Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:50:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 67 18 3279 2403 348 Max 83 68 19 3283 2421 353 Sum 5959 4851 1329 236265 173675 25145 bravais-lattice index = 14 lattice parameter (alat) = 16.8888 a.u. unit-cell volume = 3153.1246 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 16.888797 celldm(2)= 1.000000 celldm(3)= 0.727680 celldm(4)= 0.297742 celldm(5)= 0.297742 celldm(6)= 0.235095 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.235095 0.971972 0.000000 ) a(3) = ( 0.216661 0.170504 0.673428 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.241874 -0.260489 ) b(2) = ( 0.000000 1.028836 -0.260489 ) b(3) = ( 0.000000 0.000000 1.484940 ) PseudoPot. # 1 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3712351), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7424701), wk = 0.0277778 k( 4) = ( 0.0000000 0.3429453 -0.0868297), wk = 0.0555556 k( 5) = ( 0.0000000 0.3429453 0.2844054), wk = 0.0555556 k( 6) = ( 0.0000000 0.3429453 -0.8292998), wk = 0.0555556 k( 7) = ( 0.0000000 0.3429453 -0.4580647), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0806247 -0.0868297), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0806247 0.2844054), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0806247 -0.8292998), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0806247 -0.4580647), wk = 0.0555556 k( 12) = ( 0.3333333 0.2623206 -0.1736593), wk = 0.0555556 k( 13) = ( 0.3333333 0.2623206 0.1975757), wk = 0.0555556 k( 14) = ( 0.3333333 0.2623206 -0.9161294), wk = 0.0555556 k( 15) = ( 0.3333333 0.2623206 -0.5448944), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4235699 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4235699 0.3712351), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4235699 -0.7424701), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4235699 -0.3712351), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 236265 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 173675 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 620, 134) NL pseudopotentials 1.09 Mb ( 310, 230) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3283) G-vector shells 0.02 Mb ( 3254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.07 Mb ( 620, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 0.94 Mb ( 230, 2, 134) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 111.99931, renormalised to 112.00000 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 13.4 secs per-process dynamical memory: 79.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 1.1 total cpu time spent up to now is 79.4 secs total energy = -599.18176498 Ry Harris-Foulkes estimate = -599.73289552 Ry estimated scf accuracy < 0.72873650 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 4.5 total cpu time spent up to now is 126.7 secs total energy = -599.09301619 Ry Harris-Foulkes estimate = -599.98673688 Ry estimated scf accuracy < 2.23088781 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 3.4 total cpu time spent up to now is 166.2 secs total energy = -599.51865100 Ry Harris-Foulkes estimate = -599.56604340 Ry estimated scf accuracy < 0.11110496 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 3.4 total cpu time spent up to now is 203.7 secs total energy = -599.52901469 Ry Harris-Foulkes estimate = -599.56063018 