Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:12 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 110 30 5259 5259 755 Max 111 111 31 5265 5265 759 Sum 3989 3989 1093 189455 189455 27237 bravais-lattice index = 14 lattice parameter (alat) = 11.0264 a.u. unit-cell volume = 1340.6071 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 11.026411 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.001219 celldm(5)= 0.001219 celldm(6)= 0.001219 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.001219 0.999999 0.000000 ) a(3) = ( 0.001219 0.001218 0.999999 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.001219 -0.001218 ) b(2) = ( 0.000000 1.000001 -0.001218 ) b(3) = ( 0.000000 0.000000 1.000001 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Os 16.00 190.23000 Os( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 0.2500004), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000007), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500002 -0.0003044), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500002 0.2496960), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500002 -0.5003051), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500002 -0.2503048), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000004 0.0006088), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000004 0.2506091), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000004 -0.4993920), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0003048 -0.0003044), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0003048 0.2496960), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0003048 -0.5003051), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0003048 -0.2503048), wk = 0.0312500 k( 15) = ( 0.2500000 0.2496954 -0.0006088), wk = 0.0312500 k( 16) = ( 0.2500000 0.2496954 0.2493916), wk = 0.0312500 k( 17) = ( 0.2500000 0.2496954 -0.5006095), wk = 0.0312500 k( 18) = ( 0.2500000 0.2496954 -0.2506091), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5003051 0.0003044), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5003051 0.2503048), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5003051 -0.4996964), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5003051 -0.2496960), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2503049 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2503049 0.2500004), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2503049 -0.5000007), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2503049 -0.2500004), wk = 0.0312500 k( 27) = ( -0.5000000 0.0006095 0.0006088), wk = 0.0156250 k( 28) = ( -0.5000000 0.0006095 0.2506091), wk = 0.0312500 k( 29) = ( -0.5000000 0.0006095 -0.4993920), wk = 0.0156250 k( 30) = ( -0.5000000 0.2506097 0.0003044), wk = 0.0312500 k( 31) = ( -0.5000000 0.2506097 0.2503048), wk = 0.0312500 k( 32) = ( -0.5000000 0.2506097 -0.4996964), wk = 0.0312500 k( 33) = ( -0.5000000 0.2506097 -0.2496960), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4993909 0.0012175), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4993909 0.2512179), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4993909 -0.4987832), 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: 189455 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 1326, 82) NL pseudopotentials 2.06 Mb ( 663, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5265) G-vector shells 0.03 Mb ( 4090) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.64 Mb ( 1326, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.51 Mb ( 204, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.96251, renormalised to 68.