283 -14.8157 -14.8157 -14.8156 -14.8156 -2.5647 -2.5647 -2.4555 -2.4555 -2.4247 -2.4247 -2.4101 -2.4101 -2.3848 -2.3848 -2.3670 -2.3670 -2.3117 -2.3117 -2.2952 -2.2952 -2.0358 -2.0358 -2.0148 -2.0148 -1.9136 -1.9136 -1.8726 -1.8726 -1.7742 -1.7742 -1.7302 -1.7302 -1.6271 -1.6271 -1.6249 -1.6249 -1.4002 -1.4002 -1.3936 -1.3936 -1.3850 -1.3850 -1.3813 -1.3813 -1.3117 -1.3117 -1.3032 -1.3032 -1.1852 -1.1852 -1.1037 -1.1037 -0.9649 -0.9649 -0.8821 -0.8821 -0.8365 -0.8365 -0.7981 -0.7981 2.7224 2.7224 2.8696 2.8696 3.0729 3.0729 3.5180 3.5180 4.2876 4.2876 4.4064 4.4064 4.7424 4.7424 5.0840 5.0840 5.2329 5.2329 5.4817 5.4817 5.5853 5.5853 5.6845 5.6845 5.7405 5.7405 5.8055 5.8055 5.8518 5.8518 5.9284 5.9284 6.1201 6.1201 6.1656 6.1656 6.2391 6.2391 6.4367 6.4367 6.5058 6.5058 6.5495 6.5495 6.6535 6.6535 6.9727 6.9727 7.9445 7.9445 8.1431 8.1431 8.1749 8.1749 8.3314 8.3314 8.4967 8.4967 8.7392 8.7392 8.7607 8.7607 8.8196 8.8196 9.2711 9.2711 9.3175 9.3175 9.4053 9.4053 9.4682 9.4682 9.5233 9.5233 9.7125 9.7125 9.7496 9.7496 9.7698 9.7699 9.8800 9.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 0.0876 ( 20833 PWs) bands (ev): -34.3829 -34.3829 -34.3829 -34.3829 -34.3822 -34.3822 -34.3822 -34.3822 -33.9255 -33.9255 -33.9255 -33.9255 -33.9205 -33.9205 -33.9205 -33.9205 -15.6394 -15.6394 -15.6392 -15.6392 -15.6355 -15.6355 -15.6353 -15.6353 -15.2783 -15.2783 -15.2771 -15.2771 -15.2733 -15.2733 -15.2717 -15.2717 -15.2498 -15.2498 -15.2492 -15.2492 -15.2453 -15.2453 -15.2447 -15.2447 -15.2227 -15.2227 -15.2218 -15.2218 -15.2039 -15.2039 -15.2036 -15.2036 -14.8748 -14.8748 -14.8748 -14.8748 -14.8422 -14.8422 -14.8422 -14.8422 -14.8283 -14.8283 -14.8283 -14.8283 -14.8157 -14.8157 -14.8157 -14.8157 -2.5445 -2.5445 -2.4947 -2.4947 -2.4192 -2.4192 -2.4062 -2.4062 -2.3785 -2.3785 -2.3652 -2.3652 -2.3081 -2.3081 -2.2994 -2.2994 -2.0318 -2.0318 -2.0216 -2.0216 -1.9035 -1.9035 -1.8835 -1.8835 -1.7589 -1.7589 -1.7371 -1.7371 -1.6275 -1.6275 -1.6262 -1.6262 -1.3985 -1.3985 -1.3953 -1.3953 -1.3839 -1.3839 -1.3821 -1.3821 -1.3103 -1.3103 -1.3062 -1.3062 -1.1637 -1.1637 -1.1225 -1.1225 -0.9560 -0.9560 -0.9004 -0.9004 -0.8344 -0.8344 -0.7955 -0.7955 2.7774 2.7774 2.9183 2.9183 3.0629 3.0629 3.3411 3.3411 4.2881 4.2881 4.3174 4.3174 5.0132 5.0132 5.1301 5.1301 5.3756 5.3756 5.4730 5.4730 5.5834 5.5834 5.6442 5.6442 5.7018 5.7018 5.7416 5.7416 5.7919 5.7919 5.9659 5.9659 6.0888 6.0888 6.1675 6.1675 6.2381 6.2381 6.3423 6.3423 6.4363 6.4363 6.5593 6.5593 6.6768 6.6768 6.8584 6.8584 7.9705 7.9705 8.0359 8.0359 8.3361 8.3361 8.3567 8.3567 8.5725 8.5725 8.7266 8.7266 8.9062 8.9062 8.9898 8.9898 9.2361 9.2361 9.3372 9.3372 9.3660 9.3660 9.4935 9.4935 9.5529 9.5529 9.5834 9.5834 9.6419 9.6419 9.8195 9.8195 9.8589 9.