Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:39 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 73 73 19 3979 3979 555 Max 74 74 20 3983 3983 563 Sum 5289 5289 1417 286625 286625 40303 bravais-lattice index = 14 lattice parameter (alat) = 13.6544 a.u. unit-cell volume = 2030.5899 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.654429 celldm(2)= 1.000000 celldm(3)= 1.075231 celldm(4)= 0.445762 celldm(5)= 0.445762 celldm(6)= 0.501647 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.501647 0.865072 0.000000 ) a(3) = ( 0.479297 0.276115 0.922039 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.579891 -0.346169 ) b(2) = ( 0.000000 1.155973 -0.346169 ) b(3) = ( 0.000000 0.000000 1.084553 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) Se 6.00 78.96000 Se( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2711383), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5422765), wk = 0.0156250 k( 4) = ( 0.0000000 0.2889932 -0.0865422), wk = 0.0312500 k( 5) = ( 0.0000000 0.2889932 0.1845961), wk = 0.0312500 k( 6) = ( 0.0000000 0.2889932 -0.6288187), wk = 0.0312500 k( 7) = ( 0.0000000 0.2889932 -0.3576804), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5779864 0.1730843), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5779864 0.4442226), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5779864 -0.3691922), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1449727 -0.0865422), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1449727 0.1845961), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1449727 -0.6288187), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1449727 -0.3576804), wk = 0.0312500 k( 15) = ( 0.2500000 0.1440205 -0.1730843), wk = 0.0312500 k( 16) = ( 0.2500000 0.1440205 0.0980539), wk = 0.0312500 k( 17) = ( 0.2500000 0.1440205 -0.7153608), wk = 0.0312500 k( 18) = ( 0.2500000 0.1440205 -0.4442226), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7229592 0.0865422), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7229592 0.3576804), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7229592 -0.4557343), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7229592 -0.1845961), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4339659 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4339659 0.2711383), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4339659 -0.5422765), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4339659 -0.2711383), wk = 0.0312500 k( 27) = ( -0.5000000 0.2899454 0.1730843), wk = 0.0156250 k( 28) = ( -0.5000000 0.2899454 0.4442226), wk = 0.0312500 k( 29) = ( -0.5000000 0.2899454 -0.3691922), wk = 0.0156250 k( 30) = ( -0.5000000 0.5789386 0.0865422), wk = 0.0312500 k( 31) = ( -0.5000000 0.5789386 0.3576804), wk = 0.0312500 k( 32) = ( -0.5000000 0.5789386 -0.4557343), wk = 0.0312500 k( 33) = ( -0.5000000 0.5789386 -0.1845961), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2880410 0.3461686), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2880410 0.6173069), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2880410 -0.1961079), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 286625 G-vectors FFT dimensions: ( 90, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 1010, 92) NL pseudopotentials 1.60 Mb ( 505, 208) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3982) G-vector shells 0.03 Mb ( 3882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.67 Mb ( 1010, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.58 Mb ( 208, 2, 92) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 75.97893, renormalised to 76.