Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:53:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 10 3652 3652 518 Max 40 40 11 3664 3664 533 Sum 2859 2859 785 263393 263393 37841 bravais-lattice index = 14 lattice parameter (alat) = 6.8385 a.u. unit-cell volume = 2723.8658 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.838540 celldm(2)= 2.394495 celldm(3)= 3.556980 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 2.394495 0.000000 ) a(3) = ( 0.000000 0.000000 3.556980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.417625 -0.000000 ) b(3) = ( 0.000000 0.000000 0.281137 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1972477 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7784901 ) 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 ) ( -1.1972477 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7784901 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1972477 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7784901 ) 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 ) ( 1.1972477 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7784901 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0937125), wk = 0.0317460 k( 3) = ( 0.0000000 0.1392082 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1392082 0.0937125), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0937125), wk = 0.0634921 k( 7) = ( 0.1428571 0.1392082 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1392082 0.0937125), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0937125), wk = 0.0634921 k( 11) = ( 0.2857143 0.1392082 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1392082 0.0937125), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0937125), wk = 0.0634921 k( 15) = ( 0.4285714 0.1392082 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1392082 0.0937125), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 263393 G-vectors FFT dimensions: ( 40, 96, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.50 Mb ( 920, 178) NL pseudopotentials 4.77 Mb ( 460, 680) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.03 Mb ( 3664) G-vector shells 0.01 Mb ( 1792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.00 Mb ( 920, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.69 Mb ( 680, 2, 178) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 147.99161, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 41.2 secs total energy = -1004.76296800 Ry Harris-Foulkes estimate = -1018.37014567 Ry estimated scf accuracy < 15.95584070 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 83.3 secs total energy = -1001.21601277 Ry Harris-Foulkes estimate = -1062.55822258 Ry estimated scf accuracy < 253.56636632 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 113.7 secs total energy = -1014.31776149 Ry Harris-Foulkes estimate = -1018.03629890 Ry estimated scf accuracy < 19.55080489 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 134.8 secs total energy = -1016.21519906 Ry Harris-Foulkes estimate = -1016.34171317 Ry estimated scf accuracy < 0.34598189 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 5.8 total cpu time spent up to now is 172.1 secs total energy = -1016.34976141 Ry Harris-Foulkes estimate = -1016.38452856 Ry estimated scf accuracy < 0.12936322 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 2.6 total cpu time spent up to now is 195.6 secs total energy = -1016.35411409 Ry Harris-Foulkes estimate = -1016.36900587 Ry estimated scf accuracy < 0.05344066 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.9 total cpu time spent up to now is 221.1 secs total energy = -1016.36124904 Ry Harris-Foulkes estimate = -1016.36353627 Ry estimated scf accuracy < 0.00739037 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 4.8 total cpu time spent up to now is 248.6 secs total energy = -1016.36240574 Ry Harris-Foulkes estimate = -1016.36291059 Ry estimated scf accuracy < 0.00371107 