Ry estimated scf accuracy < 0.10319041 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 237.5 secs total energy = -599.54331821 Ry Harris-Foulkes estimate = -599.54821898 Ry estimated scf accuracy < 0.01442597 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.6 total cpu time spent up to now is 270.4 secs total energy = -599.54569586 Ry Harris-Foulkes estimate = -599.54615191 Ry estimated scf accuracy < 0.00107006 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-07, avg # of iterations = 4.4 total cpu time spent up to now is 311.0 secs total energy = -599.54592490 Ry Harris-Foulkes estimate = -599.54596738 Ry estimated scf accuracy < 0.00009567 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 345.4 secs total energy = -599.54594400 Ry Harris-Foulkes estimate = -599.54595517 Ry estimated scf accuracy < 0.00002778 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 377.0 secs total energy = -599.54594885 Ry Harris-Foulkes estimate = -599.54594930 Ry estimated scf accuracy < 0.00000112 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 414.6 secs total energy = -599.54594912 Ry Harris-Foulkes estimate = -599.54594914 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 448.4 secs total energy = -599.54594914 Ry Harris-Foulkes estimate = -599.54594914 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 482.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21721 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.6494 -13.6494 -13.5703 -13.5703 -11.5557 -11.5557 -11.5314 -11.5314 -11.5308 -11.5308 -11.4267 -11.4267 -11.3947 -11.3947 -11.0501 -11.0501 -10.8776 -10.8776 -10.8766 -10.8766 -10.8610 -10.8610 -10.8315 -10.8315 -9.2459 -9.2459 -9.0498 -9.0498 -2.5634 -2.5634 -2.4534 -2.4534 -2.3790 -2.3790 -2.3443 -2.3443 -2.2064 -2.2064 -1.9586 -1.9586 -1.8103 -1.8103 -1.0326 -1.0326 -0.9934 -0.9934 -0.5816 -0.5816 -0.3969 -0.3969 -0.2731 -0.2731 0.1239 0.1239 0.1291 0.1291 0.3290 0.3290 0.4929 0.4929 0.6509 0.6509 0.6806 0.6806 0.8194 0.8194 0.9851 0.9851 1.0663 1.0663 1.0754 1.0754 1.2462 1.2462 1.3772 1.3772 1.4540 1.4540 1.4804 1.4804 1.6785 1.6785 1.7175 1.7175 1.7468 1.7468 1.8518 1.8518 2.0193 2.0193 2.0521 2.0521 2.1226 2.1226 2.2945 2.2945 2.3410 2.3410 2.5378 2.5378 3.1355 3.1355 3.3199 3.3199 3.7233 3.7233 4.7922 4.7922 5.0279 5.0279 5.2000 5.2000 5.2534 5.2534 5.4699 5.4699 5.4859 5.4859 6.0193 6.0193 6.0636 6.0636 8.2053 8.2053 9.7441 9.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3712 ( 21734 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.6221 -13.6221 -13.5658 -13.5658 -11.5696 -11.5696 -11.5535 -11.5535 -11.5086 -11.5086 -11.4397 -11.4397 -11.4329 -11.4329 -11.0290 -11.0290 -10.9122 -10.9122 -10.8828 -10.8828 -10.8623 -10.8623 -10.8537 -10.8537 -9.1798 -9.1798 -9.0472 -9.0472 -2.4394 -2.4394 -2.4068 -2.4068 -2.3839 -2.3839 -2.3260 -2.3260 -2.1895 -2.1895 -2.0163 -2.0163 -1.7021 -1.7021 -1.0093 -1.0093 -1.0036 -1.0036 -0.6436 -0.6436 -0.4646 -0.4646 -0.1124 -0.1124 -0.0770 -0.0770 0.1972 0.1972 0.2408 0.2408 0.3656 0.3656 0.5696 0.5696 0.7111 0.7111 0.8181 0.8181 1.0054 1.0054 1.1230 1.1230 1.2300 1.2300 1.3165 1.3165 1.3873 1.3873 1.4854 1.4854 1.5215 1.5215 1.6137 1.6137 1.6892 1.6892 1.7542 1.7542 1.8228 1.8228 1.9362 1.9362 2.0206 2.0206 2.1426 2.1426 2.1550 2.1550 2.2685 2.2685 2.4714 2.4714 3.1522 3.1522 3.2965 3.2965 3.7184 3.7184 4.9179 4.9179 4.9817 4.9817 5.2140 5.2140 5.3308 5.3308 5.4263 5.4263 5.5329 5.5329 6.0717 6.0717 6.0849 6.0849 8.7577 8.7577 9.9559 9.