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 17.9 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.7 secs total energy = -510.65952308 Ry Harris-Foulkes estimate = -511.13281166 Ry estimated scf accuracy < 0.67980147 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 108.3 secs total energy = -510.74529877 Ry Harris-Foulkes estimate = -511.16114269 Ry estimated scf accuracy < 0.84133955 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.5 secs total energy = -510.94386501 Ry Harris-Foulkes estimate = -510.95399625 Ry estimated scf accuracy < 0.02439229 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 3.5 total cpu time spent up to now is 173.1 secs total energy = -510.94877962 Ry Harris-Foulkes estimate = -510.94948014 Ry estimated scf accuracy < 0.00193230 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 4.1 total cpu time spent up to now is 207.8 secs total energy = -510.94916531 Ry Harris-Foulkes estimate = -510.94933328 Ry estimated scf accuracy < 0.00035444 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 237.6 secs total energy = -510.94925123 Ry Harris-Foulkes estimate = -510.94925483 Ry estimated scf accuracy < 0.00001668 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 268.3 secs total energy = -510.94925592 Ry Harris-Foulkes estimate = -510.94925660 Ry estimated scf accuracy < 0.00000223 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 300.1 secs total energy = -510.94925669 Ry Harris-Foulkes estimate = -510.94925672 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 330.2 secs total energy = -510.94925678 Ry Harris-Foulkes estimate = -510.94925678 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.9 total cpu time spent up to now is 365.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35785 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3197 -18.3197 -17.3396 -17.3396 -17.3298 -17.3298 -17.2915 -17.2915 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.4073 -9.4073 -8.4709 -8.4709 -8.2167 -8.2167 -8.0629 -8.0629 -7.8099 -7.8099 -7.7962 -7.7962 -3.4261 -3.4261 -2.5647 -2.5647 -0.0017 -0.0017 0.1970 0.1970 0.3272 0.3272 0.6391 0.6391 0.9378 0.9378 1.2943 1.2943 1.5656 1.5656 1.8661 1.8661 2.1749 2.1749 2.5740 2.5740 2.6398 2.6398 2.8596 2.8596 2.9773 2.9773 3.1169 3.1169 3.4300 3.4300 3.5724 3.5724 4.9869 4.9869 5.6803 5.6803 7.3057 7.3057 7.4935 7.4935 7.7677 7.7677 8.2140 8.2140 8.5199 8.5199 9.3209 9.3209 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 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 35812 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.3060 -9.3049 -8.6814 -8.6802 -8.1483 -8.1443 -8.0717 -8.0688 -7.8084 -7.8082 -7.7993 -7.7989 -3.2153 -3.1981 -2.5942 -2.5790 -0.0017 0.0043 0.1753 0.1790 0.2996 0.3126 0.6824 0.6860 0.9598 0.9817 1.2057 1.2954 1.5704 1.5893 1.7332 1.7393 2.0676 2.1072 2.5760 2.5943 2.6148 2.6454 2.7770 2.8165 2.8865 2.9251 3.0032 3.0136 3.1799 3.1979 3.3720 3.3781 5.5932 5.6397 5.8060 5.8567 7.1647 7.1873 7.5429 7.5513 7.6350 7.6640 8.3430 8.3456 8.6916 8.7310 9.0946 9.1041 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5423 ( 35836 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3378 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0308 -9.0308 -9.0290 -9.0290 -8.0956 -8.0956 -8.0911 -8.0911 -7.8044 -7.8044 -7.8040 -7.8040 -2.8052 -2.8052 -2.7811 -2.7811 -0.0028 -0.0028 0.0070 0.0070 0.5263 0.5263 0.5308 0.5308 1.1088 1.1088 1.1528 1.1528 1.7160 1.7160 1.7411 1.7411 2.2449 2.2449 2.2480 2.2480 2.4504 2.4504 2.5253 2.5253 2.9331 2.9331 2.9483 2.9483 3.1723 3.1723 3.1786 3.1786 6.0151 6.0151 6.0935 6.0935 7.4079 7.4079 7.4628 7.4628 7.9758 7.9758 7.9815 7.9815 8.9215 8.9215 8.9501 8.9501 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 0.0000 0.0000 0.0000 0.0000 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 0.2890-0.0865 ( 35828 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3197 -17.3396 -17.3395 -17.3298 -17.3298 -17.2915 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3571 -9.3567 -8.4734 -8.4724 -8.2467 -8.2456 -8.0612 -8.0599 -7.8619 -7.8607 -7.8226 -7.8206 -3.3986 -3.3982 -2.4954 -2.4947 0.0128 0.0295 0.2797 0.3071 0.4450 0.4631 0.6730 0.7256 1.0033 1.0412 1.4054 1.4339 1.7305 1.7785 1.8685 1.9467 2.1301 2.1774 2.2716 2.3413 2.3846 2.4231 2.6600 2.7058 2.8279 2.8333 2.9835 3.0228 3.1792 3.1921 3.4496 3.4589 5.2868 5.3029 5.8542 5.8663 7.3306 7.4066 7.4384 7.5082 7.7255 7.7715 8.0191 8.0760 8.3948 8.4751 8.8595 8.8742 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 0.0000 0.0000 0.0000 0.0000 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 