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 34.8 secs total energy = -532.98860046 Ry Harris-Foulkes estimate = -533.44433725 Ry estimated scf accuracy < 0.84412258 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 3.8 total cpu time spent up to now is 55.4 secs total energy = -532.88338260 Ry Harris-Foulkes estimate = -533.31262250 Ry estimated scf accuracy < 0.80666888 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.7 total cpu time spent up to now is 74.5 secs total energy = -533.10710850 Ry Harris-Foulkes estimate = -533.24661232 Ry estimated scf accuracy < 0.40162896 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 92.6 secs total energy = -533.16704269 Ry Harris-Foulkes estimate = -533.16702049 Ry estimated scf accuracy < 0.00105605 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 6.7 total cpu time spent up to now is 121.4 secs total energy = -533.16767642 Ry Harris-Foulkes estimate = -533.16772478 Ry estimated scf accuracy < 0.00016423 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 138.5 secs total energy = -533.16769091 Ry Harris-Foulkes estimate = -533.16769332 Ry estimated scf accuracy < 0.00000694 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.4 total cpu time spent up to now is 156.7 secs total energy = -533.16769235 Ry Harris-Foulkes estimate = -533.16769300 Ry estimated scf accuracy < 0.00000204 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 174.0 secs total energy = -533.16769266 Ry Harris-Foulkes estimate = -533.16769272 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 191.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23655 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5976 -48.5976 -48.5972 -48.5972 -41.3453 -41.3453 -41.3410 -41.3410 -41.3401 -41.3401 -41.3352 -41.3352 -41.3352 -41.3352 -41.3327 -41.3327 -40.8630 -40.8630 -40.8615 -40.8615 -36.4875 -36.4875 -36.4836 -36.4836 -36.4459 -36.4459 -36.4443 -36.4443 -3.4170 -3.4170 -2.0947 -2.0947 -1.4195 -1.4195 -1.4171 -1.4171 -0.4481 -0.4481 -0.4363 -0.4363 0.4354 0.4354 0.8464 0.8464 1.0836 1.0836 1.6621 1.6621 2.2286 2.2286 2.4566 2.4566 2.7923 2.7923 2.9162 2.9162 3.1587 3.1587 3.3125 3.3125 3.3732 3.3732 3.7973 3.7973 6.1070 6.1070 6.1441 6.1441 7.6377 7.6377 7.6625 7.6625 7.7165 7.7165 7.9161 7.9161 7.9786 7.9786 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 0.0000 0.0000 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 0.2500 ( 23625 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3446 -41.3446 -41.3412 -41.3412 -41.3396 -41.3396 -41.3359 -41.3359 -41.3349 -41.3349 -41.3332 -41.3332 -40.8628 -40.8628 -40.8617 -40.8617 -36.4870 -36.4870 -36.4842 -36.4842 -36.4457 -36.4457 -36.4446 -36.4446 -3.2385 -3.2385 -2.2733 -2.2733 -1.3055 -1.3055 -1.2457 -1.2457 -0.6338 -0.6338 -0.4132 -0.4132 0.4709 0.4709 0.8199 0.8199 1.0897 1.0897 1.4316 1.4316 1.8494 1.8494 2.0755 2.0755 2.9148 2.9148 3.0072 3.0072 3.1619 3.1619 3.2658 3.2658 3.4245 3.4245 3.7471 3.7471 6.1794 6.1794 6.6049 6.6049 7.0948 7.0948 7.7339 7.7339 8.0449 8.0449 8.3503 8.3503 8.5796 8.5796 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 0.0000 0.0000 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 0.0000-0.5000 ( 23684 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3428 -41.3428 -41.3428 -41.3428 -41.3378 -41.3378 -41.3378 -41.3378 -41.3342 -41.3342 -41.3342 -41.3342 -40.8622 -40.8622 -40.8622 -40.8622 -36.4856 -36.4856 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.7753 -2.7753 -2.7753 -2.7753 -1.0049 -1.0049 -1.0049 -1.0049 -0.6827 -0.6827 -0.6827 -0.6827 0.5004 0.5004 0.5004 0.5004 1.3257 1.3257 1.3257 1.3257 1.6131 1.6131 1.6131 1.6131 3.0835 3.0835 3.0836 3.0836 3.1275 3.1275 3.1275 3.1275 3.5885 3.5885 3.5885 3.5885 6.3908 6.3908 6.3908 6.3908 7.7343 7.7343 7.7343 7.7343 8.3605 8.3605 8.3605 8.3605 9.0245 9.0245 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 0.0000 0.0000 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 0.2500-0.0003 ( 23625 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3446 -41.3446 -41.3412 -41.3412 -41.3396 -41.3396 -41.3359 -41.3359 -41.3349 -41.3349 -41.3332 -41.3332 -40.8628 -40.8628 -40.8617 -40.8617 -36.4870 -36.4870 -36.4842 -36.4842 -36.4457 -36.4457 -36.4446 -36.4446 -3.2385 -3.2385 -2.2733 -2.2733 -1.3055 -1.3055 -1.2457 -1.2457 -0.6338 -0.6338 -0.4132 -0.4132 0.4709 0.4709 0.8199 0.8199 1.0897 1.0897 1.4316 1.4316 1.8494 1.8494 2.0755 