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20835 PWs) bands (ev): -34.3826 -34.3826 -34.3826 -34.3826 -34.3820 -34.3820 -34.3820 -34.3820 -33.9276 -33.9276 -33.9276 -33.9276 -33.9176 -33.9176 -33.9176 -33.9176 -15.6414 -15.6414 -15.6408 -15.6408 -15.6371 -15.6371 -15.6364 -15.6364 -15.2810 -15.2810 -15.2767 -15.2767 -15.2732 -15.2732 -15.2685 -15.2685 -15.2564 -15.2564 -15.2534 -15.2534 -15.2520 -15.2520 -15.2499 -15.2499 -15.2342 -15.2342 -15.2328 -15.2328 -15.1996 -15.1996 -15.1987 -15.1987 -14.8906 -14.8906 -14.8904 -14.8904 -14.8428 -14.8428 -14.8424 -14.8424 -14.8302 -14.8302 -14.8298 -14.8298 -14.8046 -14.8046 -14.8044 -14.8044 -2.5066 -2.5066 -2.4799 -2.4799 -2.4386 -2.4386 -2.3901 -2.3901 -2.3511 -2.3511 -2.3393 -2.3393 -2.2558 -2.2558 -2.1814 -2.1814 -2.0296 -2.0296 -2.0176 -2.0176 -1.9544 -1.9544 -1.9009 -1.9009 -1.6778 -1.6778 -1.6176 -1.6176 -1.5608 -1.5608 -1.5408 -1.5408 -1.3936 -1.3936 -1.3582 -1.3582 -1.3559 -1.3559 -1.3471 -1.3471 -1.3358 -1.3358 -1.3300 -1.3300 -1.0411 -1.0411 -0.8594 -0.8594 -0.7332 -0.7332 -0.6856 -0.6856 -0.6214 -0.6214 -0.5863 -0.5863 2.6129 2.6129 2.7223 2.7223 3.6350 3.6350 3.7055 3.7055 3.9795 3.9795 4.1354 4.1354 4.2170 4.2170 4.2316 4.2316 4.5792 4.5792 4.6557 4.6557 4.8473 4.8473 4.9496 4.9496 5.1042 5.1042 5.1772 5.1772 5.2398 5.2398 5.3912 5.3912 5.5665 5.5665 5.8828 5.8828 5.9814 5.9814 6.0317 6.0317 6.1552 6.1552 6.4445 6.4445 6.5635 6.5635 6.7230 6.7230 8.3014 8.3014 8.4247 8.4247 8.6385 8.6385 8.7337 8.7337 8.7717 8.7717 8.8517 8.8517 8.9276 8.9276 9.1249 9.1249 9.1597 9.1597 9.3365 9.3365 9.4349 9.4349 9.4989 9.4989 9.5301 9.5301 9.5574 9.5574 9.7994 9.7994 9.8935 9.8935 9.9926 9.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0876 ( 20822 PWs) bands (ev): -34.3826 -34.3826 -34.3826 -34.3826 -34.3820 -34.3820 -34.3819 -34.3819 -33.9276 -33.9276 -33.9276 -33.9276 -33.9176 -33.9176 -33.9176 -33.9176 -15.6413 -15.6413 -15.6410 -15.6410 -15.6369 -15.6369 -15.6366 -15.6366 -15.2803 -15.2803 -15.2784 -15.2784 -15.2714 -15.2714 -15.2693 -15.2693 -15.2559 -15.2559 -15.2543 -15.2543 -15.2514 -15.2514 -15.2501 -15.2501 -15.2338 -15.2338 -15.2331 -15.2331 -15.1995 -15.1995 -15.1989 -15.1989 -14.8906 -14.8906 -14.8904 -14.8904 -14.8428 -14.8428 -14.8424 -14.8424 -14.8302 -14.8302 -14.8298 -14.8298 -14.8046 -14.8046 -14.8044 -14.8044 -2.4991 -2.4991 -2.4844 -2.4844 -2.4325 -2.4325 -2.4036 -2.4036 -2.3492 -2.3492 -2.3429 -2.3429 -2.2474 -2.2474 -2.1844 -2.1844 -2.0291 -2.0291 -2.0185 -2.0185 -1.9557 -1.9557 -1.9006 -1.9006 -1.6736 -1.6736 -1.6192 -1.6192 -1.5562 -1.5562 -1.5449 -1.5449 -1.3936 -1.3936 -1.3579 -1.3579 -1.3562 -1.3562 -1.3470 -1.3470 -1.3355 -1.3355 -1.3308 -1.3308 -1.0045 -1.0045 -0.9175 -0.9175 -0.7200 -0.7200 -0.6919 -0.6919 -0.6065 -0.6065 -0.5870 -0.5870 2.6382 2.6382 2.6958 2.6958 3.6674 3.6674 3.7285 3.7285 3.9735 3.9735 4.1010 4.1010 4.1640 4.1640 4.2201 4.2201 4.5254 4.5254 4.5866 4.5866 4.9766 4.9766 5.0421 5.0421 5.0591 5.0591 5.1511 5.1511 5.3568 5.3568 5.4639 5.4639 5.6792 5.6792 5.7189 5.7189 5.8361 5.8361 5.9845 5.9845 6.2382 6.2382 6.3803 6.3803 6.6153 6.6153 6.6909 6.6909 8.3856 8.3856 8.5003 8.5003 8.5645 8.5645 8.6769 8.6769 8.8207 8.8207 8.8940 8.8940 8.9072 8.9072 9.0354 9.0354 9.2147 9.2147 9.3437 9.3437 9.3962 9.3962 9.4168 9.4168 9.5689 9.5690 9.6831 9.6831 9.7515 9.7515 9.7995 9.7995 10.0381 10.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115-0.0000 ( 20784 PWs) bands (ev): -34.3825 -34.3825 -34.3825 -34.3825 -34.3820 -34.3820 -34.3820 -34.3820 -33.9251 -33.9251 -33.9251 -33.9251 -33.9201 -33.9201 -33.9201 -33.9201 -15.6405 -15.6405 -15.6402 -15.6402 -15.6377 -15.6377 -15.6374 -15.6374 -15.2773 -15.2773 -15.2754 -15.2754 -15.2736 -15.2736 -15.2711 -15.2711 -15.2550 -15.2550 -15.2537 -15.2537 -15.2514 -15.2514 -15.2500 -15.2500 -15.2243 -15.2243 -15.2231 -15.2231 -15.2066 -15.2066 -15.2060 -15.2060 -14.8750 -14.8750 -14.8748 -14.8748 -14.8434 -14.8434 -14.8431 -14.8431 -14.8354 -14.8354 -14.8350 -14.8350 -14.8191 -14.8191 -14.8190 -14.8190 -2.4805 -2.4805 -2.4688 -2.4688 -2.4165 -2.4165 -2.3799 -2.3799 -2.3190 -2.3190 -2.2964 -2.2964 -2.2255 -2.2255 -2.1865 -2.1865 -2.0180 -2.0180 -2.0146 -2.0146 -1.8878 -1.8878 -1.8623 -1.8623 -1.6857 -1.6857 -1.6255 -1.6255 -1.5727 -1.5727 -1.5546 -1.5546 -1.3911 -1.3911 -1.3772 -1.3772 -1.3472 -1.3472 -1.3439 -1.3439 -1.2901 -1.2901 -1.2643 -1.2643 -1.0624 -1.0624 -0.9785 -0.9785 -0.8637 -0.8637 -0.7701 -0.7701 -0.7314 -0.7314 -0.6723 -0.6723 2.7120 2.7120 2.8816 2.8816 3.1033 3.1033 3.2653 3.2653 4.1885 4.1885 4.2623 4.2623 4.2986 4.2986 4.4108 4.4108 4.6417 4.6417 4.7696 4.7696 4.8111 4.8111 5.1687 5.1687 5.2536 5.2536 5.3405 5.3405 5.4318 5.4318 5.5246 5.5246 5.6981 5.6981 