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.1 total cpu time spent up to now is 269.1 secs total energy = -1016.36240335 Ry Harris-Foulkes estimate = -1016.36260095 Ry estimated scf accuracy < 0.00118860 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 2.2 total cpu time spent up to now is 290.4 secs total energy = -1016.36247118 Ry Harris-Foulkes estimate = -1016.36249858 Ry estimated scf accuracy < 0.00010586 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 4.4 total cpu time spent up to now is 321.0 secs total energy = -1016.36250372 Ry Harris-Foulkes estimate = -1016.36251227 Ry estimated scf accuracy < 0.00002972 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.1 total cpu time spent up to now is 343.6 secs total energy = -1016.36250708 Ry Harris-Foulkes estimate = -1016.36250753 Ry estimated scf accuracy < 0.00000306 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.4 total cpu time spent up to now is 368.6 secs total energy = -1016.36250770 Ry Harris-Foulkes estimate = -1016.36250766 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 395.6 secs total energy = -1016.36250776 Ry Harris-Foulkes estimate = -1016.36250776 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 417.7 secs total energy = -1016.36250780 Ry Harris-Foulkes estimate = -1016.36250778 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 3.2 total cpu time spent up to now is 447.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32909 PWs) bands (ev): -63.3314 -63.3314 -63.3312 -63.3312 -63.3299 -63.3299 -63.3292 -63.3292 -35.3941 -35.3941 -35.3938 -35.3938 -35.3865 -35.3865 -35.3863 -35.3863 -34.4533 -34.4533 -34.4531 -34.4531 -34.4404 -34.4404 -34.4402 -34.4402 -34.3702 -34.3702 -34.3699 -34.3699 -34.3685 -34.3685 -34.3682 -34.3682 -7.0627 -7.0627 -6.7205 -6.7205 -6.6493 -6.6493 -6.4093 -6.4093 -5.5251 -5.5251 -5.0641 -5.0641 -4.9901 -4.9901 -4.8913 -4.8913 -4.7672 -4.7672 -4.7618 -4.7618 -4.3678 -4.3678 -4.2929 -4.2929 -1.5157 -1.5157 -0.6821 -0.6821 -0.6820 -0.6820 -0.1793 -0.1793 2.2031 2.2031 2.3233 2.3233 2.6026 2.6026 2.7400 2.7400 3.3809 3.3809 3.4410 3.4410 3.5609 3.5609 3.6145 3.6145 3.6885 3.6885 4.2050 4.2050 4.2327 4.2327 4.3161 4.3161 4.3832 4.3832 4.4651 4.4651 4.4720 4.4720 4.5867 4.5867 4.6110 4.6110 4.6824 4.6824 4.7348 4.7348 4.8769 4.8769 4.9203 4.9203 4.9984 4.9984 5.4658 5.4658 5.5381 5.5381 5.5753 5.5753 5.8007 5.8007 5.8435 5.8435 6.0199 6.0199 6.5373 6.5373 6.5388 6.5388 6.7656 6.7656 6.7745 6.7745 6.7807 6.7807 6.9518 6.9518 6.9873 6.9873 7.1103 7.1103 7.7230 7.7230 7.7460 7.7460 7.7725 7.7725 7.8322 7.8322 7.8464 7.8464 7.9457 7.9457 8.2191 8.2191 8.3712 8.3712 8.4079 8.4079 8.5114 8.5114 8.5484 8.5484 8.5817 8.5817 9.1671 9.1671 9.3727 9.3727 9.4600 9.4600 9.5369 9.5369 9.6565 9.6565 9.8157 9.8157 9.9318 9.9318 9.9542 9.9542 10.3561 10.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0889 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0937 ( 32971 PWs) bands (ev): -63.3320 -63.3320 -63.3315 -63.3315 -63.3306 -63.3306 -63.3304 -63.3304 -35.3941 -35.3941 -35.3940 -35.3940 -35.3866 -35.3866 -35.3865 -35.3865 -34.4532 -34.4532 -34.4532 -34.4532 -34.4405 -34.4405 -34.4404 -34.4404 -34.3703 -34.3703 -34.3702 -34.3702 -34.3685 -34.3685 -34.3684 -34.3684 -7.0117 -7.0117 -6.8730 -6.8730 -6.5228 -6.5228 -6.4353 -6.4353 -5.4300 -5.4300 -5.2069 -5.2069 -5.0052 -5.0052 -4.9569 -4.9569 -4.6861 -4.6861 -4.6773 -4.6773 -4.3716 -4.3716 -4.3296 -4.3296 -1.3962 -1.3962 -1.0829 -1.0829 -0.3451 -0.3451 -0.1988 -0.1988 2.2440 2.2440 2.2812 2.2812 2.6311 2.6311 2.7708 2.7708 3.1515 3.1515 3.1997 3.1997 3.5905 3.5905 3.6212 3.6212 3.8517 3.8517 4.0953 4.0953 4.2175 4.2175 4.2308 4.2308 4.4471 4.4471 4.4952 4.4952 4.6848 4.6848 4.7182 4.7182 4.7542 4.7542 4.8218 4.8218 4.8950 4.8950 4.9345 4.9345 4.9493 4.9493 4.9894 4.9894 5.2072 5.2072 5.3778 5.3778 5.4206 5.4206 5.7523 5.7523 5.8526 5.8526 5.9588 5.9588 6.4785 6.4785 6.6110 6.6110 6.6628 6.6628 6.7216 6.7216 6.9484 6.9484 7.0378 7.0378 7.0830 7.0830 7.1342 7.1342 7.7109 7.7109 7.7154 7.7154 7.8020 7.8020 7.8245 7.8245 7.8732 7.8732 7.9212 7.9212 8.1771 8.1771 8.2727 8.2727 8.3842 8.3842 8.4006 8.4006 8.6175 8.6175 8.7253 8.7253 9.1848 9.1848 9.2550 9.2550 9.4228 9.4228 9.5018 9.5018 9.6021 9.6021 9.7196 9.7196 10.0140 10.0140 10.1064 10.1064 10.3928 10.