2.0755 2.9148 2.9148 3.0072 3.0072 3.1619 3.1619 3.2658 3.2658 3.4245 3.4245 3.7471 3.7471 6.1794 6.1794 6.6049 6.6049 7.0948 7.0948 7.7339 7.7339 8.0449 8.0449 8.3503 8.3503 8.5796 8.5796 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 0.0000 0.0000 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 0.2500 0.2497 ( 23687 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3437 -41.3437 -41.3413 -41.3413 -41.3394 -41.3394 -41.3363 -41.3363 -41.3353 -41.3353 -41.3335 -41.3335 -40.8623 -40.8623 -40.8622 -40.8622 -36.4858 -36.4858 -36.4853 -36.4853 -36.4457 -36.4457 -36.4446 -36.4446 -3.0869 -3.0869 -2.2865 -2.2865 -1.1972 -1.1972 -1.1826 -1.1826 -0.5970 -0.5970 -0.4280 -0.4280 0.1919 0.1919 0.6986 0.6986 0.8860 0.8860 1.1678 1.1678 1.8030 1.8030 2.1190 2.1190 2.9519 2.9519 2.9911 2.9911 3.1357 3.1357 3.2332 3.2332 3.4326 3.4326 3.6953 3.6953 6.4479 6.4479 6.6506 6.6506 7.5567 7.5567 7.7542 7.7542 7.8860 7.8860 8.4590 8.4590 8.8899 8.8899 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 0.0000 0.0000 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 0.2500-0.5003 ( 23693 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3425 -41.3425 -41.3419 -41.3419 -41.3381 -41.3381 -41.3377 -41.3377 -41.3349 -41.3349 -41.3344 -41.3344 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.6988 -2.6988 -2.6263 -2.6263 -0.9692 -0.9692 -0.9048 -0.9048 -0.6656 -0.6656 -0.5961 -0.5961 0.1151 0.1151 0.1640 0.1640 0.9598 0.9598 1.2594 1.2594 1.5772 1.5772 1.8675 1.8675 2.9812 2.9812 3.0289 3.0289 3.1286 3.1286 3.1798 3.1798 3.5346 3.5346 3.5934 3.5934 6.6531 6.6531 6.7413 6.7413 7.5772 7.5772 7.7620 7.7620 8.5670 8.5670 8.8725 8.8725 9.2556 9.2556 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 0.0000 0.0000 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 0.2500-0.2503 ( 23685 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3440 -41.3440 -41.3407 -41.3407 -41.3397 -41.3397 -41.3361 -41.3361 -41.3350 -41.3350 -41.3339 -41.3339 -40.8630 -40.8630 -40.8615 -40.8615 -36.4874 -36.4874 -36.4838 -36.4838 -36.4454 -36.4454 -36.4449 -36.4449 -3.0540 -3.0540 -2.3626 -2.3626 -1.1931 -1.1931 -1.1361 -1.1361 -0.7043 -0.7043 -0.3766 -0.3766 0.1950 0.1950 0.7311 0.7311 1.1655 1.1655 1.3967 1.3967 1.5594 1.5594 1.7259 1.7259 2.9409 2.9409 3.0609 3.0609 3.1306 3.1306 3.2440 3.2440 3.4683 3.4683 3.6982 3.6982 6.5641 6.5641 6.9099 6.9099 7.0902 7.0902 7.4228 7.4228 8.4258 8.4258 8.6407 8.6407 8.8466 8.8466 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0006 ( 23684 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3428 -41.3428 -41.3428 -41.3428 -41.3378 -41.3378 -41.3378 -41.3378 -41.3342 -41.3342 -41.3342 -41.3342 -40.8622 -40.8622 -40.8622 -40.8622 -36.4856 -36.4856 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.7753 -2.7753 -2.7753 -2.7753 -1.0049 -1.0049 -1.0049 -1.0049 -0.6827 -0.6827 -0.6827 -0.6827 0.5004 0.5004 0.5005 0.5005 1.3257 1.3257 1.3257 1.3257 1.6131 1.6131 1.6131 1.6131 3.0835 3.0835 3.0836 3.0836 3.1275 3.1275 3.1275 3.1275 3.5885 3.5885 3.5885 3.5885 6.3908 6.3908 6.3908 6.3908 7.7343 7.7343 7.7343 7.7343 8.3605 8.3605 8.3605 8.3605 9.0245 9.0245 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 0.0000 0.0000 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 = 0.0000-0.5000 0.2506 ( 23693 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3425 -41.3425 -41.3419 -41.3419 -41.3381 -41.3381 -41.3377 -41.3377 -41.3349 -41.3349 -41.3344 -41.3344 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.6988 -2.6988 -2.6263 -2.6263 -0.9692 -0.9692 -0.9048 -0.9048 -0.6656 -0.6656 -0.5961 -0.5961 0.1151 0.1151 0.1640 0.1640 0.9598 0.9598 1.2594 1.2594 1.5772 1.5772 1.8675 1.8675 2.9812 2.9812 3.0289 3.0289 3.1286 3.1286 3.1798 3.1798 3.5346 3.5346 3.5934 3.5934 6.6531 6.6531 6.7413 6.7413 7.5772 7.5772 7.7620 7.7620 8.5670 8.5670 8.8725 8.8725 9.2556 9.2556 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 0.0000 0.0000 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 = 0.0000-0.5000-0.4994 ( 23668 