0.2890 0.1846 ( 35826 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2889 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2838 -9.2825 -8.6600 -8.6585 -8.1709 -8.1678 -8.0410 -8.0392 -7.8646 -7.8626 -7.8277 -7.8270 -3.2237 -3.2061 -2.5999 -2.5841 -0.0238 -0.0125 0.2238 0.2433 0.4872 0.5399 0.6958 0.7295 1.0968 1.1133 1.1946 1.2720 1.7038 1.7379 1.8228 1.9207 2.2030 2.2147 2.3078 2.4131 2.4208 2.4556 2.6516 2.6799 2.7736 2.7804 2.9449 3.0036 3.1136 3.1890 3.3155 3.3585 5.5512 5.6009 5.8961 5.9467 7.3030 7.3734 7.4873 7.5242 7.5524 7.6612 7.9519 8.0038 8.5632 8.6019 9.0040 9.0204 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 0.0000 0.0000 0.0000 0.0000 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 0.2890-0.6288 ( 35869 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3378 -18.3224 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0370 -9.0353 -8.9769 -8.9747 -8.1217 -8.1184 -8.0794 -8.0758 -7.8667 -7.8644 -7.8153 -7.8128 -2.8268 -2.8035 -2.7889 -2.7663 -0.0451 -0.0351 0.1740 0.1829 0.5525 0.5693 0.6553 0.6762 0.9979 1.0317 1.3165 1.3609 1.7828 1.8164 1.9152 1.9927 2.0254 2.0784 2.2831 2.3406 2.3627 2.4246 2.5016 2.5516 2.7081 2.7605 2.8596 2.8888 2.9764 3.0149 3.0815 3.1255 6.0163 6.0484 6.1670 6.1879 7.3922 7.4374 7.5134 7.5701 7.7245 7.7834 8.0204 8.1124 8.5386 8.6253 8.8676 8.8830 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 0.0000 0.0000 0.0000 0.0000 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 0.2890-0.3577 ( 35838 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2419 -9.2406 -8.6983 -8.6973 -8.1683 -8.1656 -8.0855 -8.0841 -7.8713 -7.8691 -7.8071 -7.8041 -3.1884 -3.1702 -2.5116 -2.4959 0.0616 0.0783 0.2256 0.2404 0.3194 0.3669 0.8247 0.8480 1.0414 1.0871 1.2554 1.2986 1.7128 1.7349 1.9190 1.9494 2.0064 2.1002 2.2466 2.3180 2.4180 2.4919 2.5752 2.6636 2.7104 2.7779 2.8905 2.9140 2.9955 3.0639 3.1576 3.2208 5.7761 5.8445 6.0193 6.0771 7.2981 7.3713 7.5282 7.5705 7.7753 7.8293 8.1100 8.1501 8.5966 8.6530 8.7662 8.8154 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5780 0.1731 ( 35852 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3197 -18.3197 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3000 -9.3000 -8.4809 -8.4809 -8.2715 -8.2715 -8.0742 -8.0742 -7.8817 -7.8817 -7.8660 -7.8660 -3.3674 -3.3674 -2.4192 -2.4192 0.1159 0.1159 0.3565 0.3565 0.5054 0.5054 0.7654 0.7654 1.2222 1.2222 1.4702 1.4702 1.7135 1.7135 1.8503 1.8503 2.0829 2.0829 2.2231 2.2231 2.2846 2.2846 2.6480 2.6480 2.7559 2.7559 2.9396 2.9396 3.0959 3.0959 3.3020 3.3020 5.3678 5.3678 5.8392 5.8392 7.0746 7.0746 7.2502 7.2502 7.8489 7.8489 8.0618 8.0618 8.3026 8.3026 8.9521 8.9521 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5780 0.4442 ( 35850 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2163 -9.2148 -8.6795 -8.6783 -8.1849 -8.1825 -8.0610 -8.0578 -7.9128 -7.9100 -7.8519 -7.8491 -3.1938 -3.1750 -2.5117 -2.4955 0.0026 0.0145 0.2787 0.3035 0.5945 0.6433 0.8798 0.9115 1.0544 1.1117 1.3864 1.4367 1.7033 1.7909 1.8696 1.9119 1.9882 2.0466 2.1435 2.1849 2.3419 2.4155 2.5181 2.6177 2.7142 2.7932 2.8677 2.9414 3.0160 3.1106 3.1692 3.2168 5.5585 5.6234 5.8779 5.9231 7.2027 7.2699 7.3337 7.4425 7.7316 7.8132 7.9782 8.0235 8.3818 8.4092 8.8603 8.9032 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5780-0.3692 ( 35828 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3377 -18.3377 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -8.9967 -8.9967 -8.9702 -8.9702 -8.1119 -8.1119 -8.0654 -8.0654 -7.9310 -7.9310 -7.8494 -7.8494 -2.8103 -2.8103 -2.7776 -2.7776 -0.0822 -0.0822 0.2963 0.2963 0.6481 0.6481 0.9317 0.9317 1.0408 1.0408 1.3282 1.3282 1.7364 1.7364 1.9287 1.9287 2.0164 2.0164 2.2418 2.2418 2.2855 2.2855 2.6125 2.6125 2.6582 2.6582 2.8333 2.8333 3.0622 3.0622 3.1527 3.1527 5.7519 5.7519 6.0440 6.0440 7.2933 7.2933 7.4817 7.4817 7.6891 7.6891 8.0246 8.0246 8.4956 8.4956 8.5895 8.5895 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1450-0.0865 ( 35828 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3197 -17.3396 -17.3395 -17.3298 -17.3298 -17.2915 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3571 -9.3567 -8.4734 -8.4724 -8.2467 -8.2456 -8.0612 -8.0599 -7.8619 -7.8607 -7.8226 -7.8206 -3.3986 -3.3982 -2.4954 -2.4947 0.0128 0.0295 0.2797 0.3071 0.4450 0.4631 0.6730 0.7256 1.0033 1.0412 1.4054 1.4339 1.7305 1.7785 1.8685 1.9467 2.1301 2.1774 2.2716 2.3413 2.3846 2.4231 2.6600 2.7058 2.8279 2.8333 2.9835 3.0228 3.1792 3.1921 3.4496 3.4589 5.2868 5.3029 5.8542 5.8663 7.3306 7.4066 7.4384 7.5082 7.7255 7.7715 8.0191 8.0760 8.3948 8.4751 8.8595 8.8742 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1450 0.1846 ( 35826 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2889 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2838 -9.2825 -8.6600 -8.6585 -8.1709 -8.1678 -8.0410 -8.0392 -7.8646 -7.8626 -7.8277 -7.8270 -3.2237 -3.2061 -2.5999 -2.5841 -0.0238 -0.0125 0.2238 0.2433 0.4872 0.5399 0.6958 0.7295 1.0968 1.1133 1.1946 1.2720 1.7038 1.7379 1.8228 1.9207 2.2030 2.2147 2.3078 2.4131 2.4208 2.4556 2.6516 2.6799 2.7736 2.7804 2.9449 3.0036 3.1136 3.1890 3.3155 3.3585 5.5512 5.6009 5.8961 5.9467 7.3030 7.3734 7.4873 7.5242 7.5524 7.6612 7.9519 8.0038 8.5632 8.6019 9.0040 9.0204 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1450-0.6288 ( 35869 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3378 -18.3224 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0370 -9.0353 -8.9769 -8.9747 -8.1217 -8.1184 -8.0794 -8.0758 -7.8667 -7.8644 -7.8153 -7.8128 -2.8268 -2.8035 -2.7889 -2.7663 -0.0451 -0.0351 0.1740 0.1829 0.5525 0.5693 0.6553 0.6762 0.9979 1.0317 1.3165 1.3609 1.7828 1.8164 1.9152 1.9927 2.0254 2.0784 2.2831 2.3406 2.3627 2.4246 2.5016 2.5516 2.7081 2.7605 2.8596 2.8888 2.9764 3.0149 3.0815 3.1255 6.0163 6.0484 6.1670 6.1879 7.3922 7.4374 7.5134 7.5701 7.7245 7.7834 8.0204 8.1124 8.5386 8.6253 8.8676 8.8830 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1450-0.3577 ( 35838 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2419 -9.2406 -8.6983 -8.6973 -8.1683 -8.1656 -8.0855 -8.0841 -7.8713 -7.8691 -7.8071 -7.8041 -3.1884 -3.1702 -2.5116 -2.4959 0.0616 0.0783 0.2256 0.2404 0.3194 0.3669 0.8247 0.8480 1.0414 1.0871 1.2554 1.2986 1.7128 1.7349 1.9190 1.9494 2.0064 2.1002 2.2466 2.3180 2.4180 2.4919 2.5752 2.6636 2.7104 2.7779 2.8905 2.9140 2.9955 3.0639 3.1576 3.2208 5.7761 5.8445 6.0193 6.0771 7.2981 7.3713 7.5282 7.5705 7.7753 7.8293 8.1100 8.1501 8.5966 8.6530 8.7662 8.8154 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 0.0000 0.0000 0.0000 0.0000 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 0.1440-0.1731 ( 35860 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3198 -17.3396 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3425 -9.3425 -8.4748 -8.4741 -8.2409 -8.2401 -8.1231 -8.1228 -7.8618 -7.8614 -7.7883 -7.7883 -3.3743 -3.3740 -2.4505 -2.4500 -0.0914 -0.0757 0.3690 0.3724 0.5824 0.5995 0.6142 0.6382 0.9637 0.9676 1.4282 1.5261 1.7009 1.7288 1.8755 1.9479 2.0733 2.1033 2.2942 2.3009 2.3733 2.4019 2.6893 2.7135 2.7857 2.7866 2.8943 2.9546 3.1356 3.1391 3.3743 3.3758 5.4630 5.4724 5.8899 5.8964 7.4074 7.4104 7.6029 7.6637 7.7260 7.7586 8.1231 8.1899 8.3711 8.3899 9.1205 9.1314 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 0.0000 0.0000 0.0000 0.0000 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 0.1440 0.0981 ( 35826 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2889 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2962 -9.2950 -8.6566 -8.6551 -8.1588 -8.1552 -8.0764 -8.0741 -7.8219 -7.8215 -7.8202 -7.8198 -3.2482 -3.2309 -2.6423 -2.6268 -0.0723 -0.0605 0.2511 0.2559 0.3960 0.4226 0.8036 0.8185 0.9570 1.0530 1.3250 1.4016 1.7694 1.7729 1.8673 1.8703 2.1791 2.2210 2.3711 2.3801 2.4488 2.5123 2.7412 2.7457 2.8060 2.8572 2.8882 2.9490 3.1956 3.2043 3.3924 3.3937 5.4595 5.5037 5.7998 5.8511 7.2934 7.3202 7.3783 7.4186 7.5913 7.6035 8.1734 8.1969 8.3660 8.4110 9.0495 9.0788 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 0.0000 0.0000 0.0000 0.0000 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 0.1440-0.7154 ( 35830 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3377 -18.3224 -18.3223 -18.3207 -18.3207 -17.3430 -17.3429 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0714 -9.0699 -8.9557 -8.9534 -8.1422 -8.1386 -8.0623 -8.0577 -7.8605 -7.8599 -7.7851 -7.7847 -2.8807 -2.8561 -2.8132 -2.7902 0.0541 0.0566 0.1477 0.1487 0.4747 0.5001 0.5182 0.5465 1.1000 1.1307 1.2131 1.2895 1.8484 1.8553 1.9471 1.9701 2.1882 2.2298 2.3203 2.3726 2.4778 2.4923 2.5930 2.6085 2.6926 2.7507 2.7894 2.8239 3.0211 3.0323 3.1530 3.1569 5.9158 6.0207 6.0366 6.0904 7.2020 7.2284 7.3141 7.4228 7.8029 7.8120 8.1903 8.2513 8.6454 8.6971 8.6997 8.7683 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 0.0000 0.0000 0.0000 0.0000 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 0.1440-0.4442 ( 35844 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3207 -18.3199 -17.3441 -17.3371 -17.3318 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2128 -9.2113 -8.7318 -8.7313 -8.1517 -8.1494 -8.1304 -8.1256 -7.8783 -7.8777 -7.7754 -7.7753 -3.1769 -3.1585 -2.4556 -2.4403 0.0071 0.0081 0.2807 0.2933 0.3320 0.3488 0.8679 0.9294 0.9580 0.9601 1.2646 1.3623 1.7344 1.7616 1.9730 1.9952 2.0629 2.0824 2.1846 2.2261 2.2654 2.2895 2.6661 2.6701 2.7410 2.8042 2.8937 2.9210 2.9530 2.9861 3.0539 3.0764 5.8632 5.9504 6.1115 6.1432 7.3551 7.5188 7.6913 7.7259 7.7970 7.8665 8.2837 8.3509 8.4212 8.4475 8.9584 8.9640 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7230 0.0865 ( 35878 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9531 -40.9531 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3197 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2886 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.2853 -9.2853 -8.4790 -8.4782 -8.2627 -8.2622 -8.1338 -8.1317 -7.9287 -7.9274 -7.8009 -7.7975 -3.3438 -3.3423 -2.3609 -2.3601 0.0101 0.0270 0.4121 0.4282 0.5459 0.5654 0.7731 0.8090 1.0820 1.1231 1.4014 1.4208 1.6717 1.7277 1.8875 1.9420 2.0264 2.0537 2.1228 2.1703 2.3161 2.3790 2.6130 2.6505 2.7668 2.7991 2.9137 2.9465 3.0854 3.1078 3.2034 3.2292 5.4152 5.4286 5.7854 5.7952 7.1980 7.2594 7.4591 7.4992 7.7037 7.7336 7.9574 8.0101 8.2628 8.3161 8.8590 8.8775 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7230 0.3577 ( 35854 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2312 -9.2298 -8.6764 -8.6751 -8.1666 -8.1640 -8.0898 -8.0885 -7.8835 -7.8826 -7.8408 -7.8382 -3.2159 -3.1976 -2.5523 -2.5364 -0.0356 -0.0240 0.3309 0.3475 0.4952 0.5247 0.7879 0.8479 1.1013 1.1484 1.4293 1.4595 1.7846 1.8586 1.8930 1.9250 1.9709 2.0384 2.2119 2.2329 2.3151 2.3332 2.6564 2.6870 2.7857 2.8406 2.9722 3.0083 3.0813 3.1425 3.2666 3.3014 5.4052 5.4647 5.7578 5.7969 7.1096 7.1825 7.2763 7.3978 7.6181 7.7069 7.8668 7.9139 8.1447 8.1864 8.7205 8.7502 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7230-0.4557 ( 35847 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3377 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3429 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0236 -9.0218 -8.9626 -8.9603 -8.1193 -8.1164 -8.0744 -8.0713 -7.8989 -7.8984 -7.8331 -7.8311 -2.8622 -2.8389 -2.8236 -2.8011 0.0138 0.0215 0.1968 0.2141 0.5739 0.5824 0.6916 0.7253 1.0890 1.1305 1.3540 1.3850 1.8488 1.8654 1.9270 1.9913 2.0564 2.1131 2.2034 2.2320 2.3663 2.4284 2.5978 2.6180 2.7684 2.8025 2.9280 2.9892 3.0230 3.1031 3.1381 3.1735 5.6854 5.7124 5.8150 5.8233 7.1131 7.1510 7.2299 7.2561 7.6672 7.7235 7.8671 7.9241 8.3319 8.3681 8.4932 8.5200 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7230-0.1846 ( 35857 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.1862 -9.1846 -8.7130 -8.7122 -8.1514 -8.1495 -8.1307 -8.1292 -7.9312 -7.9290 -7.8018 -7.7984 -3.1822 -3.1631 -2.4504 -2.4345 -0.0042 0.0119 0.2807 0.3014 0.5979 0.6201 0.8634 0.8951 1.0166 1.0443 1.3306 1.3536 1.6777 1.7410 1.9266 1.9727 2.0363 2.0505 2.1428 2.2207 2.3144 2.3653 2.6385 2.6593 2.7532 2.7739 2.8856 2.9162 2.9650 3.0061 3.1013 3.1527 5.5934 5.6627 5.8651 5.8916 7.2617 7.3891 7.4766 7.5205 7.5951 7.7049 7.9716 8.0522 8.3423 8.3924 8.7035 8.7525 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340 0.0000 ( 35838 