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6811 0.6811 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1392-0.0000 ( 32948 PWs) bands (ev): -63.3327 -63.3327 -63.3312 -63.3312 -63.3302 -63.3302 -63.3297 -63.3297 -35.3940 -35.3940 -35.3939 -35.3939 -35.3867 -35.3867 -35.3865 -35.3865 -34.4532 -34.4532 -34.4530 -34.4530 -34.4406 -34.4406 -34.4405 -34.4405 -34.3701 -34.3701 -34.3701 -34.3701 -34.3687 -34.3687 -34.3684 -34.3684 -6.9614 -6.9614 -6.7668 -6.7668 -6.6178 -6.6178 -6.5288 -6.5288 -5.4988 -5.4988 -5.3026 -5.3026 -5.0247 -5.0247 -4.9452 -4.9452 -4.6161 -4.6161 -4.5222 -4.5222 -4.3302 -4.3302 -4.3254 -4.3254 -1.3067 -1.3067 -0.8866 -0.8866 -0.6535 -0.6535 -0.4319 -0.4319 2.2937 2.2937 2.3700 2.3700 2.6814 2.6814 2.7284 2.7284 3.1361 3.1361 3.1552 3.1552 3.6231 3.6231 3.7014 3.7014 4.0415 4.0415 4.1156 4.1156 4.2455 4.2455 4.2503 4.2503 4.3656 4.3656 4.4638 4.4638 4.5326 4.5326 4.5373 4.5373 4.6362 4.6362 4.8035 4.8035 4.8907 4.8907 4.9496 4.9496 4.9686 4.9686 5.0397 5.0397 5.3664 5.3664 5.6175 5.6175 5.7583 5.7583 5.8817 5.8817 5.9532 5.9532 6.0681 6.0681 6.2009 6.2009 6.3794 6.3794 6.5875 6.5875 6.6643 6.6643 6.7555 6.7555 6.7965 6.7965 7.0974 7.0974 7.1737 7.1737 7.6579 7.6579 7.7290 7.7290 7.7700 7.7700 7.8062 7.8062 7.8474 7.8474 7.8989 7.8989 8.2483 8.2483 8.2750 8.2750 8.2935 8.2935 8.3663 8.3663 8.4614 8.4614 8.4944 8.4944 9.3070 9.3070 9.4265 9.4265 9.7535 9.7535 9.8396 9.8396 9.8899 9.8899 9.9233 9.9233 10.0397 10.0397 10.2185 10.2185 10.3781 10.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 0.0016 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1392 0.0937 ( 32904 PWs) bands (ev): -63.3315 -63.3315 -63.3311 -63.3311 -63.3298 -63.3298 -63.3293 -63.3293 -35.3939 -35.3939 -35.3939 -35.3939 -35.3865 -35.3865 -35.3864 -35.3864 -34.4531 -34.4531 -34.4530 -34.4530 -34.4405 -34.4405 -34.4404 -34.4404 -34.3700 -34.3700 -34.3700 -34.3700 -34.3684 -34.3684 -34.3683 -34.3683 -6.9213 -6.9213 -6.8264 -6.8264 -6.5946 -6.5946 -6.5483 -6.5483 -5.4041 -5.4041 -5.2552 -5.2552 -5.1297 -5.1297 -5.0353 -5.0353 -4.5416 -4.5416 -4.4864 -4.4864 -4.3622 -4.3622 -4.3398 -4.3398 -1.2314 -1.2314 -1.0453 -1.0453 -0.5290 -0.5290 -0.4427 -0.4427 2.2806 2.2806 2.3700 2.3700 2.5786 2.5786 2.6662 2.6662 3.1451 3.1451 3.3296 3.3296 3.5028 3.5028 3.6404 3.6404 4.0742 4.0742 4.1479 4.1479 4.2541 4.2541 4.2594 4.2594 4.4461 4.4461 4.4693 4.4693 4.4837 4.4837 4.5482 4.5482 4.7045 4.7045 4.7824 4.7824 4.9055 4.9055 4.9449 4.9449 5.0941 5.0941 5.1165 5.1165 5.4026 5.4026 5.4498 5.4498 5.7314 5.7314 5.8428 5.8428 5.9765 5.9765 6.0388 6.0388 6.1932 6.1932 6.4807 6.4807 6.5792 6.5792 6.6125 6.6125 6.6581 6.6581 6.7938 6.7938 7.0597 7.0597 7.1722 7.1722 7.6823 7.6823 7.7380 7.7380 7.7508 7.7508 7.7969 7.7969 7.8631 7.8631 7.8887 7.8887 8.2689 8.2689 8.2777 8.2777 8.3212 8.3212 8.3485 8.3485 8.5228 8.5228 8.5544 8.5544 9.3581 9.3581 9.4283 9.4283 9.6556 9.6556 9.8034 9.8034 9.8731 9.8731 9.9268 9.9268 10.0288 10.0288 10.2137 10.2137 10.2775 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 32947 PWs) bands (ev): -63.3311 -63.3311 -63.3310 -63.3310 -63.3307 -63.3307 -63.3302 -63.3302 -35.3944 -35.3944 -35.3944 -35.3944 -35.3876 -35.3876 -35.3876 -35.3876 -34.4539 -34.4539 -34.4539 -34.4539 -34.4425 -34.4425 -34.4423 -34.4423 -34.3702 -34.3702 -34.3701 -34.3701 -34.3687 -34.3687 -34.3685 -34.3685 -6.8860 -6.8860 -6.5520 -6.5520 -6.4769 -6.4769 -6.2491 -6.2491 -5.4044 -5.4044 -4.9870 -4.9870 -4.9090 -4.9090 -4.8420 -4.8420 -4.7255 -4.7255 -4.7076 -4.7076 -4.3569 -4.3569 -4.2776 -4.2776 -1.4738 -1.4738 -0.7851 -0.7851 -0.6578 -0.6578 -0.3164 -0.3164 2.3471 2.3471 2.4390 2.4390 2.6250 2.6250 2.8612 2.8612 2.9043 2.9043 3.0580 3.0580 3.4078 3.4078 3.4438 3.4438 3.5574 3.5574 3.6948 3.6948 3.9012 3.9012 4.1134 4.1134 4.2441 4.2441 4.4233 4.4233 4.4581 4.4581 4.5430 4.5430 4.5827 4.5827 4.6112 4.6112 4.7123 4.7123 4.8236 4.8236 4.8977 4.8977 4.8988 4.8988 5.0944 5.0944 5.2176 5.2176 5.4223 5.4223 5.5115 5.5115 5.6635 5.6635 5.8908 5.8908 5.9691 5.9691 6.0336 6.0336 6.3611 6.3611 6.5942 6.5942 6.6815 6.6815 6.7412 6.7412 6.8099 6.8099 6.9041 6.9041 7.8198 7.8198 7.9320 7.9320 7.9585 7.9585 8.0495 8.0495 8.0694 8.0694 8.1139 8.1139 8.1777 8.1777 8.3526 8.3526 8.4299 8.4299 8.4686 8.4686 8.5021 8.5021 8.5639 8.5639 9.4381 9.4381 9.5221 9.5221 9.6855 9.6855 9.7932 9.7932 9.8109 9.8109 9.9667 9.9667 10.0275 10.0275 10.1579 10.1579 10.2027 10.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9955 0.9955 0.6725 0.6725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0937 ( 32908 PWs) bands (ev): -63.3306 -63.3306 -63.3304 -63.3304 -63.3301 -63.3301 -63.3299 -63.3299 -35.3944 -35.3944 -35.3943 -35.3943 -35.3875 -35.3875 -35.3875 -35.3875 -34.4539 -34.4539 -34.4538 -34.4538 -34.4423 -34.4423 -34.4422 -34.4422 -34.3702 -34.3702 -34.3701 -34.3701 -34.3686 -34.3686 -34.3684 -34.3684 -6.8359 -6.8359 -6.6995 -6.6995 -6.3564 -6.3564 -6.2732 -6.2732 -5.3139 -5.3139 -5.1044 -5.1044 -4.9420 -4.9420 -4.9014 -4.9014 -4.6530 -4.6530 -4.6325 -4.6325 -4.3552 -4.3552 -4.3102 -4.3102 -1.3670 -1.3670 -1.0867 -1.0867 -0.4285 -0.4285 -0.3233 -0.3233 2.3888 2.3888 2.4236 2.4236 2.6411 2.6411 2.7691 2.7691 2.9663 2.9663 3.0575 3.0575 3.3203 3.3203 3.3516 3.3516 3.6013 3.6013 3.7787 3.7787 3.7910 3.7910 3.8712 3.8712 4.3666 4.3666 4.3786 4.3786 4.4332 4.4332 4.5664 4.5664 4.6467 4.6467 4.7277 4.7277 4.8180 4.8180 4.9133 4.9133 4.9341 4.9341 5.0568 5.0568 5.1095 5.1095 5.3296 5.3296 5.3551 5.3551 5.4816 5.4816 5.4979 5.4979 5.8060 5.8060 5.9379 5.9379 5.9533 5.9533 6.5044 6.5044 6.5399 6.5399 6.6494 6.6494 6.7449 6.7449 6.8631 6.8631 6.9208 6.9208 7.8189 7.8189 7.9421 7.9421 7.9752 7.9752 7.9990 7.9990 8.0481 8.0481 8.0704 8.0704 8.2485 8.2485 8.3351 8.3351 8.3712 8.3712 8.3963 8.3963 8.5725 8.5725 8.6142 8.6142 9.4302 9.4302 9.5649 9.5649 9.6524 9.6524 9.7498 9.7498 9.8491 9.8491 9.9507 9.9507 9.9895 9.9895 10.0723 10.0723 10.1604 10.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1392-0.0000 ( 32897 PWs) bands (ev): -63.3309 -63.3309 -63.3307 -63.3307 -63.3295 -63.3295 -63.3295 -63.3295 -35.3943 -35.3943 -35.3943 -35.3943 -35.3876 -35.3876 -35.3875 -35.3875 -34.4538 -34.4538 -34.4537 -34.4537 -34.4423 -34.4423 -34.4423 -34.4423 -34.3701 -34.3701 -34.3701 -34.3701 -34.3686 -34.3686 -34.3684 -34.3684 -6.7874 -6.7874 -6.5973 -6.5973 -6.4474 -6.4474 -6.3642 -6.3642 -5.3813 -5.3813 -5.2049 -5.2049 -4.9442 -4.9442 -4.8792 -4.8792 -4.5792 -4.5792 -4.5088 -4.5088 -4.3265 -4.3265 -4.3085 -4.3085 -1.2903 -1.2903 -0.9402 -0.9402 -0.6380 -0.6380 -0.4836 -0.4836 2.3761 2.3761 2.4376 2.4376 2.7088 2.7088 2.7464 2.7464 2.8925 2.8925 3.0333 3.0333 3.4164 3.4164 3.4693 3.4693 3.5862 3.5862 3.6335 3.6335 3.8054 3.8054 4.1691 4.1691 4.2998 4.2998 4.3085 4.3085 4.4459 4.4459 4.4793 4.4793 4.5428 4.5428 4.5704 4.5704 4.6328 4.6328 4.7427 4.7427 4.8191 4.8191 5.1762 5.1762 5.3959 5.3959 5.4450 5.4450 5.5826 5.5826 5.6128 5.6128 5.6973 5.6973 5.8379 5.8379 6.0658 6.0658 6.1271 6.1271 6.3174 6.3174 6.4495 6.4495 6.5192 6.5192 6.7198 6.7198 6.7687 6.7687 6.8725 6.8725 7.8015 7.8015 7.8219 7.8219 7.9647 7.9647 8.0214 8.0214 8.0393 8.0393 8.1214 8.1214 8.1597 8.1597 8.2683 8.2683 8.4566 8.4566 8.4850 8.4850 8.5651 8.5651 8.5994 8.5994 9.2938 9.2938 9.5233 9.5233 9.6303 9.6303 9.6833 9.6833 9.8607 9.8607 9.9496 9.9496 9.9928 9.9928 10.0141 10.0141 10.1616 10.