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3419 -41.3419 -41.3406 -41.3406 -41.3388 -41.3388 -41.3378 -41.3378 -41.3354 -41.3354 -41.3349 -41.3349 -40.8630 -40.8630 -40.8616 -40.8616 -36.4872 -36.4872 -36.4839 -36.4839 -36.4454 -36.4454 -36.4449 -36.4449 -2.5956 -2.5956 -2.4707 -2.4707 -0.8713 -0.8713 -0.6646 -0.6646 -0.6368 -0.6368 -0.5730 -0.5730 -0.3612 -0.3612 -0.1814 -0.1814 0.6863 0.6863 1.0950 1.0950 1.6607 1.6607 1.9948 1.9948 2.8917 2.8917 2.9700 2.9700 3.1187 3.1187 3.1942 3.1942 3.5014 3.5014 3.5912 3.5912 6.7160 6.7160 6.8277 6.8277 8.1663 8.1663 8.3044 8.3044 8.5482 8.5482 9.2490 9.2490 9.3912 9.3912 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 0.0000 0.0000 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 = 0.2500-0.0003-0.0003 ( 23625 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3446 -41.3446 -41.3412 -41.3412 -41.3396 -41.3396 -41.3359 -41.3359 -41.3349 -41.3349 -41.3332 -41.3332 -40.8628 -40.8628 -40.8617 -40.8617 -36.4870 -36.4870 -36.4842 -36.4842 -36.4457 -36.4457 -36.4446 -36.4446 -3.2385 -3.2385 -2.2733 -2.2733 -1.3055 -1.3055 -1.2457 -1.2457 -0.6338 -0.6338 -0.4132 -0.4132 0.4709 0.4709 0.8199 0.8199 1.0897 1.0897 1.4316 1.4316 1.8494 1.8494 2.0755 2.0755 2.9148 2.9148 3.0072 3.0072 3.1619 3.1619 3.2658 3.2658 3.4245 3.4245 3.7471 3.7471 6.1794 6.1794 6.6049 6.6049 7.0948 7.0948 7.7339 7.7339 8.0449 8.0449 8.3503 8.3503 8.5796 8.5796 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 0.0000 0.0000 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 = 0.2500-0.0003 0.2497 ( 23687 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3437 -41.3437 -41.3413 -41.3413 -41.3394 -41.3394 -41.3363 -41.3363 -41.3353 -41.3353 -41.3335 -41.3335 -40.8623 -40.8623 -40.8622 -40.8622 -36.4858 -36.4858 -36.4853 -36.4853 -36.4457 -36.4457 -36.4446 -36.4446 -3.0869 -3.0869 -2.2865 -2.2865 -1.1972 -1.1972 -1.1826 -1.1826 -0.5970 -0.5970 -0.4280 -0.4280 0.1919 0.1919 0.6986 0.6986 0.8860 0.8860 1.1678 1.1678 1.8030 1.8030 2.1190 2.1190 2.9519 2.9519 2.9911 2.9911 3.1357 3.1357 3.2332 3.2332 3.4326 3.4326 3.6953 3.6953 6.4479 6.4479 6.6506 6.6506 7.5567 7.5567 7.7542 7.7542 7.8860 7.8860 8.4590 8.4590 8.8899 8.8899 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 0.0000 0.0000 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 = 0.2500-0.0003-0.5003 ( 23693 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3425 -41.3425 -41.3419 -41.3419 -41.3381 -41.3381 -41.3377 -41.3377 -41.3349 -41.3349 -41.3344 -41.3344 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.6988 -2.6988 -2.6263 -2.6263 -0.9692 -0.9692 -0.9048 -0.9048 -0.6656 -0.6656 -0.5961 -0.5961 0.1151 0.1151 0.1640 0.1640 0.9598 0.9598 1.2594 1.2594 1.5772 1.5772 1.8675 1.8675 2.9812 2.9812 3.0289 3.0289 3.1286 3.1286 3.1798 3.1798 3.5346 3.5346 3.5934 3.5934 6.6531 6.6531 6.7413 6.7413 7.5772 7.5772 7.7620 7.7620 8.5670 8.5670 8.8725 8.8725 9.2556 9.2556 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 0.0000 0.0000 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 = 0.2500-0.0003-0.2503 ( 23685 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3440 -41.3440 -41.3407 -41.3407 -41.3397 -41.3397 -41.3361 -41.3361 -41.3350 -41.3350 -41.3339 -41.3339 -40.8630 -40.8630 -40.8615 -40.8615 -36.4874 -36.4874 -36.4838 -36.4838 -36.4454 -36.4454 -36.4449 -36.4449 -3.0540 -3.0540 -2.3626 -2.3626 -1.1931 -1.1931 -1.1361 -1.1361 -0.7043 -0.7043 -0.3766 -0.3766 0.1950 0.1950 0.7311 0.7311 1.1655 1.1655 1.3967 1.3967 1.5594 1.5594 1.7259 1.7259 2.9409 2.9409 3.0609 3.0609 3.1306 3.1306 3.2440 3.2440 3.4683 3.4683 3.6982 3.6982 6.5641 6.5641 6.9099 6.9099 7.0902 7.0902 7.4228 7.4228 8.4258 8.4258 8.6407 8.6407 8.8466 8.8466 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 0.0000 0.0000 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 0.2497-0.0006 ( 23687 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3437 -41.3437 -41.3413 -41.3413 -41.3394 -41.3394 -41.3363 -41.3363 -41.3353 -41.3353 -41.3335 -41.3335 -40.8623 -40.8623 -40.8622 -40.8622 -36.4858 -36.4858 -36.4853 -36.4853 -36.4457 -36.4457 -36.4446 -36.4446 -3.0869 -3.0869 -2.2865 -2.2865 -1.1972 -1.1972 -1.1826 -1.1826 -0.5970 -0.5970 -0.4280 -0.4280 0.1919 0.1919 0.6986 0.6986 0.8860 0.8860 1.1678 1.1678 1.8030 1.8030 2.1190 2.1190 2.9519 2.9519 2.9911 2.9911 3.1357 3.1357 3.2332 3.2332 3.4326 3.4326 3.6953 3.6953 6.4479 6.4479 6.6506 6.6506 7.5567 7.5567 7.7542 7.7542 7.8860 7.8860 8.4590 8.4590 8.8899 8.8899 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 0.0000 0.0000 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 0.2497 0.2494 ( 23682 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3427 -41.3427 -41.3407 -41.3407 -41.3399 -41.3399 -41.3363 -41.3363 -41.3361 -41.3361 -41.3337 -41.3337 -40.8627 -40.8627 -40.8618 -40.8618 -36.4866 -36.4866 -36.4845 -36.4845 -36.4457 -36.4457 -36.4446 -36.4446 -2.9435 -2.9435 -2.2279 -2.2279 -1.1614 -1.1614 -1.1326 -1.1326 -0.4202 -0.4202 -0.3996 -0.3996 -0.0009 -0.0009 0.2906 0.2906 0.5789 0.5789 1.1915 1.1915 1.6770 1.6770 1.9701 1.9701 2.9565 2.9565 2.9893 2.9893 3.1370 3.1370 3.2601 3.2601 3.4204 3.4204 3.7029 3.7029 6.9218 6.9218 7.0480 7.0480 7.5867 7.5867 7.7986 7.7986 7.8260 7.8260 9.3532 9.3532 9.3945 9.3945 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 0.0000 0.0000 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 0.2497-0.5006 ( 23641 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3418 -41.3418 -41.3409 -41.3409 -41.3383 -41.3383 -41.3381 -41.3381 -41.3356 -41.3356 -41.3347 -41.3347 -40.8630 -40.8630 -40.8616 -40.8616 -36.4872 -36.4872 -36.4839 -36.4839 -36.4454 -36.4454 -36.4449 -36.4449 -2.5914 -2.5914 -2.4811 -2.4811 -0.9450 -0.9450 -0.9154 -0.9154 -0.6009 -0.6009 -0.4368 -0.4368 -0.1255 -0.1255 0.1683 0.1683 0.5849 0.5849 1.0003 1.0003 1.2564 1.2564 1.7688 1.7688 2.9861 2.9861 3.1001 3.1001 3.1239 3.1239 3.2225 3.2225 3.5269 3.5269 3.6359 3.6359 7.1274 7.1274 7.3339 7.3339 7.7483 7.7483 8.0282 8.0282 9.0533 9.0533 9.1931 9.1931 9.3948 9.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2497-0.2506 ( 23678 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3432 -41.3432 -41.3405 -41.3405 -41.3395 -41.3395 -41.3361 -41.3361 -41.3357 -41.3357 -41.3344 -41.3344 -40.8628 -40.8628 -40.8617 -40.8617 -36.4869 -36.4869 -36.4843 -36.4843 -36.4453 -36.4453 -36.4450 -36.4450 -2.8974 -2.8974 -2.3421 -2.3421 -1.1056 -1.1056 -1.0791 -1.0791 -0.5746 -0.5746 -0.5176 -0.5176 0.2523 0.2523 0.4284 0.4284 0.8054 0.8054 1.2076 1.2076 1.4688 1.4688 1.5933 1.5933 2.9974 2.9974 3.0696 3.0696 3.1467 3.1467 3.2144 3.2144 3.5083 3.5083 3.6625 3.6625 6.9933 6.9933 7.1582 7.1582 7.5489 7.5489 7.7288 7.7288 8.4973 8.4973 8.6986 8.6986 8.7679 8.7679 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 0.0000 0.0000 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 = 0.2500-0.5003 0.0003 ( 23693 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3425 -41.3425 -41.3419 -41.3419 -41.3381 -41.3381 -41.3377 -41.3377 -41.3349 -41.3349 -41.3344 -41.3344 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.6988 -2.6988 -2.6263 -2.6263 -0.9692 -0.9692 -0.9048 -0.9048 -0.6656 -0.6656 -0.5961 -0.5961 0.1151 0.1151 0.1640 0.1640 0.9598 0.9598 1.2594 1.2594 1.5772 1.5772 1.8675 1.8675 2.9812 2.9812 3.0289 3.0289 3.1286 3.1286 3.1798 3.1798 3.5346 3.5346 3.5934 3.5934 6.6531 6.6531 6.7413 6.7413 7.5772 7.5772 7.7620 7.7620 8.5670 8.5670 8.8725 8.8725 9.2556 9.2556 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 0.0000 0.0000 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 = 0.2500-0.5003 0.2503 ( 23641 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3418 -41.3418 -41.3409 -41.3409 -41.3383 -41.3383 -41.3381 -41.3381 -41.3356 -41.3356 -41.3347 -41.3347 -40.8630 -40.8630 -40.8616 -40.8616 -36.4872 -36.4872 -36.4839 -36.4839 -36.4454 -36.4454 -36.4449 -36.4449 -2.5914 -2.5914 -2.4811 -2.4811 -0.9450 -0.9450 -0.9154 -0.9154 -0.6009 -0.6009 -0.4368 -0.4368 -0.1255 -0.1255 0.1683 0.1683 0.5849 0.5849 1.0003 1.0003 1.2564 1.2564 1.7688 1.7688 2.9861 2.9861 3.1001 3.1001 3.1239 3.1239 3.2225 3.2225 3.5269 3.5269 3.6359 3.6359 7.1274 7.1274 7.3339 7.3339 7.7483 7.7483 8.0282 8.0282 9.0533 9.0533 9.1931 9.1931 9.3948 9.