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3197 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3018 -9.3015 -8.4794 -8.4788 -8.2632 -8.2623 -8.0657 -8.0632 -7.9219 -7.9205 -7.8481 -7.8452 -3.3684 -3.3667 -2.4063 -2.4051 0.1074 0.1129 0.2713 0.3145 0.5284 0.5843 0.8285 0.8673 1.0630 1.0783 1.4313 1.4635 1.6797 1.7539 1.9332 1.9577 2.0061 2.0873 2.1694 2.2075 2.2943 2.3788 2.5736 2.6141 2.7261 2.7930 2.9635 2.9818 3.1321 3.1873 3.3428 3.3731 5.2833 5.2921 5.7480 5.7758 7.1656 7.2282 7.3790 7.4338 7.6261 7.6435 7.8672 7.9100 8.1423 8.2346 8.9780 9.0151 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340 0.2711 ( 35860 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2167 -9.2152 -8.6792 -8.6780 -8.1787 -8.1758 -8.0676 -8.0656 -7.9047 -7.9029 -7.8592 -7.8566 -3.1921 -3.1733 -2.5076 -2.4914 0.0061 0.0220 0.3185 0.3637 0.5202 0.5395 0.9132 0.9422 1.0521 1.0905 1.2823 1.3330 1.6738 1.7295 1.8826 1.9095 2.0009 2.0414 2.1897 2.2353 2.3710 2.4372 2.6457 2.6827 2.7846 2.8086 2.8821 2.9052 3.0552 3.1137 3.2153 3.2486 5.4873 5.5521 5.8184 5.8674 7.1430 7.1842 7.3634 7.4804 7.5502 7.6510 7.9252 7.9609 8.2918 8.3385 8.6683 8.6995 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340-0.5423 ( 35886 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3378 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -8.9837 -8.9837 -8.9816 -8.9816 -8.1045 -8.1045 -8.1011 -8.1011 -7.8779 -7.8779 -7.8749 -7.8749 -2.8064 -2.8064 -2.7810 -2.7810 0.0512 0.0512 0.0867 0.0867 0.7584 0.7585 0.8059 0.8059 1.1265 1.1265 1.2157 1.2157 1.8011 1.8011 1.8537 1.8537 2.1455 2.1455 2.2278 2.2278 2.3914 2.3914 2.4566 2.4566 2.8342 2.8342 2.9329 2.9329 3.0116 3.0116 3.0792 3.0792 5.7948 5.7948 5.8720 5.8720 7.2541 7.2541 7.3735 7.3735 7.7930 7.7930 7.8693 7.8693 8.3648 8.3648 8.4215 8.4215 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340-0.2711 ( 35860 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2167 -9.2152 -8.6792 -8.6780 -8.1787 -8.1758 -8.0676 -8.0656 -7.9047 -7.9029 -7.8592 -7.8566 -3.1921 -3.1733 -2.5076 -2.4914 0.0061 0.0220 0.3185 0.3637 0.5202 0.5395 0.9132 0.9422 1.0521 1.0905 1.2823 1.3330 1.6738 1.7295 1.8826 1.9095 2.0009 2.0414 2.1897 2.2353 2.3710 2.4372 2.6457 2.6827 2.7846 2.8086 2.8821 2.9052 3.0552 3.1137 3.2153 3.2486 5.4873 5.5521 5.8184 5.8674 7.1430 7.1842 7.3634 7.4804 7.5502 7.6510 7.9252 7.9609 8.2918 8.3385 8.6683 8.6995 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 0.0000 0.0000 0.0000 0.0000 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 0.2899 0.1731 ( 35852 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9530 -40.9530 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3197 -18.3197 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.3000 -9.3000 -8.4809 -8.4809 -8.2715 -8.2715 -8.0742 -8.0742 -7.8817 -7.8817 -7.8660 -7.8660 -3.3674 -3.3674 -2.4192 -2.4192 0.1159 0.1159 0.3565 0.3565 0.5054 0.5054 0.7654 0.7654 1.2222 1.2222 1.4702 1.4702 1.7135 1.7135 1.8503 1.8503 2.0829 2.0829 2.2231 2.2231 2.2846 2.2846 2.6480 2.6480 2.7559 2.7559 2.9396 2.9396 3.0959 3.0959 3.3020 3.3020 5.3678 5.3678 5.8392 5.8392 7.0746 7.0746 7.2502 7.2502 7.8489 7.8489 8.0618 8.0618 8.3026 8.3026 8.9521 8.9521 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 0.0000 0.0000 0.0000 0.0000 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 0.2899 0.4442 ( 35850 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2163 -9.2148 -8.6795 -8.6783 -8.1849 -8.1825 -8.0610 -8.0578 -7.9128 -7.9100 -7.8519 -7.8491 -3.1938 -3.1750 -2.5117 -2.4955 0.0026 0.0145 0.2787 0.3035 0.5945 0.6433 0.8798 0.9115 1.0544 1.1117 1.3864 1.4367 1.7033 1.7909 1.8696 1.9119 1.9882 2.0466 2.1435 2.1849 2.3419 2.4156 2.5181 2.6177 2.7142 2.7932 2.8677 2.9414 3.0160 3.1106 3.1692 3.2168 5.5585 5.6234 5.8779 5.9231 7.2027 7.2699 7.3337 7.4425 7.7316 7.8132 7.9782 8.0235 8.3818 8.4092 8.8603 8.9032 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 0.0000 0.0000 0.0000 0.0000 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 0.2899-0.3692 ( 35828 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3377 -18.3377 