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.8851 0.8851 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 k = 0.1429 0.1392 0.0937 ( 32921 PWs) bands (ev): -63.3311 -63.3311 -63.3309 -63.3309 -63.3299 -63.3299 -63.3298 -63.3298 -35.3944 -35.3944 -35.3943 -35.3943 -35.3876 -35.3876 -35.3876 -35.3876 -34.4538 -34.4538 -34.4538 -34.4538 -34.4424 -34.4424 -34.4424 -34.4424 -34.3702 -34.3702 -34.3701 -34.3701 -34.3686 -34.3686 -34.3685 -34.3685 -6.7480 -6.7480 -6.6547 -6.6547 -6.4270 -6.4270 -6.3826 -6.3826 -5.2906 -5.2906 -5.1507 -5.1507 -5.0504 -5.0504 -4.9627 -4.9627 -4.5190 -4.5190 -4.4785 -4.4785 -4.3441 -4.3441 -4.3248 -4.3248 -1.2269 -1.2269 -1.0674 -1.0674 -0.5471 -0.5471 -0.4858 -0.4858 2.4126 2.4126 2.4760 2.4760 2.6509 2.6509 2.7260 2.7260 2.8925 2.8925 2.9507 2.9507 3.2698 3.2698 3.3452 3.3452 3.6662 3.6662 3.7674 3.7674 3.8975 3.8975 4.1293 4.1293 4.2371 4.2371 4.2616 4.2616 4.4080 4.4080 4.4720 4.4720 4.5596 4.5596 4.5871 4.5871 4.7800 4.7800 4.7998 4.7998 5.0089 5.0089 5.2609 5.2609 5.3769 5.3769 5.4351 5.4351 5.5124 5.5124 5.5932 5.5932 5.6381 5.6381 5.8192 5.8192 6.0619 6.0619 6.1799 6.1799 6.3415 6.3415 6.3939 6.3939 6.4522 6.4522 6.6081 6.6081 6.8141 6.8141 6.8691 6.8691 7.8024 7.8024 7.8269 7.8269 7.9928 7.9928 8.0152 8.0152 8.0364 8.0364 8.0900 8.0900 8.1899 8.1899 8.2398 8.2398 8.4637 8.4637 8.5010 8.5010 8.6047 8.6047 8.6487 8.6487 9.2788 9.2788 9.3833 9.3833 9.6145 9.6145 9.6355 9.6355 9.7801 9.7801 9.8079 9.8079 10.0201 10.0201 10.1195 10.1195 10.2457 10.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.4559 0.4559 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 32912 PWs) bands (ev): -63.3301 -63.3301 -63.3300 -63.3300 -63.3299 -63.3299 -63.3296 -63.3296 -35.3951 -35.3951 -35.3950 -35.3950 -35.3903 -35.3903 -35.3903 -35.3903 -34.4551 -34.4551 -34.4551 -34.4551 -34.4471 -34.4471 -34.4471 -34.4471 -34.3702 -34.3702 -34.3701 -34.3701 -34.3690 -34.3690 -34.3688 -34.3688 -6.3831 -6.3831 -6.0783 -6.0783 -5.9944 -5.9944 -5.8112 -5.8112 -5.0988 -5.0988 -4.8394 -4.8394 -4.7439 -4.7439 -4.7038 -4.7038 -4.6936 -4.6936 -4.6314 -4.6314 -4.3569 -4.3569 -4.2971 -4.2971 -1.4484 -1.4484 -1.1576 -1.1576 -0.8472 -0.8472 -0.7643 -0.7643 1.9270 1.9270 2.4083 2.4083 2.4266 2.4266 2.7094 2.7094 2.7266 2.7266 2.8168 2.8168 2.9022 2.9022 3.1278 3.1278 3.2027 3.2027 3.5824 3.5824 3.6423 3.6423 3.7056 3.7056 3.8007 3.8007 4.1691 4.1691 4.2359 4.2359 4.3923 4.3923 4.4465 4.4465 4.5853 4.5853 4.5927 4.5927 4.6137 4.6137 4.9089 4.9089 4.9516 4.9516 4.9639 4.9639 5.1241 5.1241 5.2628 5.2628 5.2685 5.2685 5.3530 5.3530 5.5606 5.5606 5.5934 5.5934 5.7362 5.7362 5.8333 5.8333 5.8454 5.8454 5.9517 5.9517 6.2221 6.2221 6.2900 6.2900 6.6308 6.6308 7.7373 7.7373 7.8547 7.8547 7.9536 7.9536 8.0740 8.0740 8.1105 8.1105 8.1913 8.1913 8.2013 8.2013 8.2632 8.2632 8.4384 8.4384 8.4562 8.4562 8.5033 8.5033 8.5635 8.5635 9.3260 9.3260 9.3840 9.3840 9.4905 9.4905 9.5211 9.5211 9.6712 9.6712 9.9896 9.9896 10.0278 10.0278 10.2082 10.2082 10.3737 10.3737 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 0.9998 0.9998 0.9965 0.9965 0.4301 0.4301 0.2656 0.2656 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0937 ( 32897 PWs) bands (ev): -63.3301 -63.3301 -63.3299 -63.3299 -63.3295 -63.3295 -63.3293 -63.3293 -35.3951 -35.3951 -35.3950 -35.3950 -35.3904 -35.3904 -35.3903 -35.3903 -34.4551 -34.4551 -34.4550 -34.4550 -34.4472 -34.4472 -34.4471 -34.4471 -34.3701 -34.3701 -34.3700 -34.3700 -34.3689 -34.3689 -34.3688 -34.3688 -6.3361 -6.3361 -6.2090 -6.2090 -5.8945 -5.8945 -5.8281 -5.8281 -5.0293 -5.0293 -4.8878 -4.8878 -4.7801 -4.7801 -4.7755 -4.7755 -4.6385 -4.6385 -4.6024 -4.6024 -4.3413 -4.3413 -4.3107 -4.3107 -1.3977 -1.3977 -1.2586 -1.2586 -0.8010 -0.8010 -0.7526 -0.7526 1.9869 1.9869 2.1856 2.1856 2.5878 2.5878 2.7006 2.7006 2.7276 2.7276 2.8339 2.8339 3.0576 3.0576 3.1463 3.1463 3.1845 3.1845 3.4460 3.4460 3.6004 3.6004 3.6673 3.6673 3.8811 3.8811 3.9920 3.9920 4.1489 4.1489 4.2322 4.2322 4.4432 4.4432 4.5154 4.5154 4.7112 4.7112 4.7153 4.7153 4.9804 4.9804 5.0400 5.0400 5.1370 5.1370 5.1826 5.1826 5.1920 5.1920 5.2593 5.2593 5.4670 5.4670 5.5301 