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5003-0.4997 ( 23664 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3410 -41.3410 -41.3399 -41.3399 -41.3385 -41.3385 -41.3380 -41.3380 -41.3363 -41.3363 -41.3357 -41.3357 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.4483 -2.4483 -2.3502 -2.3502 -0.8371 -0.8371 -0.7856 -0.7856 -0.6080 -0.6080 -0.4342 -0.4342 -0.2992 -0.2992 -0.0428 -0.0428 0.3992 0.3992 0.8400 0.8400 1.0994 1.0994 1.4107 1.4107 3.0348 3.0348 3.0834 3.0834 3.1667 3.1667 3.2309 3.2309 3.5553 3.5553 3.6422 3.6422 7.6015 7.6015 7.7096 7.7096 8.5763 8.5763 8.7015 8.7015 8.9252 8.9252 9.4906 9.4906 9.5532 9.5532 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 0.0000 0.0000 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 = 0.2500-0.5003-0.2497 ( 23644 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3416 -41.3416 -41.3416 -41.3416 -41.3377 -41.3377 -41.3377 -41.3377 -41.3354 -41.3354 -41.3354 -41.3354 -40.8623 -40.8623 -40.8623 -40.8623 -36.4857 -36.4857 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.5456 -2.5456 -2.5454 -2.5454 -0.8876 -0.8876 -0.8624 -0.8624 -0.5922 -0.5922 -0.5638 -0.5638 -0.0449 -0.0449 0.0127 0.0127 0.8821 0.8821 0.9054 0.9054 1.4017 1.4017 1.4831 1.4831 2.9656 2.9656 3.0961 3.0961 3.1715 3.1715 3.1858 3.1858 3.5547 3.5547 3.6226 3.6226 7.3335 7.3335 7.3954 7.3954 7.9385 7.9385 7.9454 7.9454 8.7695 8.7695 8.7713 8.7713 9.4996 9.5000 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 0.0000 0.0000 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 = 0.2500-0.2503-0.0000 ( 23685 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3440 -41.3440 -41.3407 -41.3407 -41.3397 -41.3397 -41.3361 -41.3361 -41.3350 -41.3350 -41.3339 -41.3339 -40.8630 -40.8630 -40.8615 -40.8615 -36.4874 -36.4874 -36.4838 -36.4838 -36.4454 -36.4454 -36.4449 -36.4449 -3.0540 -3.0540 -2.3626 -2.3626 -1.1931 -1.1931 -1.1361 -1.1361 -0.7043 -0.7043 -0.3766 -0.3766 0.1950 0.1950 0.7311 0.7311 1.1655 1.1655 1.3967 1.3967 1.5594 1.5594 1.7259 1.7259 2.9409 2.9409 3.0609 3.0609 3.1306 3.1306 3.2440 3.2440 3.4683 3.4683 3.6982 3.6982 6.5641 6.5641 6.9099 6.9099 7.0902 7.0902 7.4228 7.4228 8.4258 8.4258 8.6407 8.6407 8.8466 8.8466 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 0.0000 0.0000 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 = 0.2500-0.2503 0.2500 ( 23678 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3432 -41.3432 -41.3405 -41.3405 -41.3395 -41.3395 -41.3361 -41.3361 -41.3357 -41.3357 -41.3344 -41.3344 -40.8628 -40.8628 -40.8617 -40.8617 -36.4869 -36.4869 -36.4843 -36.4843 -36.4453 -36.4453 -36.4450 -36.4450 -2.8974 -2.8974 -2.3421 -2.3421 -1.1056 -1.1056 -1.0791 -1.0791 -0.5746 -0.5746 -0.5176 -0.5176 0.2523 0.2523 0.4284 0.4284 0.8054 0.8054 1.2076 1.2076 1.4688 1.4688 1.5933 1.5933 2.9974 2.9974 3.0696 3.0696 3.1467 3.1467 3.2144 3.2144 3.5083 3.5083 3.6625 3.6625 6.9933 6.9933 7.1582 7.1582 7.5489 7.5489 7.7288 7.7288 8.4972 8.4972 8.6986 8.6986 8.7679 8.7679 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 0.0000 0.0000 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 = 0.2500-0.2503-0.5000 ( 23644 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3416 -41.3416 -41.3416 -41.3416 -41.3377 -41.3377 -41.3377 -41.3377 -41.3354 -41.3354 -41.3354 -41.3354 -40.8623 -40.8623 -40.8623 -40.8623 -36.4857 -36.4857 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.5456 -2.5456 -2.5454 -2.5454 -0.8876 -0.8876 -0.8624 -0.8624 -0.5922 -0.5922 -0.5638 -0.5638 -0.0449 -0.0449 0.0127 0.0127 0.8821 0.8821 0.9054 0.9054 1.4017 1.4017 1.4831 1.4831 2.9656 2.9656 3.0961 3.0961 3.1715 3.1715 3.1858 3.1858 3.5547 3.5547 3.6226 3.6226 7.3336 7.3336 7.3954 7.3954 7.9385 7.9385 7.9454 7.9454 8.7695 8.7695 8.7713 8.7713 9.4994 9.5001 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 0.0000 0.0000 