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7425 ( 21684 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.5810 -13.5810 -13.5742 -13.5742 -11.6007 -11.6007 -11.5754 -11.5754 -11.4938 -11.4938 -11.4724 -11.4724 -11.4209 -11.4209 -11.0152 -11.0152 -10.9274 -10.9274 -10.9073 -10.9073 -10.8733 -10.8733 -10.8636 -10.8636 -9.0816 -9.0816 -9.0804 -9.0804 -2.4440 -2.4440 -2.3639 -2.3639 -2.2789 -2.2789 -2.2739 -2.2739 -2.1854 -2.1854 -2.0124 -2.0124 -1.6238 -1.6238 -1.0292 -1.0292 -0.9574 -0.9574 -0.6815 -0.6815 -0.3589 -0.3589 -0.3493 -0.3493 -0.1756 -0.1756 0.2836 0.2836 0.2850 0.2850 0.3407 0.3407 0.4662 0.4662 0.6764 0.6764 0.7736 0.7736 1.0327 1.0327 1.1135 1.1135 1.1808 1.1808 1.3053 1.3053 1.3752 1.3752 1.4439 1.4439 1.6220 1.6220 1.6226 1.6226 1.7283 1.7283 1.7483 1.7483 1.8844 1.8844 1.9446 1.9446 1.9499 1.9499 2.0273 2.0273 2.1416 2.1416 2.2605 2.2605 2.5404 2.5404 3.0922 3.0922 3.2566 3.2566 3.6972 3.6972 4.9406 4.9406 5.0005 5.0005 5.2419 5.2419 5.3955 5.3955 5.4106 5.4106 5.5240 5.5240 6.1059 6.1059 6.1916 6.1916 9.4252 9.4252 9.7380 9.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3429-0.0868 ( 21715 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6306 -13.6306 -13.5847 -13.5847 -11.6539 -11.6539 -11.5372 -11.5372 -11.4617 -11.4617 -11.4257 -11.4257 -11.3904 -11.3904 -11.0337 -11.0337 -10.8807 -10.8807 -10.8742 -10.8742 -10.8583 -10.8583 -10.8297 -10.8297 -9.1877 -9.1877 -9.0868 -9.0868 -2.5394 -2.5394 -2.5119 -2.5119 -2.4383 -2.4383 -2.4108 -2.4108 -2.2115 -2.2115 -2.0501 -2.0501 -1.7818 -1.7818 -1.0243 -1.0243 -0.9555 -0.9555 -0.5413 -0.5413 -0.3095 -0.3095 -0.2124 -0.2124 0.0125 0.0125 0.1110 0.1110 0.3132 0.3132 0.5352 0.5352 0.6372 0.6372 0.7048 0.7048 0.8086 0.8086 1.0421 1.0421 1.1262 1.1262 1.1806 1.1806 1.2524 1.2524 1.3924 1.3924 1.4708 1.4708 1.5883 1.5883 1.6773 1.6773 1.7166 1.7166 1.8124 1.8124 1.8605 1.8605 2.0065 2.0065 2.0461 2.0461 2.1417 2.1417 2.2430 2.2430 2.3746 2.3746 2.4477 2.4477 3.1554 3.1554 3.3274 3.3274 3.7586 3.7586 4.7989 4.7989 4.8996 4.8996 4.9721 4.9721 5.0783 5.0783 5.3238 5.3238 5.4703 5.4703 5.9726 5.9726 6.1135 6.1135 8.7749 8.7749 9.8038 9.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3429 0.2844 ( 21713 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6185 -13.6185 -13.5653 -13.5653 -11.6253 -11.6253 -11.5501 -11.5501 -11.4896 -11.4896 -11.4410 -11.4410 -11.4303 -11.4303 -11.0164 -11.0164 -10.9080 -10.9080 -10.8795 -10.8795 -10.8618 -10.8618 -10.8513 -10.8513 -9.1670 -9.1670 -9.0368 -9.0368 -2.5378 -2.5378 -2.4395 -2.4395 -2.4138 -2.4138 -2.3618 -2.3618 -2.2208 -2.2208 -2.0379 -2.0379 -1.7314 -1.7314 -1.0316 -1.0316 -1.0034 -1.0034 -0.5919 -0.5919 -0.2942 -0.2942 -0.0756 -0.0756 -0.0018 -0.0018 0.1180 0.1180 0.2287 0.2287 0.4160 0.4160 0.6225 0.6225 0.7508 0.7508 0.8588 0.8588 1.0162 1.0162 1.0806 1.0806 1.2359 1.2359 1.3669 1.3669 1.4299 1.4299 1.4847 1.4847 1.5548 1.5548 1.6591 1.6591 1.7138 1.7138 1.8309 1.8309 1.8641 1.8641 1.9296 1.9296 1.9804 1.9804 2.1080 2.1080 2.1956 2.1956 2.2306 2.2306 2.4561 2.4561 3.1611 3.1611 3.3130 3.3130 3.7411 3.7411 4.7635 4.7635 4.9375 4.9375 5.0398 5.0398 5.1477 5.1477 5.3584 5.3584 5.4359 5.4359 5.9588 5.9588 6.0801 6.0801 8.9106 8.9106 9.7990 9.