5.5301 5.6168 5.6168 5.6687 5.6687 5.7745 5.7745 5.9175 5.9175 6.0210 6.0210 6.1288 6.1288 6.3016 6.3016 6.5570 6.5570 7.7241 7.7241 7.8391 7.8391 8.0048 8.0048 8.0984 8.0984 8.1401 8.1401 8.1652 8.1652 8.2095 8.2095 8.2468 8.2468 8.4357 8.4357 8.4483 8.4483 8.5106 8.5106 8.5426 8.5426 9.3191 9.3191 9.4073 9.4073 9.5204 9.5204 9.5861 9.5861 9.6605 9.6605 9.8113 9.8113 9.9553 9.9553 10.0697 10.0698 10.1899 10.1899 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 0.9986 0.9986 0.9702 0.9702 0.8371 0.8371 0.1651 0.1651 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1392-0.0000 ( 32904 PWs) bands (ev): -63.3306 -63.3306 -63.3303 -63.3303 -63.3292 -63.3292 -63.3290 -63.3290 -35.3951 -35.3951 -35.3950 -35.3950 -35.3904 -35.3904 -35.3902 -35.3902 -34.4551 -34.4551 -34.4551 -34.4551 -34.4472 -34.4472 -34.4471 -34.4471 -34.3702 -34.3702 -34.3700 -34.3700 -34.3689 -34.3689 -34.3687 -34.3687 -6.2939 -6.2939 -6.1204 -6.1204 -5.9721 -5.9721 -5.9088 -5.9088 -5.0897 -5.0897 -4.9750 -4.9750 -4.7835 -4.7835 -4.7542 -4.7542 -4.5423 -4.5423 -4.5151 -4.5151 -4.3480 -4.3480 -4.3191 -4.3191 -1.3626 -1.3626 -1.2174 -1.2174 -0.8276 -0.8276 -0.7860 -0.7860 2.0133 2.0133 2.2330 2.2330 2.3471 2.3471 2.4732 2.4732 2.6210 2.6210 3.0160 3.0160 3.1718 3.1718 3.3028 3.3028 3.3681 3.3681 3.5218 3.5218 3.6234 3.6234 3.7385 3.7385 3.8802 3.8802 3.9564 3.9564 4.0365 4.0365 4.1998 4.1998 4.2893 4.2893 4.4261 4.4261 4.5343 4.5343 4.6044 4.6044 4.8834 4.8834 4.9260 4.9260 5.1495 5.1495 5.1806 5.1806 5.2951 5.2951 5.3258 5.3258 5.4541 5.4541 5.5252 5.5252 5.6519 5.6519 5.7987 5.7987 5.9005 5.9005 6.0182 6.0182 6.0385 6.0385 6.1047 6.1047 6.4905 6.4905 6.6427 6.6427 7.7505 7.7505 7.8372 7.8372 7.8692 7.8692 8.0808 8.0808 8.1177 8.1177 8.1387 8.1387 8.2340 8.2340 8.2628 8.2628 8.4237 8.4237 8.5168 8.5168 8.5849 8.5849 8.6002 8.6002 9.1494 9.1494 9.3074 9.3074 9.3232 9.3232 9.5335 9.5335 9.6735 9.6735 9.8441 9.8441 9.9761 9.9761 10.0578 10.0578 10.1774 10.1774 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 0.9996 0.9996 0.9941 0.9941 0.9729 0.9729 0.0317 0.0317 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1392 0.0937 ( 32891 PWs) bands (ev): -63.3303 -63.3303 -63.3298 -63.3298 -63.3295 -63.3295 -63.3290 -63.3290 -35.3951 -35.3951 -35.3950 -35.3950 -35.3903 -35.3903 -35.3902 -35.3902 -34.4551 -34.4551 -34.4551 -34.4551 -34.4472 -34.4472 -34.4471 -34.4471 -34.3701 -34.3701 -34.3700 -34.3700 -34.3688 -34.3688 -34.3688 -34.3688 -6.2569 -6.2569 -6.1706 -6.1706 -5.9607 -5.9607 -5.9232 -5.9232 -5.0175 -5.0175 -4.9170 -4.9170 -4.8672 -4.8672 -4.8080 -4.8080 -4.5257 -4.5257 -4.5094 -4.5094 -4.3413 -4.3413 -4.3261 -4.3261 -1.3421 -1.3421 -1.2715 -1.2715 -0.7979 -0.7979 -0.7723 -0.7723 2.0490 2.0490 2.1539 2.1539 2.4511 2.4511 2.5330 2.5330 2.6992 2.6992 2.9151 2.9151 3.0553 3.0553 3.1672 3.1672 3.3426 3.3426 3.3991 3.3991 3.7206 3.7206 3.8346 3.8346 3.8729 3.8729 4.0070 4.0070 4.0791 4.0791 4.1752 4.1752 4.2026 4.2026 4.4457 4.4457 4.4791 4.4791 4.5747 4.5747 4.8917 4.8917 5.0229 5.0229 5.1546 5.1546 5.2198 5.2198 5.3699 5.3699 5.4229 5.4229 5.4876 5.4876 5.6235 5.6235 5.7308 5.7308 5.8112 5.8112 5.8897 5.8897 5.9148 5.9148 5.9943 5.9943 6.0781 6.0781 6.4344 6.4344 6.5306 6.5306 7.7621 7.7621 7.8191 7.8191 7.9240 7.9240 8.0240 8.0240 8.1444 8.1444 8.1820 8.1820 8.2181 8.2181 8.2490 8.2490 8.4351 8.4351 8.4859 8.4859 8.5980 8.5980 8.6196 8.6196 9.1607 9.1607 9.1983 9.1983 9.2895 9.2895 9.4465 9.4465 9.6532 9.6532 9.7011 9.7011 10.0620 10.0620 10.0993 10.0993 10.1719 10.