5.8322 5.8322 5.8858 5.8858 6.0539 6.0539 6.2168 6.2168 6.2691 6.2691 6.3091 6.3091 6.4917 6.4917 8.4698 8.4698 8.4859 8.4859 8.6269 8.6269 8.8122 8.8122 8.9317 8.9317 8.9593 8.9593 9.0440 9.0440 9.2352 9.2352 9.2722 9.2722 9.3340 9.3340 9.4020 9.4020 9.4811 9.4811 9.5527 9.5527 9.6884 9.6884 9.7444 9.7444 10.0136 10.0136 10.0721 10.0721 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 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-15.6377 -15.6377 -15.6375 -15.6375 -15.2770 -15.2770 -15.2761 -15.2761 -15.2728 -15.2728 -15.2716 -15.2716 -15.2547 -15.2547 -15.2540 -15.2540 -15.2511 -15.2511 -15.2503 -15.2503 -15.2241 -15.2241 -15.2234 -15.2234 -15.2066 -15.2066 -15.2061 -15.2061 -14.8750 -14.8750 -14.8748 -14.8748 -14.8434 -14.8434 -14.8431 -14.8431 -14.8354 -14.8354 -14.8350 -14.8350 -14.8191 -14.8191 -14.8190 -14.8190 -2.4785 -2.4785 -2.4711 -2.4711 -2.4086 -2.4086 -2.3889 -2.3889 -2.3166 -2.3166 -2.3005 -2.3005 -2.2176 -2.2176 -2.1914 -2.1914 -2.0170 -2.0170 -2.0153 -2.0153 -1.8867 -1.8867 -1.8667 -1.8667 -1.6815 -1.6815 -1.6271 -1.6271 -1.5713 -1.5713 -1.5559 -1.5559 -1.3911 -1.3911 -1.3772 -1.3772 -1.3472 -1.3472 -1.3439 -1.3439 -1.2871 -1.2871 -1.2697 -1.2697 -1.0406 -1.0406 -0.9986 -0.9986 -0.8494 -0.8494 -0.7948 -0.7948 -0.7165 -0.7165 -0.6767 -0.6767 2.7507 2.7507 2.8367 2.8367 3.1469 3.1469 3.2331 3.2331 4.1500 4.1500 4.1632 4.1632 4.3941 4.3941 4.4634 4.4634 4.5911 4.5911 4.6949 4.6949 4.9571 4.9571 5.1601 5.1601 5.2310 5.2310 5.2958 5.2958 5.4895 5.4895 5.6365 5.6365 5.7110 5.7110 5.7989 5.7989 5.8878 5.8878 5.9693 5.9693 6.2152 6.2152 6.2400 6.2400 6.3339 6.3339 6.4237 6.4237 8.5423 8.5423 8.5876 8.5876 8.6470 8.6470 8.8017 8.8017 8.9365 8.9365 8.9839 8.9839 9.0647 9.0647 9.1688 9.1688 9.2103 9.2103 9.2522 9.2522 9.3468 9.3468 9.3689 9.3689 9.6227 9.6227 9.6849 9.6849 9.8396 9.8396 9.9547 9.9547 10.1247 10.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20718 PWs) bands (ev): -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -33.9273 -33.9273 -33.9273 -33.9273 -33.9173 -33.9173 -33.9173 -33.9173 -15.6409 -15.6409 -15.6409 -15.6409 -15.6403 -15.6403 -15.6403 -15.6403 -15.2778 -15.2778 -15.2778 -15.2778 -15.2708 -15.2708 -15.2708 -15.2708 -15.2596 -15.2596 -15.2596 -15.2596 -15.2560 -15.2560 -15.2560 -15.2560 -15.2345 -15.2345 -15.2345 -15.2345 -15.2025 -15.2025 -15.2025 -15.2025 -14.8906 -14.8906 -14.8906 -14.8906 -14.8480 -14.8480 -14.8480 -14.8480 -14.8347 -14.8347 -14.8347 -14.8347 -14.8052 -14.8052 -14.8052 -14.8052 -2.4562 -2.4562 -2.4562 -2.4562 -2.4144 -2.4144 -2.4144 -2.4144 -2.3074 -2.3074 -2.3074 -2.3074 -2.1221 -2.1221 -2.1221 -2.1221 -2.0174 -2.0174 -2.0174 -2.0174 -1.7171 -1.7171 -1.7171 -1.7171 -1.6815 -1.6815 -1.6815 -1.6815 -1.5012 -1.5012 -1.5012 -1.5012 -1.3508 -1.3508 -1.3508 -1.3508 -1.3312 -1.3312 -1.3312 -1.3312 -1.1832 -1.1832 -1.1832 -1.1832 -0.7034 -0.7034 -0.7034 -0.7034 -0.6721 -0.6721 -0.6721 -0.6721 -0.5641 -0.5641 -0.5641 -0.5641 2.2280 2.2280 2.2280 2.2280 3.1415 3.1415 3.1415 3.1415 3.5261 3.5261 3.5261 3.5261 4.2573 4.2573 4.2573 4.2573 4.6479 4.6479 4.6479 4.6479 4.8183 4.8183 4.8183 4.8183 5.1599 5.1599 5.1599 5.1599 5.3108 5.3108 5.3108 5.3108 5.5580 5.5580 5.5580 5.5580 5.7341 5.7341 5.7341 5.7341 5.9117 5.9117 5.9117 5.9117 6.0546 6.0546 6.0546 6.0546 8.1921 8.1921 8.1921 8.1921 8.4181 8.4181 8.4181 8.4181 8.4754 8.4754 8.4754 8.4754 8.7632 8.7632 8.7632 8.7632 9.3611 9.3611 9.3611 9.3611 9.4721 9.4721 9.4721 9.4721 9.8615 9.8615 9.8616 9.8616 9.9866 9.9866 9.9866 9.9866 10.1092 10.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0876 ( 20746 PWs) bands (ev): 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-0.5705 -0.5698 -0.5698 2.2281 2.2281 2.2281 2.2281 3.1436 3.1436 3.1438 3.1438 3.5180 3.5180 3.5185 3.5185 4.2712 4.2712 4.2714 4.2714 4.6375 4.6375 4.6382 4.6382 4.7994 4.7994 4.8080 4.8080 5.1801 5.1801 5.2209 5.2209 5.3293 5.3293 5.3663 5.3663 5.5055 5.5055 5.5176 5.5176 5.7011 5.7011 5.7313 5.7313 5.9101 5.9101 5.9363 5.9363 6.0200 6.0200 6.0319 6.0319 8.2564 8.2564 8.2685 8.2685 8.4343 8.4343 8.4635 8.4635 8.5842 8.5842 8.5974 8.5974 8.6796 8.6796 8.7154 8.7154 9.0469 9.0469 9.0477 9.0477 9.5607 9.5607 9.5749 9.5749 9.7950 9.7950 9.8097 9.8097 10.1028 10.1029 10.1038 10.1038 10.1167 10.1168 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2115 0.0000 ( 20758 PWs) bands (ev): -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -33.9248 -33.9248 -33.9248 -33.9248 -33.9198 -33.9198 -33.9198 -33.9198 -15.6408 -15.6408 -15.6408 -15.6408 -15.6405 -15.6405 -15.6405 -15.6405 -15.2758 -15.2758 -15.2758 -15.2758 -15.2723 -15.2723 -15.2723 -15.2723 -15.2585 -15.2585 -15.2585 -15.2585 -15.2563 -15.2563 -15.2563 -15.2563 -15.2252 -15.2252 -15.2252 -15.2252 -15.2091 -15.2091 -15.2091 -15.2091 -14.8757 -14.8757 -14.8757 -14.8757 -14.8460 -14.8460 -14.8460 -14.8460 -14.8406 -14.8406 -14.8406 -14.8406 -14.8211 -14.8211 -14.8211 -14.8211 -2.4420 -2.4420 -2.4420 -2.4420 -2.4221 -2.4221 -2.4221 -2.4221 -2.2618 -2.2618 -2.2618 -2.2618 -2.1779 -2.1779 -2.1779 -2.1779 -1.9224 -1.9224 -1.9224 -1.9224 -1.7960 -1.7960 -1.7960 -1.7960 -1.6052 -1.6052 -1.6052 -1.6052 -1.5280 -1.5280 -1.5280 -1.5280 -1.3437 -1.3437 -1.3437 -1.3437 -1.3348 -1.3348 -1.3348 -1.3348 -1.1044 -1.1044 -1.1044 -1.1044 -0.8416 -0.8416 -0.8416 -0.8416 -0.6518 -0.6518 -0.6518 -0.6518 -0.6004 -0.6004 -0.6004 -0.6004 2.2848 2.2848 2.2848 2.2848 2.7167 2.7167 2.7167 2.7167 3.7027 3.7027 3.7027 3.7027 4.1137 4.1137 4.1137 4.1137 4.6013 4.6013 4.6013 4.6013 4.8950 4.8950 4.8950 4.8950 5.1163 5.1163 5.1163 5.1163 5.3877 5.3877 5.3877 5.3877 5.6558 5.6558 5.6558 5.6558 5.8533 5.8533 5.8533 5.8533 6.0097 6.0097 6.0097 6.0097 6.1563 6.1563 6.1563 6.1563 8.4655 8.4655 8.4655 8.4655 8.5184 8.5184 8.5184 8.5184 8.8880 8.8880 8.8880 8.8880 8.9317 8.9317 8.9317 8.9317 9.3094 9.3094 9.3094 9.3094 9.3534 9.3534 9.3534 9.3534 9.6022 9.6022 9.6022 9.6022 9.6715 9.6715 9.6715 9.6715 10.3052 10.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2115 0.0876 ( 20780 PWs) bands (ev): -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -34.3820 -33.9248 -33.9248 -33.9248 -33.9248 -33.9198 -33.9198 -33.9198 -33.9198 -15.6408 -15.6408 -15.6408 -15.6408 -15.6405 -15.6405 -15.6405 -15.6405 -15.2758 -15.2758 -15.2757 -15.2757 -15.2724 -15.2724 -15.2723 -15.2723 -15.2585 -15.2585 -15.2582 -15.2582 -15.2565 -15.2565 -15.2563 -15.2563 -15.2252 -15.2252 -15.2252 -15.2252 -15.2091 -15.2091 -15.2091 -15.2091 -14.8757 -14.8757 -14.8757 -14.8757 -14.8460 -14.8460 -14.8460 -14.8460 -14.8406 -14.8406 -14.8406 -14.8406 -14.8211 -14.8211 -14.8211 -14.8211 -2.4421 -2.4421 -2.4418 -2.4418 -2.4223 -2.4223 -2.4219 -2.4219 -2.2620 -2.2620 -2.2617 -2.2617 -2.1779 -2.1779 -2.1778 -2.1778 -1.9224 -1.9224 -1.9223 -1.9223 -1.7962 -1.7962 -1.7961 -1.7961 -1.6052 -1.6052 -1.6051 -1.6051 -1.5281 -1.5281 -1.5281 -1.5281 -1.3437 -1.3437 -1.3436 -1.3436 -1.3349 -1.3349 -1.3348 -1.3348 -1.1043 -1.1043 -1.1043 -1.1043 -0.8424 -0.8424 -0.8423 -0.8423 -0.6494 -0.6494 -0.6489 -0.6489 -0.6027 -0.6027 -0.6023 -0.6023 2.2860 2.2860 2.2860 2.2860 2.7184 2.7184 2.7184 2.7184 3.6768 3.6768 3.6769 3.6769 4.1125 4.1125 4.1149 4.1149 4.6677 4.6677 4.6926 4.6926 4.8649 4.8649 4.8986 4.8986 5.1541 5.1541 5.1554 5.1554 5.3201 5.3201 5.3316 5.3316 5.5853 5.5853 5.5987 5.5987 5.8332 5.8332 5.8454 5.8454 6.0363 6.0363 6.0396 6.0396 6.1702 6.1702 6.1725 6.1725 8.4764 8.4764 8.4865 8.4865 8.5834 8.5834 8.6082 8.6082 8.8701 8.8701 8.8866 8.8866 9.0316 9.0316 9.0318 9.0318 9.1692 9.1692 9.1734 9.1734 9.3427 9.3427 9.3466 9.3466 9.5183 9.5183 9.5291 9.5291 9.7597 9.7597 9.7680 9.7680 10.2256 10.