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3429-0.8293 ( 21697 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.5918 -13.5918 -13.5592 -13.5592 -11.6003 -11.6003 -11.5802 -11.5802 -11.5169 -11.5169 -11.4779 -11.4779 -11.4329 -11.4329 -10.9960 -10.9960 -10.9242 -10.9242 -10.9093 -10.9093 -10.8659 -10.8659 -10.8535 -10.8535 -9.1127 -9.1127 -9.0279 -9.0279 -2.5585 -2.5585 -2.4292 -2.4292 -2.3163 -2.3163 -2.2899 -2.2899 -2.1953 -2.1953 -2.0364 -2.0364 -1.6531 -1.6531 -1.0606 -1.0606 -0.9650 -0.9650 -0.5915 -0.5915 -0.2880 -0.2880 -0.1926 -0.1926 -0.0415 -0.0415 0.1254 0.1254 0.2262 0.2262 0.4051 0.4051 0.6227 0.6227 0.7231 0.7231 0.8362 0.8362 0.9074 0.9074 1.0395 1.0395 1.2347 1.2347 1.3201 1.3201 1.3978 1.3978 1.5286 1.5286 1.6011 1.6011 1.6578 1.6578 1.7656 1.7656 1.8137 1.8137 1.8687 1.8687 1.9405 1.9405 1.9707 1.9707 2.0906 2.0906 2.1289 2.1289 2.2436 2.2436 2.5346 2.5346 3.0848 3.0848 3.2899 3.2899 3.7057 3.7057 4.7811 4.7811 4.8822 4.8822 5.1393 5.1393 5.1807 5.1807 5.3391 5.3391 5.4655 5.4655 6.0119 6.0119 6.1289 6.1289 9.3342 9.3342 9.8720 9.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3429-0.4581 ( 21717 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6014 -13.6014 -13.5821 -13.5821 -11.6323 -11.6323 -11.5465 -11.5465 -11.4881 -11.4881 -11.4493 -11.4493 -11.4304 -11.4304 -11.0120 -11.0120 -10.9084 -10.9084 -10.8774 -10.8774 -10.8625 -10.8625 -10.8441 -10.8441 -9.1148 -9.1148 -9.0937 -9.0937 -2.5319 -2.5319 -2.4365 -2.4365 -2.4072 -2.4072 -2.3580 -2.3580 -2.2095 -2.2095 -2.0680 -2.0680 -1.6891 -1.6891 -1.0070 -1.0070 -0.9418 -0.9418 -0.5939 -0.5939 -0.3768 -0.3768 -0.1319 -0.1319 -0.0616 -0.0616 0.0450 0.0450 0.3004 0.3004 0.4420 0.4420 0.5925 0.5925 0.7590 0.7590 0.8591 0.8591 1.0248 1.0248 1.1086 1.1086 1.2541 1.2541 1.3543 1.3543 1.4063 1.4063 1.4682 1.4682 1.5770 1.5770 1.6165 1.6165 1.6899 1.6899 1.7627 1.7627 1.8443 1.8443 1.9444 1.9444 2.0300 2.0300 2.0958 2.0958 2.2257 2.2257 2.3040 2.3040 2.4966 2.4966 3.1570 3.1570 3.2999 3.2999 3.7233 3.7233 4.7849 4.7849 4.9177 4.9177 4.9950 4.9950 5.1721 5.1721 5.3377 5.3377 5.4839 5.4839 6.0471 6.0471 6.1074 6.1074 9.3038 9.3038 9.9391 9.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0806-0.0868 ( 21715 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6306 -13.6306 -13.5847 -13.5847 -11.6539 -11.6539 -11.5372 -11.5372 -11.4617 -11.4617 -11.4257 -11.4257 -11.3904 -11.3904 -11.0337 -11.0337 -10.8807 -10.8807 -10.8742 -10.8742 -10.8583 -10.8583 -10.8297 -10.8297 -9.1877 -9.1877 -9.0868 -9.0868 -2.5394 -2.5394 -2.5119 -2.5119 -2.4383 -2.4383 -2.4108 -2.4108 -2.2115 -2.2115 -2.0501 -2.0501 -1.7818 -1.7818 -1.0243 -1.0243 -0.9555 -0.9555 -0.5413 -0.5413 -0.3095 -0.3095 -0.2124 -0.2124 0.0125 0.0125 0.1110 0.1110 0.3132 0.3132 0.5352 0.5352 0.6372 0.6372 0.7048 0.7048 0.8086 0.8086 1.0421 1.0421 1.1262 1.1262 1.1806 1.1806 1.2524 1.2524 1.3924 1.3924 1.4707 1.4707 1.5883 1.5883 1.6773 1.6773 1.7166 1.7166 1.8124 1.8124 1.8605 1.8605 2.0065 2.0065 2.0461 2.0461 2.1417 2.1417 2.2430 2.2430 2.3746 2.3746 2.4477 2.4477 3.1554 3.1554 3.3274 3.3274 3.7586 3.7586 4.7989 4.7989 4.8996 4.8996 4.9721 4.9721 5.0783 5.0783 5.3238 5.3238 5.4703 5.4703 5.9726 5.9726 6.1135 6.1135 8.7749 8.7749 9.8038 9.