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -8.9967 -8.9967 -8.9702 -8.9702 -8.1119 -8.1119 -8.0654 -8.0654 -7.9310 -7.9310 -7.8494 -7.8494 -2.8103 -2.8103 -2.7776 -2.7776 -0.0822 -0.0822 0.2963 0.2963 0.6481 0.6481 0.9317 0.9317 1.0408 1.0408 1.3282 1.3282 1.7364 1.7364 1.9287 1.9287 2.0164 2.0164 2.2418 2.2418 2.2855 2.2855 2.6125 2.6125 2.6582 2.6582 2.8333 2.8333 3.0622 3.0622 3.1527 3.1527 5.7519 5.7519 6.0440 6.0440 7.2933 7.2933 7.4817 7.4817 7.6891 7.6891 8.0246 8.0246 8.4956 8.4956 8.5895 8.5895 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 0.0000 0.0000 0.0000 0.0000 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 0.5789 0.0865 ( 35878 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9531 -40.9531 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3197 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2886 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.2853 -9.2853 -8.4790 -8.4782 -8.2627 -8.2622 -8.1338 -8.1317 -7.9287 -7.9274 -7.8009 -7.7975 -3.3438 -3.3423 -2.3609 -2.3601 0.0101 0.0270 0.4121 0.4282 0.5459 0.5654 0.7731 0.8090 1.0820 1.1231 1.4014 1.4208 1.6717 1.7277 1.8875 1.9420 2.0264 2.0537 2.1228 2.1703 2.3161 2.3790 2.6130 2.6505 2.7668 2.7991 2.9137 2.9465 3.0854 3.1078 3.2034 3.2292 5.4152 5.4286 5.7854 5.7952 7.1980 7.2594 7.4591 7.4992 7.7037 7.7336 7.9574 8.0101 8.2628 8.3161 8.8590 8.8775 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 0.0000 0.0000 0.0000 0.0000 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 0.5789 0.3577 ( 35854 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2312 -9.2298 -8.6764 -8.6751 -8.1666 -8.1640 -8.0898 -8.0885 -7.8835 -7.8826 -7.8408 -7.8382 -3.2159 -3.1976 -2.5523 -2.5364 -0.0356 -0.0240 0.3309 0.3475 0.4952 0.5247 0.7879 0.8479 1.1013 1.1484 1.4293 1.4595 1.7846 1.8586 1.8930 1.9250 1.9709 2.0384 2.2119 2.2329 2.3151 2.3332 2.6564 2.6870 2.7857 2.8406 2.9722 3.0083 3.0813 3.1425 3.2666 3.3014 5.4052 5.4647 5.7578 5.7969 7.1096 7.1825 7.2763 7.3978 7.6181 7.7069 7.8668 7.9139 8.1447 8.1864 8.7205 8.7502 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 0.0000 0.0000 0.0000 0.0000 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 0.5789-0.4557 ( 35847 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3378 -18.3377 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3429 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0236 -9.0218 -8.9626 -8.9603 -8.1193 -8.1164 -8.0744 -8.0713 -7.8989 -7.8984 -7.8331 -7.8311 -2.8622 -2.8389 -2.8236 -2.8011 0.0138 0.0215 0.1968 0.2141 0.5739 0.5824 0.6916 0.7253 1.0890 1.1305 1.3540 1.3850 1.8488 1.8654 1.9270 1.9913 2.0564 2.1131 2.2034 2.2320 2.3663 2.4284 2.5978 2.6180 2.7684 2.8025 2.9280 2.9892 3.0230 3.1031 3.1381 3.1735 5.6854 5.7124 5.8150 5.8233 7.1131 7.1510 7.2299 7.2561 7.6672 7.7235 7.8671 7.9241 8.3319 8.3681 8.4932 8.5200 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 0.0000 0.0000 0.0000 0.0000 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 0.5789-0.1846 ( 35857 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3235 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.1862 -9.1846 -8.7130 -8.7122 -8.1514 -8.1495 -8.1307 -8.1292 -7.9312 -7.9290 -7.8018 -7.7984 -3.1822 -3.1631 -2.4504 -2.4345 -0.0042 0.0119 0.2807 0.3014 0.5979 0.6201 0.8634 0.8951 1.0166 1.0443 1.3306 1.3536 1.6777 1.7410 1.9266 1.9727 2.0363 2.0505 2.1428 2.2207 2.3144 2.3653 2.6385 2.6593 2.7532 2.7739 2.8856 2.9162 2.9650 3.0061 3.1013 3.1527 5.5934 5.6627 5.8651 5.8916 7.2617 7.3891 7.4766 7.5205 7.5951 7.7049 7.9716 8.0522 8.3423 8.3924 8.7035 8.7525 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880 0.3462 ( 35826 PWs) bands (ev): -41.0900 -41.0900 -41.0897 -41.0897 -40.9531 -40.9531 -40.9527 -40.9527 -18.3452 -18.3452 -18.3390 -18.3390 -18.3230 -18.3230 -18.3198 -18.3198 -17.3395 -17.3395 -17.3298 -17.3298 -17.2914 -17.2914 -17.2885 -17.2885 -17.2788 -17.2788 -17.2749 -17.2749 -9.2687 -9.2687 -8.4778 -8.4778 -8.2635 -8.2635 -8.1864 -8.1864 -7.9197 -7.9197 -7.7812 -7.7812 -3.3214 -3.3214 -2.3126 -2.3126 -0.0886 -0.0886 0.6084 0.6084 0.6706 0.6706 0.7524 0.7524 1.0208 1.0208 