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 = 0.2500-0.2503-0.2500 ( 23678 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3432 -41.3432 -41.3405 -41.3405 -41.3395 -41.3395 -41.3361 -41.3361 -41.3357 -41.3357 -41.3344 -41.3344 -40.8628 -40.8628 -40.8617 -40.8617 -36.4869 -36.4869 -36.4843 -36.4843 -36.4453 -36.4453 -36.4450 -36.4450 -2.8974 -2.8974 -2.3421 -2.3421 -1.1056 -1.1056 -1.0791 -1.0791 -0.5746 -0.5746 -0.5176 -0.5176 0.2523 0.2523 0.4284 0.4284 0.8054 0.8054 1.2076 1.2076 1.4688 1.4688 1.5933 1.5933 2.9974 2.9974 3.0696 3.0696 3.1467 3.1467 3.2144 3.2144 3.5083 3.5083 3.6625 3.6625 6.9933 6.9933 7.1582 7.1582 7.5489 7.5489 7.7288 7.7288 8.4972 8.4972 8.6986 8.6986 8.7679 8.7679 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 0.0000 0.0000 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 0.0006 0.0006 ( 23684 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3428 -41.3428 -41.3428 -41.3428 -41.3378 -41.3378 -41.3378 -41.3378 -41.3342 -41.3342 -41.3342 -41.3342 -40.8622 -40.8622 -40.8622 -40.8622 -36.4856 -36.4856 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.7753 -2.7753 -2.7753 -2.7753 -1.0049 -1.0049 -1.0049 -1.0049 -0.6827 -0.6827 -0.6827 -0.6827 0.5004 0.5004 0.5004 0.5004 1.3257 1.3257 1.3257 1.3257 1.6131 1.6131 1.6131 1.6131 3.0835 3.0835 3.0836 3.0836 3.1275 3.1275 3.1275 3.1275 3.5885 3.5885 3.5885 3.5885 6.3908 6.3908 6.3908 6.3908 7.7343 7.7343 7.7343 7.7343 8.3605 8.3605 8.3605 8.3605 9.0245 9.0245 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 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9.2556 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 0.0000 0.0000 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 0.0006-0.4994 ( 23668 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3419 -41.3419 -41.3406 -41.3406 -41.3388 -41.3388 -41.3378 -41.3378 -41.3354 -41.3354 -41.3349 -41.3349 -40.8630 -40.8630 -40.8616 -40.8616 -36.4872 -36.4872 -36.4839 -36.4839 -36.4454 -36.4454 -36.4449 -36.4449 -2.5956 -2.5956 -2.4707 -2.4707 -0.8713 -0.8713 -0.6646 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2506-0.4997 ( 23664 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3410 -41.3410 -41.3399 -41.3399 -41.3385 -41.3385 -41.3380 -41.3380 -41.3363 -41.3363 -41.3357 -41.3357 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.4483 -2.4483 -2.3502 -2.3502 -0.8371 -0.8371 -0.7856 -0.7856 -0.6080 -0.6080 -0.4343 -0.4343 -0.2992 -0.2992 -0.0428 -0.0428 0.3992 0.3992 0.8400 0.8400 1.0994 1.0994 1.4107 1.4107 3.0348 3.0348 3.0834 3.0834 3.1667 3.1667 3.2309 3.2309 3.5553 3.5553 3.6422 3.6422 7.6015 7.6015 7.7096 7.7096 8.5763 8.5763 8.7015 8.7015 8.9252 8.9252 9.4906 9.4906 9.5532 9.5532 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 0.0000 0.0000 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 0.2506-0.2497 ( 23644 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3416 -41.3416 -41.3416 -41.3416 -41.3377 -41.3377 -41.3377 -41.3377 -41.3354 -41.3354 -41.3354 -41.3354 -40.8623 -40.8623 -40.8623 -40.8623 -36.4857 -36.4857 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.5456 -2.5456 -2.5454 -2.5454 -0.8876 -0.8876 -0.8624 -0.8624 -0.5922 -0.5922 -0.5638 -0.5638 -0.0449 -0.0449 0.0127 0.0127 0.8821 0.8821 0.9055 0.9055 1.4017 1.4017 1.4831 1.4831 2.9656 2.9656 3.0961 3.0961 3.1715 3.1715 3.1858 3.1858 3.5547 3.5547 3.6226 3.6226 7.3335 7.3335 7.3954 7.3954 7.9385 7.9385 7.9454 7.9454 8.7695 8.7695 8.7713 8.7713 9.4990 9.5000 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 0.0000 0.0000 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 =-0.5000-0.4994 0.0012 ( 23668 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3419 -41.3419 -41.3406 -41.3406 -41.3387 -41.3387 -41.3378 -41.3378 -41.3354 -41.3354 -41.3349 -41.3349 -40.8630 -40.8630 -40.8616 -40.8616 -36.4872 -36.4872 -36.4839 -36.4839 -36.4454 -36.4454 -36.4449 -36.4449 -2.5956 -2.5956 -2.4707 -2.4707 -0.8713 -0.8713 -0.6646 -0.6646 -0.6368 -0.6368 -0.5730 -0.5730 -0.3612 -0.3612 -0.1814 -0.1814 