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0806 0.2844 ( 21713 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6185 -13.6185 -13.5653 -13.5653 -11.6253 -11.6253 -11.5501 -11.5501 -11.4896 -11.4896 -11.4410 -11.4410 -11.4303 -11.4303 -11.0164 -11.0164 -10.9080 -10.9080 -10.8795 -10.8795 -10.8618 -10.8618 -10.8513 -10.8513 -9.1670 -9.1670 -9.0368 -9.0368 -2.5378 -2.5378 -2.4395 -2.4395 -2.4138 -2.4138 -2.3618 -2.3618 -2.2208 -2.2208 -2.0379 -2.0379 -1.7314 -1.7314 -1.0316 -1.0316 -1.0034 -1.0034 -0.5919 -0.5919 -0.2942 -0.2942 -0.0756 -0.0756 -0.0018 -0.0018 0.1180 0.1180 0.2287 0.2287 0.4160 0.4160 0.6225 0.6225 0.7508 0.7508 0.8588 0.8588 1.0162 1.0162 1.0806 1.0806 1.2359 1.2359 1.3669 1.3669 1.4299 1.4299 1.4847 1.4847 1.5548 1.5548 1.6591 1.6591 1.7138 1.7138 1.8309 1.8309 1.8641 1.8641 1.9296 1.9296 1.9804 1.9804 2.1080 2.1080 2.1956 2.1956 2.2306 2.2306 2.4561 2.4561 3.1611 3.1611 3.3130 3.3130 3.7411 3.7411 4.7635 4.7635 4.9375 4.9375 5.0398 5.0398 5.1477 5.1477 5.3584 5.3584 5.4359 5.4359 5.9588 5.9588 6.0801 6.0801 8.9106 8.9106 9.7990 9.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0806-0.8293 ( 21697 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.5918 -13.5918 -13.5592 -13.5592 -11.6003 -11.6003 -11.5802 -11.5802 -11.5169 -11.5169 -11.4779 -11.4779 -11.4329 -11.4329 -10.9960 -10.9960 -10.9242 -10.9242 -10.9093 -10.9093 -10.8659 -10.8659 -10.8535 -10.8535 -9.1127 -9.1127 -9.0279 -9.0279 -2.5585 -2.5585 -2.4292 -2.4292 -2.3163 -2.3163 -2.2899 -2.2899 -2.1953 -2.1953 -2.0364 -2.0364 -1.6531 -1.6531 -1.0606 -1.0606 -0.9650 -0.9650 -0.5915 -0.5915 -0.2880 -0.2880 -0.1926 -0.1926 -0.0415 -0.0415 0.1254 0.1254 0.2262 0.2262 0.4051 0.4051 0.6227 0.6227 0.7231 0.7231 0.8362 0.8362 0.9074 0.9074 1.0395 1.0395 1.2347 1.2347 1.3201 1.3201 1.3978 1.3978 1.5286 1.5286 1.6011 1.6011 1.6578 1.6578 1.7656 1.7656 1.8137 1.8137 1.8687 1.8687 1.9405 1.9405 1.9707 1.9707 2.0906 2.0906 2.1289 2.1289 2.2436 2.2436 2.5346 2.5346 3.0848 3.0848 3.2899 3.2899 3.7057 3.7057 4.7811 4.7811 4.8822 4.8822 5.1393 5.1393 5.1807 5.1807 5.3391 5.3391 5.4655 5.4655 6.0119 6.0119 6.1289 6.1289 9.3342 9.3342 9.8720 9.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0806-0.4581 ( 21717 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6014 -13.6014 -13.5821 -13.5821 -11.6323 -11.6323 -11.5465 -11.5465 -11.4881 -11.4881 -11.4493 -11.4493 -11.4304 -11.4304 -11.0120 -11.0120 -10.9084 -10.9084 -10.8774 -10.8774 -10.8625 -10.8625 -10.8441 -10.8441 -9.1148 -9.1148 -9.0937 -9.0937 -2.5319 -2.5319 -2.4365 -2.4365 -2.4072 -2.4072 -2.3580 -2.3580 -2.2095 -2.2095 -2.0680 -2.0680 -1.6891 -1.6891 -1.0070 -1.0070 -0.9417 -0.9417 -0.5939 -0.5939 -0.3768 -0.3768 -0.1319 -0.1319 -0.0616 -0.0616 0.0450 0.0450 0.3004 0.3004 0.4420 0.4420 0.5925 0.5925 0.7590 0.7590 0.8591 0.8591 1.0248 1.0248 1.1086 1.1086 1.2541 1.2541 1.3543 1.3543 1.4063 1.4063 1.4682 1.4682 1.5770 1.5770 1.6165 1.6165 1.6899 1.6899 1.7627 1.7627 1.8443 1.8443 1.9444 1.9444 2.0300 2.0300 2.0957 2.0957 2.2257 2.2257 2.3040 2.3040 2.4966 2.4966 3.1570 3.1570 3.2999 3.2999 3.7233 3.7233 4.7849 4.7849 4.9177 4.9177 4.9950 4.9950 5.1721 5.1721 5.3377 5.3377 5.4839 5.4839 6.0471 6.0471 6.1074 6.1074 9.3038 9.3038 9.9391 9.