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5636 ev ! total energy = -1162.50672344 Ry Harris-Foulkes estimate = -1162.50672344 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -463.55743045 Ry hartree contribution = 301.78017310 Ry xc contribution = -287.21891517 Ry ewald contribution = -713.51054839 Ry smearing contrib. (-TS) = -0.00000254 Ry convergence has been achieved in 13 iterations Writing output data file Ca2CdSb2.save init_run : 15.60s CPU 11.24s WALL ( 1 calls) electrons : 637.36s CPU 510.46s WALL ( 1 calls) Called by init_run: wfcinit : 11.26s CPU 7.96s WALL ( 1 calls) potinit : 0.50s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 485.96s CPU 424.60s WALL ( 14 calls) sum_band : 125.22s CPU 67.71s WALL ( 14 calls) v_of_rho : 1.16s CPU 0.60s WALL ( 14 calls) v_h : 0.13s CPU 0.06s WALL ( 14 calls) v_xc : 1.03s CPU 0.54s WALL ( 14 calls) newd : 24.55s CPU 16.65s WALL ( 14 calls) mix_rho : 0.75s CPU 0.38s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.29s CPU 0.69s WALL ( 348 calls) cegterg : 466.04s CPU 414.34s WALL ( 168 calls) Called by sum_band: sum_band:bec : 14.25s CPU 7.21s WALL ( 168 calls) addusdens : 20.34s CPU 13.68s WALL ( 14 calls) Called by *egterg: h_psi : 244.84s CPU 190.97s WALL ( 1135 calls) s_psi : 28.32s CPU 28.28s WALL ( 1135 calls) g_psi : 0.21s CPU 0.26s WALL ( 955 calls) cdiaghg : 153.39s CPU 154.06s WALL ( 1111 calls) cegterg:over : 19.24s CPU 19.24s WALL ( 955 calls) cegterg:upda : 14.10s CPU 14.22s WALL ( 955 calls) cegterg:last : 4.50s CPU 4.51s WALL ( 172 calls) cdiaghg:chol : 6.66s CPU 6.73s WALL ( 1111 calls) cdiaghg:inve : 5.84s CPU 5.77s WALL ( 1111 calls) cdiaghg:para : 11.87s CPU 12.21s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 195.24s CPU 142.18s WALL ( 1135 calls) h_psi:vnl : 48.93s CPU 48.25s WALL ( 1135 calls) add_vuspsi : 23.50s CPU 23.73s WALL ( 1135 calls) General routines calbec : 45.07s CPU 34.54s WALL ( 1303 calls) fft : 4.37s CPU 2.27s WALL ( 428 calls) ffts : 0.30s CPU 0.16s WALL ( 112 calls) fftw : 236.70s CPU 160.25s WALL ( 492356 calls) interpolate : 1.09s CPU 0.57s WALL ( 112 calls) Parallel routines fft_scatter : 168.32s CPU 122.92s WALL ( 492896 calls) PWSCF : 11m 9.10s CPU 9m 1.16s WALL This run was terminated on: 23:17:22 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=