0.6863 0.6863 1.0950 1.0950 1.6607 1.6607 1.9948 1.9948 2.8917 2.8917 2.9700 2.9700 3.1187 3.1187 3.1942 3.1942 3.5014 3.5014 3.5912 3.5912 6.7160 6.7160 6.8277 6.8277 8.1663 8.1663 8.3044 8.3044 8.5482 8.5482 9.2490 9.2490 9.3912 9.3912 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 0.0000 0.0000 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 =-0.5000-0.4994 0.2512 ( 23664 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5975 -48.5975 -48.5973 -48.5973 -41.3410 -41.3410 -41.3399 -41.3399 -41.3385 -41.3385 -41.3380 -41.3380 -41.3363 -41.3363 -41.3357 -41.3357 -40.8628 -40.8628 -40.8618 -40.8618 -36.4867 -36.4867 -36.4844 -36.4844 -36.4453 -36.4453 -36.4450 -36.4450 -2.4483 -2.4483 -2.3502 -2.3502 -0.8371 -0.8371 -0.7856 -0.7856 -0.6080 -0.6080 -0.4343 -0.4343 -0.2992 -0.2992 -0.0428 -0.0428 0.3992 0.3992 0.8400 0.8400 1.0994 1.0994 1.4107 1.4107 3.0348 3.0348 3.0834 3.0834 3.1667 3.1667 3.2309 3.2309 3.5553 3.5553 3.6422 3.6422 7.6015 7.6015 7.7096 7.7096 8.5763 8.5763 8.7015 8.7015 8.9252 8.9252 9.4906 9.4906 9.5532 9.5532 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 0.0000 0.0000 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 =-0.5000-0.4994-0.4988 ( 23744 PWs) bands (ev): -80.1665 -80.1665 -80.1664 -80.1664 -48.5974 -48.5974 -48.5974 -48.5974 -41.3389 -41.3389 -41.3389 -41.3389 -41.3385 -41.3385 -41.3385 -41.3385 -41.3374 -41.3374 -41.3374 -41.3374 -40.8623 -40.8623 -40.8623 -40.8623 -36.4856 -36.4856 -36.4855 -36.4855 -36.4452 -36.4452 -36.4451 -36.4451 -2.2404 -2.2404 -2.2404 -2.2404 -0.7367 -0.7367 -0.7367 -0.7367 -0.6529 -0.6529 -0.6529 -0.6529 0.0343 0.0343 0.0343 0.0343 0.5005 0.5005 0.5005 0.5005 0.6266 0.6266 0.6266 0.6266 3.1302 3.1302 3.1303 3.1303 3.2277 3.2277 3.2277 3.2277 3.6332 3.6332 3.6333 3.6333 9.1639 9.1639 9.1639 9.1639 9.2804 9.2804 9.2804 9.2804 9.4570 9.4570 9.4570 9.4570 10.0525 10.0525 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 0.0000 0.0000 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 4.4377 ev ! total energy = -533.16769270 Ry Harris-Foulkes estimate = -533.16769270 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -324.74629108 Ry hartree contribution = 161.86221200 Ry xc contribution = -114.23032442 Ry ewald contribution = -256.05328920 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li4H6Os.save init_run : 21.90s CPU 12.07s WALL ( 1 calls) electrons : 301.26s CPU 176.87s WALL ( 1 calls) Called by init_run: wfcinit : 20.44s CPU 11.08s WALL ( 1 calls) potinit : 0.27s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 251.88s CPU 150.85s WALL ( 9 calls) sum_band : 46.42s CPU 24.17s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.07s WALL ( 10 calls) newd : 2.79s CPU 1.75s WALL ( 10 calls) mix_rho : 0.16s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 2.00s CPU 1.07s WALL ( 684 calls) cegterg : 235.67s CPU 142.39s WALL ( 324 calls) Called by sum_band: sum_band:bec : 3.56s CPU 1.80s WALL ( 324 calls) addusdens : 1.60s CPU 1.05s WALL ( 9 calls) Called by *egterg: h_psi : 169.35s CPU 94.24s WALL ( 1364 calls) s_psi : 14.68s CPU 8.79s WALL ( 1364 calls) g_psi : 0.58s CPU 0.35s WALL ( 1004 calls) cdiaghg : 21.66s CPU 17.64s WALL ( 1328 calls) cegterg:over : 12.30s CPU 9.24s WALL ( 1004 calls) cegterg:upda : 13.82s CPU 9.10s WALL ( 1004 calls) cegterg:last : 2.77s CPU 2.77s WALL ( 324 calls) cdiaghg:chol : 1.29s CPU 1.02s WALL ( 1328 calls) cdiaghg:inve : 0.76s CPU 0.68s WALL ( 1328 calls) cdiaghg:para : 1.48s CPU 1.22s WALL ( 2656 calls) Called by h_psi: h_psi:vloc : 134.28s CPU 73.81s WALL ( 1364 calls) h_psi:vnl : 33.32s CPU 19.49s WALL ( 1364 calls) add_vuspsi : 16.32s CPU 9.58s WALL ( 1364 calls) General routines calbec : 24.47s CPU 13.73s WALL ( 1688 calls) fft : 0.33s CPU 0.19s WALL ( 186 calls) fftw : 153.16s CPU 83.03s WALL ( 340416 calls) Parallel routines fft_scatter : 69.46s CPU 39.06s WALL ( 340602 calls) PWSCF : 5m34.22s CPU 3m27.16s WALL This run was terminated on: 19:47:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=