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623-0.1737 ( 21754 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.6199 -13.6199 -13.5907 -13.5907 -11.6098 -11.6098 -11.6035 -11.6035 -11.4967 -11.4967 -11.4449 -11.4449 -11.3738 -11.3738 -11.0132 -11.0132 -10.8775 -10.8775 -10.8633 -10.8633 -10.8495 -10.8495 -10.8183 -10.8183 -9.1579 -9.1579 -9.0998 -9.0998 -2.5510 -2.5510 -2.5143 -2.5143 -2.4972 -2.4972 -2.4288 -2.4288 -2.3088 -2.3088 -2.0978 -2.0978 -1.7459 -1.7459 -0.9798 -0.9798 -0.9546 -0.9546 -0.4887 -0.4887 -0.2321 -0.2321 -0.1778 -0.1778 0.0146 0.0146 0.0740 0.0740 0.2708 0.2708 0.5407 0.5407 0.6280 0.6280 0.7857 0.7857 0.8543 0.8543 0.9209 0.9209 1.0201 1.0201 1.1738 1.1738 1.2233 1.2233 1.2740 1.2740 1.5478 1.5478 1.5892 1.5892 1.6782 1.6782 1.7798 1.7798 1.8456 1.8456 1.9259 1.9259 1.9939 1.9939 2.1539 2.1539 2.3184 2.3184 2.3596 2.3596 2.4803 2.4803 2.5085 2.5085 3.1632 3.1632 3.3705 3.3705 3.7713 3.7713 4.6673 4.6673 4.8226 4.8226 4.8861 4.8861 5.0041 5.0041 5.0546 5.0546 5.1609 5.1609 6.0915 6.0915 6.1334 6.1334 9.0213 9.0213 9.8286 9.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623 0.1976 ( 21739 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.6162 -13.6162 -13.5641 -13.5641 -11.5835 -11.5835 -11.5793 -11.5793 -11.5208 -11.5208 -11.4725 -11.4725 -11.4183 -11.4183 -11.0101 -11.0101 -10.8986 -10.8986 -10.8820 -10.8820 -10.8657 -10.8657 -10.8340 -10.8340 -9.1452 -9.1452 -9.0313 -9.0313 -2.5504 -2.5504 -2.4863 -2.4863 -2.4495 -2.4495 -2.4175 -2.4175 -2.2512 -2.2512 -2.1212 -2.1212 -1.7242 -1.7242 -1.0615 -1.0615 -1.0382 -1.0382 -0.4223 -0.4223 -0.2525 -0.2525 -0.0415 -0.0415 0.0917 0.0917 0.1414 0.1414 0.3265 0.3265 0.5211 0.5211 0.5982 0.5982 0.6908 0.6908 0.7856 0.7856 0.8989 0.8989 1.0322 1.0322 1.1814 1.1814 1.2374 1.2374 1.3972 1.3972 1.4732 1.4732 1.5923 1.5923 1.7537 1.7537 1.7861 1.7861 1.8471 1.8471 1.9156 1.9156 2.0333 2.0333 2.0863 2.0863 2.1705 2.1705 2.2717 2.2717 2.3449 2.3449 2.5249 2.5249 3.2505 3.2505 3.3008 3.3008 3.7610 3.7610 4.6724 4.6724 4.7650 4.7650 4.9746 4.9746 5.0151 5.0151 5.0717 5.0717 5.2230 5.2230 5.9925 5.9925 6.0159 6.0159 8.8084 8.8084 9.7815 9.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623-0.9161 ( 21693 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.5956 -13.5956 -13.5518 -13.5518 -11.5958 -11.5958 -11.5713 -11.5713 -11.5220 -11.5220 -11.4936 -11.4936 -11.4616 -11.4616 -10.9794 -10.9794 -10.9214 -10.9214 -10.9144 -10.9144 -10.8689 -10.8689 -10.8410 -10.8410 -9.1042 -9.1042 -9.0073 -9.0073 -2.5684 -2.5684 -2.4799 -2.4799 -2.4352 -2.4352 -2.3174 -2.3174 -2.2130 -2.2130 -2.0696 -2.0696 -1.6572 -1.6572 -1.0812 -1.0812 -1.0607 -1.0607 -0.4040 -0.4040 -0.1886 -0.1886 -0.0787 -0.0787 0.0040 0.0040 0.1022 0.1022 0.2720 0.2720 0.4478 0.4478 0.5589 0.5589 0.7315 0.7315 0.8062 0.8062 0.8665 0.8665 1.0029 1.0029 1.0978 1.0978 1.3101 1.3101 1.4769 1.4769 1.4931 1.4931 1.6828 1.6828 1.7435 1.7435 1.8050 1.8050 1.8550 1.8550 1.9190 1.9190 1.9523 1.9523 2.0352 2.0352 2.1212 2.1212 2.2302 2.2302 2.3101 2.3101 2.5447 2.5447 3.2047 3.2047 3.2741 3.2741 3.7257 3.7257 4.7098 4.7098 4.7629 4.7629 5.0025 5.0025 5.0396 5.0396 5.1139 5.1139 5.2399 5.2399 6.0131 6.0131 6.0390 6.0390 9.0120 9.0120 9.8873 9.