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9594 0.9594 0.5986 0.5986 0.0951 0.0951 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 32946 PWs) bands (ev): -63.3302 -63.3302 -63.3300 -63.3300 -63.3298 -63.3298 -63.3298 -63.3298 -35.3950 -35.3950 -35.3950 -35.3950 -35.3933 -35.3933 -35.3933 -35.3933 -34.4551 -34.4551 -34.4550 -34.4550 -34.4524 -34.4524 -34.4523 -34.4523 -34.3699 -34.3699 -34.3699 -34.3699 -34.3694 -34.3694 -34.3692 -34.3692 -5.6624 -5.6624 -5.4217 -5.4217 -5.3582 -5.3582 -5.2608 -5.2608 -4.9401 -4.9401 -4.9063 -4.9063 -4.8499 -4.8499 -4.8307 -4.8307 -4.6221 -4.6221 -4.5266 -4.5266 -4.4226 -4.4226 -4.4041 -4.4041 -1.5454 -1.5454 -1.4824 -1.4824 -1.4627 -1.4627 -1.2164 -1.2164 1.7973 1.7973 2.1829 2.1829 2.2951 2.2951 2.3335 2.3335 2.5716 2.5716 2.5956 2.5956 2.8269 2.8269 3.0254 3.0254 3.0991 3.0991 3.2864 3.2864 3.5158 3.5158 3.5567 3.5567 3.8752 3.8752 3.9551 3.9551 4.0125 4.0125 4.0270 4.0270 4.5196 4.5196 4.5342 4.5342 4.6302 4.6302 4.6961 4.6961 4.8140 4.8140 4.8328 4.8328 5.0310 5.0310 5.0452 5.0452 5.2382 5.2382 5.3121 5.3121 5.3544 5.3544 5.3623 5.3623 5.3967 5.3967 5.5211 5.5211 5.5831 5.5831 5.6405 5.6405 5.6955 5.6955 5.7709 5.7709 5.9905 5.9905 6.1145 6.1145 7.6058 7.6058 7.6587 7.6587 7.7101 7.7101 7.7959 7.7959 8.1477 8.1477 8.1838 8.1838 8.2077 8.2077 8.2332 8.2332 8.3751 8.3751 8.3897 8.3897 8.4480 8.4480 8.4874 8.4874 8.8014 8.8014 9.1077 9.1077 9.3547 9.3547 9.6181 9.6181 9.6966 9.6966 9.7777 9.7777 9.9267 9.9267 10.0014 10.0014 10.0640 10.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9491 0.9491 0.5662 0.5662 0.1842 0.1842 0.0336 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0937 ( 32905 PWs) bands (ev): -63.3297 -63.3297 -63.3297 -63.3297 -63.3293 -63.3293 -63.3290 -63.3290 -35.3949 -35.3949 -35.3949 -35.3949 -35.3933 -35.3933 -35.3933 -35.3933 -34.4550 -34.4550 -34.4550 -34.4550 -34.4523 -34.4523 -34.4523 -34.4523 -34.3697 -34.3697 -34.3697 -34.3697 -34.3693 -34.3693 -34.3692 -34.3692 -5.6241 -5.6241 -5.5224 -5.5224 -5.2926 -5.2926 -5.2627 -5.2627 -4.9359 -4.9359 -4.8913 -4.8913 -4.8715 -4.8715 -4.8319 -4.8319 -4.5986 -4.5986 -4.5516 -4.5516 -4.4151 -4.4151 -4.4066 -4.4066 -1.5555 -1.5555 -1.5461 -1.5461 -1.3547 -1.3547 -1.2543 -1.2543 1.8584 1.8584 2.0491 2.0491 2.3317 2.3317 2.4236 2.4236 2.4701 2.4701 2.5747 2.5747 2.8909 2.8909 2.9699 2.9699 3.1695 3.1695 3.3196 3.3196 3.5324 3.5324 3.6244 3.6244 3.8819 3.8819 3.9169 3.9169 4.0072 4.0072 4.0711 4.0711 4.5281 4.5281 4.5458 4.5458 4.5961 4.5961 4.6735 4.6735 4.7619 4.7619 4.9222 4.9222 4.9586 4.9586 5.0113 5.0113 5.1279 5.1279 5.1896 5.1896 5.2151 5.2151 5.3065 5.3065 5.3250 5.3250 5.4561 5.4561 5.6480 5.6480 5.6647 5.6647 5.7624 5.7624 5.8279 5.8279 6.2362 6.2362 6.3113 6.3113 7.5713 7.5713 7.6220 7.6220 7.7437 7.7437 7.8199 7.8199 8.1582 8.1582 8.1841 8.1841 8.2040 8.2040 8.2148 8.2148 8.3711 8.3711 8.4028 8.4028 8.4474 8.4474 8.5182 8.5182 8.8531 8.8531 9.0281 9.0281 9.3809 9.3809 9.4593 9.4593 9.6246 9.6246 9.6787 9.6787 9.9581 9.9581 10.0484 10.0484 10.1989 10.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8961 0.8961 0.5613 0.5613 0.2294 0.2294 0.1181 0.1181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1392-0.0000 ( 32911 PWs) bands (ev): -63.3299 -63.3299 -63.3297 -63.3297 -63.3294 -63.3294 -63.3292 -63.3292 -35.3949 -35.3949 -35.3949 -35.3949 -35.3933 -35.3933 -35.3932 -35.3932 -34.4550 -34.4550 -34.4550 -34.4550 -34.4523 -34.4523 -34.4522 -34.4522 -34.3698 -34.3698 -34.3697 -34.3697 -34.3694 -34.3694 -34.3693 -34.3693 -5.5948 -5.5948 -5.4597 -5.4597 -5.3442 -5.3442 -5.3135 -5.3135 -4.9477 -4.9477 -4.9311 -4.9311 -4.8454 -4.8454 -4.8346 -4.8346 -4.5709 -4.5709 -4.5393 -4.5393 -4.4245 -4.4245 -4.4076 -4.4076 -1.5467 -1.5467 -1.5112 -1.5112 -1.3910 -1.3910 -1.2724 -1.2724 1.9677 1.9677 2.2596 2.2596 2.3635 2.3635 2.4380 2.4380 2.5593 2.5593 2.7132 2.7132 2.7532 2.7532 2.8476 2.8476 3.0571 3.0571 3.3022 3.3022 3.3806 3.3806 3.7234 3.7234 3.8531 3.8531 3.9254 3.9254 4.0560 4.0560 4.1061 4.1061 4.1773 4.1773 4.3220 4.3220 4.5025 4.5025 4.6591 4.6591 4.8506 4.8506 4.9004 4.9004 4.9795 4.9795 5.0313 5.0313 5.1195 5.1195 5.2499 5.2499 5.3580 5.3580 5.3788 5.3788 5.4310 5.4310 5.4718 5.4718 5.5523 5.5523 5.6092 5.6092 5.7126 5.7126 5.7747 5.7747 6.0592 6.0592 6.2191 6.2191 7.7212 7.7212 7.7726 7.7726 7.8684 7.8684 7.9065 7.9065 8.1540 8.1540 8.1868 8.1868 8.2073 8.2073 8.2182 8.2182 8.3172 8.3172 8.3438 8.3438 8.3916 8.3916 8.4293 8.4293 9.1148 9.1148 9.2909 9.2909 9.4263 9.4263 9.7350 9.7350 9.8720 9.8720 9.9731 9.9731 10.0846 10.0846 10.1303 10.1303 10.1397 10.