1.4297 1.4297 1.6568 1.6568 1.8611 1.8611 1.9325 1.9325 2.2634 2.2634 2.3741 2.3741 2.4836 2.4836 2.7038 2.7038 2.7731 2.7731 3.0980 3.0980 3.1611 3.1611 5.5599 5.5599 5.9578 5.9578 7.5311 7.5311 7.6942 7.6942 7.7862 7.7862 8.2141 8.2141 8.3226 8.3226 8.9480 8.9480 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880 0.6173 ( 35856 PWs) bands (ev): -41.0899 -41.0899 -41.0897 -41.0897 -40.9530 -40.9530 -40.9528 -40.9528 -18.3471 -18.3429 -18.3414 -18.3367 -18.3234 -18.3219 -18.3206 -18.3199 -17.3441 -17.3371 -17.3317 -17.3249 -17.2910 -17.2906 -17.2890 -17.2887 -17.2818 -17.2788 -17.2755 -17.2727 -9.2013 -9.1997 -8.7100 -8.7092 -8.1532 -8.1514 -8.1399 -8.1355 -7.8956 -7.8955 -7.7957 -7.7955 -3.2090 -3.1904 -2.5026 -2.4872 -0.0557 -0.0461 0.4112 0.4347 0.4367 0.4432 0.8887 0.9346 1.0744 1.0781 1.4851 1.5013 1.8290 1.8326 1.9354 1.9713 2.0367 2.0660 2.0691 2.1182 2.1701 2.1898 2.6864 2.7340 2.7867 2.8107 2.9056 2.9272 2.9649 2.9715 3.1562 3.1735 5.5941 5.6566 5.9119 5.9373 7.2716 7.2755 7.3515 7.3981 7.8266 7.8607 8.0898 8.1114 8.2655 8.3172 8.8358 8.8856 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880-0.1961 ( 35818 PWs) bands (ev): -41.0898 -41.0898 -41.0898 -41.0898 -40.9529 -40.9529 -40.9529 -40.9529 -18.3462 -18.3462 -18.3377 -18.3377 -18.3223 -18.3223 -18.3207 -18.3207 -17.3430 -17.3430 -17.3255 -17.3255 -17.2898 -17.2898 -17.2894 -17.2894 -17.2822 -17.2822 -17.2731 -17.2731 -9.0032 -9.0032 -9.0012 -9.0012 -8.1025 -8.1025 -8.0987 -8.0987 -7.8401 -7.8401 -7.8399 -7.8399 -2.8868 -2.8868 -2.8632 -2.8632 0.1411 0.1411 0.1529 0.1529 0.4990 0.4990 0.5315 0.5315 1.3960 1.3960 1.4128 1.4128 1.8617 1.8617 1.8713 1.8713 2.1700 2.1700 2.2397 2.2397 2.4724 2.4724 2.5230 2.5230 2.8547 2.8547 2.8624 2.8624 3.1324 3.1324 3.1515 3.1515 5.7429 5.7429 5.8215 5.8215 7.0078 7.0078 7.0611 7.0611 7.8218 7.8218 7.8537 7.8537 8.5393 8.5393 8.6075 8.6075 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 0.0000 0.0000 0.0000 0.0000 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 4.6170 ev ! total energy = -510.94925679 Ry Harris-Foulkes estimate = -510.94925679 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.71109023 Ry hartree contribution = 148.72253390 Ry xc contribution = -149.73633224 Ry ewald contribution = -265.22436823 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li2SnSe3.save init_run : 27.18s CPU 15.16s WALL ( 1 calls) electrons : 567.71s CPU 347.49s WALL ( 1 calls) Called by init_run: wfcinit : 25.32s CPU 13.96s WALL ( 1 calls) potinit : 0.43s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 438.76s CPU 280.83s WALL ( 11 calls) sum_band : 125.32s CPU 64.47s WALL ( 11 calls) v_of_rho : 0.44s CPU 0.22s WALL ( 11 calls) v_h : 0.05s CPU 0.03s WALL ( 11 calls) v_xc : 0.39s CPU 0.19s WALL ( 11 calls) newd : 2.91s CPU 1.79s WALL ( 11 calls) mix_rho : 0.28s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.88s CPU 1.00s WALL ( 828 calls) cegterg : 422.46s CPU 272.29s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.42s CPU 2.27s WALL ( 396 calls) addusdens : 1.78s CPU 1.18s WALL ( 11 calls) Called by *egterg: h_psi : 360.31s CPU 214.95s WALL ( 1445 calls) s_psi : 12.10s CPU 8.89s WALL ( 1445 calls) g_psi : 0.41s CPU 0.35s WALL ( 1013 calls) cdiaghg : 26.86s CPU 24.78s WALL ( 1373 calls) cegterg:over : 10.60s CPU 10.58s WALL ( 1013 calls) cegterg:upda : 13.12s CPU 10.02s WALL ( 1013 calls) cegterg:last : 4.84s CPU 4.80s WALL ( 396 calls) cdiaghg:chol : 1.15s CPU 1.11s WALL ( 1373 calls) cdiaghg:inve : 0.71s CPU 0.67s WALL ( 1373 calls) cdiaghg:para : 1.60s CPU 1.43s WALL ( 2746 calls) Called by h_psi: h_psi:vloc : 332.97s CPU 195.43s WALL ( 1445 calls) h_psi:vnl : 25.94s CPU 18.67s WALL ( 1445 calls) add_vuspsi : 12.35s CPU 8.82s WALL ( 1445 calls) General routines calbec : 22.32s CPU 14.29s WALL ( 1841 calls) fft : 0.99s CPU 0.51s WALL ( 211 calls) fftw : 420.31s CPU 238.00s WALL ( 452108 calls) Parallel routines fft_scatter : 176.12s CPU 110.86s WALL ( 452319 calls) PWSCF : 10m14.51s CPU 6m36.73s WALL This run was terminated on: 17:19:16 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=