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623-0.5449 ( 21732 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.5950 -13.5950 -13.5836 -13.5836 -11.6042 -11.6042 -11.5868 -11.5868 -11.4955 -11.4955 -11.4941 -11.4941 -11.4256 -11.4256 -10.9840 -10.9840 -10.9010 -10.9010 -10.8698 -10.8698 -10.8607 -10.8607 -10.8349 -10.8349 -9.1116 -9.1116 -9.0787 -9.0787 -2.5600 -2.5600 -2.4677 -2.4677 -2.4413 -2.4413 -2.3886 -2.3886 -2.3148 -2.3148 -2.0670 -2.0670 -1.6564 -1.6564 -0.9878 -0.9878 -0.9547 -0.9547 -0.5068 -0.5068 -0.3142 -0.3142 -0.1626 -0.1626 -0.0061 -0.0061 0.0924 0.0924 0.1998 0.1998 0.4208 0.4208 0.5328 0.5328 0.8165 0.8165 0.9125 0.9125 0.9703 0.9703 1.0704 1.0704 1.1903 1.1903 1.3239 1.3239 1.3762 1.3762 1.5199 1.5199 1.6024 1.6024 1.6643 1.6643 1.7413 1.7413 1.8035 1.8035 1.9173 1.9173 1.9633 1.9633 2.0877 2.0877 2.2085 2.2085 2.3126 2.3126 2.3679 2.3679 2.5922 2.5922 3.2150 3.2150 3.2898 3.2898 3.7187 3.7187 4.6726 4.6726 4.7963 4.7963 4.9864 4.9864 5.0747 5.0747 5.1070 5.1070 5.1330 5.1330 6.0883 6.0883 6.1744 6.1744 9.5101 9.5101 9.8669 9.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4236 0.0000 ( 21742 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7544 -38.7544 -38.7349 -38.7349 -13.6163 -13.6163 -13.5940 -13.5940 -11.6843 -11.6843 -11.5134 -11.5134 -11.5063 -11.5063 -11.4419 -11.4419 -11.3751 -11.3751 -11.0060 -11.0060 -10.8761 -10.8761 -10.8654 -10.8654 -10.8574 -10.8574 -10.8251 -10.8251 -9.1524 -9.1524 -9.1053 -9.1053 -2.5555 -2.5555 -2.5217 -2.5217 -2.4816 -2.4816 -2.4414 -2.4414 -2.3168 -2.3168 -2.0742 -2.0742 -1.7606 -1.7606 -0.9958 -0.9958 -0.9370 -0.9370 -0.4958 -0.4958 -0.1937 -0.1937 -0.1208 -0.1208 0.0087 0.0087 0.0832 0.0832 0.0914 0.0914 0.4942 0.4942 0.5897 0.5897 0.8369 0.8369 0.9514 0.9514 1.0374 1.0374 1.1236 1.1236 1.1954 1.1954 1.2418 1.2418 1.2997 1.2997 1.5140 1.5140 1.5947 1.5947 1.6930 1.6930 1.7504 1.7504 1.8557 1.8557 1.8869 1.8869 2.0206 2.0206 2.0958 2.0958 2.2596 2.2596 2.3050 2.3050 2.3986 2.3986 2.4381 2.4381 3.1747 3.1747 3.3472 3.3472 3.7626 3.7626 4.6965 4.6965 4.8803 4.8803 4.9243 4.9243 5.0359 5.0359 5.0692 5.0692 5.1418 5.1418 6.0484 6.0484 6.1131 6.1131 9.2745 9.2745 9.9504 9.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4236 0.3712 ( 21723 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6036 -13.6036 -13.5758 -13.5758 -11.6472 -11.6472 -11.5287 -11.5287 -11.5160 -11.5160 -11.4716 -11.4716 -11.4219 -11.4219 -10.9968 -10.9968 -10.9022 -10.9022 -10.8747 -10.8747 -10.8612 -10.8612 -10.8401 -10.8401 -9.1160 -9.1160 -9.0683 -9.0683 -2.5431 -2.5431 -2.5123 -2.5123 -2.4250 -2.4250 -2.4068 -2.4068 -2.2736 -2.2736 -2.1090 -2.1090 -1.7026 -1.7026 -1.0379 -1.0379 -0.9582 -0.9582 -0.4623 -0.4623 -0.2764 -0.2764 -0.1089 -0.1089 0.0434 0.0434 0.1176 0.1176 0.2517 0.2517 0.5175 0.5175 0.6168 0.6168 0.7231 0.7231 0.8218 0.8218 0.9423 0.9423 1.0511 1.0511 1.1595 1.1595 1.3409 1.3409 1.4574 1.4574 1.4898 1.4898 1.6146 1.6146 1.7101 1.7101 1.7434 1.7434 1.8231 1.8231 1.8715 1.8715 1.9423 1.9423 2.0884 2.0884 2.1839 2.1839 2.2660 2.2660 2.3303 2.3303 2.5119 2.5119 3.2317 3.2317 3.2682 3.2682 3.7313 3.7313 4.6912 4.6912 4.8258 4.8258 5.0003 5.0003 5.0299 5.0299 5.1244 5.1244 5.1948 5.1948 5.9750 5.9750 6.1122 6.1122 9.2615 9.2615 10.0437 10.