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9214 0.9214 0.5116 0.5116 0.1883 0.1883 0.0946 0.0946 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1392 0.0937 ( 32902 PWs) bands (ev): -63.3296 -63.3296 -63.3295 -63.3295 -63.3294 -63.3294 -63.3291 -63.3291 -35.3949 -35.3949 -35.3949 -35.3949 -35.3932 -35.3932 -35.3932 -35.3932 -34.4551 -34.4551 -34.4550 -34.4550 -34.4523 -34.4523 -34.4522 -34.4522 -34.3698 -34.3698 -34.3698 -34.3698 -34.3692 -34.3692 -34.3692 -34.3692 -5.5648 -5.5648 -5.4962 -5.4962 -5.3450 -5.3450 -5.3197 -5.3197 -4.9309 -4.9309 -4.8966 -4.8966 -4.8767 -4.8767 -4.8479 -4.8479 -4.5552 -4.5552 -4.5374 -4.5374 -4.4257 -4.4257 -4.4155 -4.4155 -1.5519 -1.5519 -1.5375 -1.5375 -1.3455 -1.3455 -1.2908 -1.2908 2.0128 2.0128 2.1510 2.1510 2.4053 2.4053 2.4608 2.4608 2.5566 2.5566 2.6269 2.6269 2.8324 2.8324 2.8980 2.8980 3.0933 3.0933 3.2294 3.2294 3.5706 3.5706 3.7592 3.7592 3.8598 3.8598 3.9040 3.9040 3.9411 3.9411 4.0370 4.0370 4.1822 4.1822 4.3252 4.3252 4.4147 4.4147 4.5065 4.5065 4.8452 4.8452 4.9208 4.9208 4.9985 4.9985 5.0396 5.0396 5.1061 5.1061 5.1705 5.1705 5.3299 5.3299 5.3583 5.3583 5.4397 5.4397 5.4933 5.4933 5.5852 5.5852 5.6323 5.6323 5.8047 5.8047 5.9683 5.9683 6.0371 6.0371 6.2684 6.2684 7.7235 7.7235 7.7599 7.7599 7.8470 7.8470 7.8857 7.8857 8.1759 8.1759 8.1890 8.1890 8.2077 8.2077 8.2184 8.2184 8.3019 8.3019 8.3236 8.3236 8.4143 8.4143 8.4501 8.4501 9.1414 9.1414 9.2133 9.2133 9.4408 9.4408 9.6443 9.6443 9.7725 9.7725 9.8855 9.8855 10.0960 10.0960 10.1333 10.1333 10.2099 10.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7007 0.7007 0.4717 0.4717 0.1845 0.1845 0.0931 0.0931 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1875 ev ! total energy = -1016.36250783 Ry Harris-Foulkes estimate = -1016.36250783 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.90810818 Ry hartree contribution = 372.50349950 Ry xc contribution = -188.84430848 Ry ewald contribution = -569.11155601 Ry smearing contrib. (-TS) = -0.00203467 Ry convergence has been achieved in 16 iterations Writing output data file CrSbS3.save init_run : 8.92s CPU 9.33s WALL ( 1 calls) electrons : 425.02s CPU 435.71s WALL ( 1 calls) Called by init_run: wfcinit : 8.28s CPU 8.57s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 373.11s CPU 381.46s WALL ( 16 calls) sum_band : 47.58s CPU 48.80s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.12s WALL ( 17 calls) newd : 4.24s CPU 5.38s WALL ( 17 calls) mix_rho : 0.14s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.68s CPU 1.69s WALL ( 528 calls) cegterg : 347.10s CPU 355.11s WALL ( 256 calls) Called by sum_band: sum_band:bec : 5.27s CPU 5.23s WALL ( 256 calls) addusdens : 1.14s CPU 2.07s WALL ( 16 calls) Called by *egterg: h_psi : 211.62s CPU 214.40s WALL ( 1084 calls) s_psi : 35.27s CPU 35.24s WALL ( 1084 calls) g_psi : 0.44s CPU 0.48s WALL ( 812 calls) cdiaghg : 53.06s CPU 53.33s WALL ( 1068 calls) cegterg:over : 20.35s CPU 20.26s WALL ( 812 calls) cegterg:upda : 16.14s CPU 16.08s WALL ( 812 calls) cegterg:last : 7.66s CPU 7.65s WALL ( 271 calls) cdiaghg:chol : 2.48s CPU 2.57s WALL ( 1068 calls) cdiaghg:inve : 2.09s CPU 2.05s WALL ( 1068 calls) cdiaghg:para : 4.18s CPU 4.26s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 145.85s CPU 148.08s WALL ( 1084 calls) h_psi:vnl : 64.54s CPU 65.14s WALL ( 1084 calls) add_vuspsi : 32.18s CPU 32.81s WALL ( 1084 calls) General routines calbec : 43.85s CPU 43.80s WALL ( 1340 calls) fft : 0.25s CPU 0.29s WALL ( 319 calls) fftw : 166.78s CPU 169.06s WALL ( 578020 calls) Parallel routines fft_scatter : 94.45s CPU 95.99s WALL ( 578339 calls) PWSCF : 7m30.60s CPU 7m45.14s WALL This run was terminated on: 13: 0:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=