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4236-0.7425 ( 21682 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.5902 -13.5902 -13.5573 -13.5573 -11.5947 -11.5947 -11.5614 -11.5614 -11.5566 -11.5566 -11.4834 -11.4834 -11.4470 -11.4470 -10.9813 -10.9813 -10.9239 -10.9239 -10.9153 -10.9153 -10.8639 -10.8639 -10.8408 -10.8408 -9.0811 -9.0811 -9.0322 -9.0322 -2.5546 -2.5546 -2.5290 -2.5290 -2.3883 -2.3883 -2.3339 -2.3339 -2.2025 -2.2025 -2.0954 -2.0954 -1.6628 -1.6628 -1.0672 -1.0672 -1.0360 -1.0360 -0.4237 -0.4237 -0.1934 -0.1934 -0.0935 -0.0935 0.0305 0.0305 0.1198 0.1198 0.3513 0.3513 0.5184 0.5184 0.6101 0.6101 0.7072 0.7072 0.7490 0.7490 0.8777 0.8777 0.9462 0.9462 1.1048 1.1048 1.1937 1.1937 1.3960 1.3960 1.5776 1.5776 1.6516 1.6516 1.7382 1.7382 1.8038 1.8038 1.8343 1.8343 1.8980 1.8980 2.0014 2.0014 2.0815 2.0815 2.1506 2.1506 2.1943 2.1943 2.2974 2.2974 2.5452 2.5452 3.1638 3.1638 3.2657 3.2657 3.7110 3.7110 4.7112 4.7112 4.7910 4.7910 4.9984 4.9984 5.0534 5.0534 5.1511 5.1511 5.2444 5.2444 5.9759 5.9759 6.0558 6.0558 9.0979 9.0979 9.9104 9.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4236-0.3712 ( 21723 PWs) bands (ev): -82.5224 -82.5224 -50.9177 -50.9177 -38.7543 -38.7543 -38.7349 -38.7349 -13.6036 -13.6036 -13.5758 -13.5758 -11.6472 -11.6472 -11.5287 -11.5287 -11.5160 -11.5160 -11.4716 -11.4716 -11.4219 -11.4219 -10.9968 -10.9968 -10.9022 -10.9022 -10.8747 -10.8747 -10.8612 -10.8612 -10.8401 -10.8401 -9.1160 -9.1160 -9.0683 -9.0683 -2.5431 -2.5431 -2.5123 -2.5123 -2.4250 -2.4250 -2.4068 -2.4068 -2.2736 -2.2736 -2.1090 -2.1090 -1.7026 -1.7026 -1.0379 -1.0379 -0.9582 -0.9582 -0.4623 -0.4623 -0.2764 -0.2764 -0.1089 -0.1089 0.0434 0.0434 0.1176 0.1176 0.2517 0.2517 0.5175 0.5175 0.6168 0.6168 0.7231 0.7231 0.8218 0.8218 0.9423 0.9423 1.0511 1.0511 1.1595 1.1595 1.3409 1.3409 1.4574 1.4574 1.4898 1.4898 1.6146 1.6146 1.7101 1.7101 1.7434 1.7434 1.8231 1.8231 1.8715 1.8715 1.9423 1.9423 2.0884 2.0884 2.1839 2.1839 2.2660 2.2660 2.3303 2.3303 2.5119 2.5119 3.2317 3.2317 3.2682 3.2682 3.7313 3.7313 4.6912 4.6912 4.8258 4.8258 5.0003 5.0003 5.0299 5.0299 5.1244 5.1244 5.1948 5.1948 5.9749 5.9749 6.1122 6.1122 9.2615 9.2615 10.0437 10.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5281 ev ! total energy = -599.54594914 Ry Harris-Foulkes estimate = -599.54594914 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.66636635 Ry hartree contribution = 160.97796403 Ry xc contribution = -154.77581595 Ry ewald contribution = -359.08173083 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 12 iterations Writing output data file OsxSeBr6x2.save init_run : 10.72s CPU 10.91s WALL ( 1 calls) electrons : 466.37s CPU 468.83s WALL ( 1 calls) Called by init_run: wfcinit : 9.96s CPU 10.06s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 400.60s CPU 402.66s WALL ( 13 calls) sum_band : 64.12s CPU 64.47s WALL ( 13 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.22s CPU 0.23s WALL ( 13 calls) newd : 1.01s CPU 1.04s WALL ( 13 calls) mix_rho : 0.24s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.37s WALL ( 513 calls) cegterg : 397.44s CPU 399.32s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 247 calls) addusdens : 1.00s CPU 1.01s WALL ( 13 calls) Called by *egterg: h_psi : 286.94s CPU 288.60s WALL ( 949 calls) s_psi : 4.60s CPU 4.60s WALL ( 949 calls) g_psi : 0.18s CPU 0.19s WALL ( 683 calls) cdiaghg : 81.93s CPU 82.15s WALL ( 911 calls) cegterg:over : 13.68s CPU 13.72s WALL ( 683 calls) cegterg:upda : 7.19s CPU 7.23s WALL ( 683 calls) cegterg:last : 3.42s CPU 3.44s WALL ( 247 calls) cdiaghg:chol : 2.94s CPU 2.95s WALL ( 911 calls) cdiaghg:inve : 2.32s CPU 2.38s WALL ( 911 calls) cdiaghg:para : 6.79s CPU 6.86s WALL ( 1822 calls) Called by h_psi: h_psi:vloc : 273.14s CPU 274.74s WALL ( 949 calls) h_psi:vnl : 13.49s CPU 13.52s WALL ( 949 calls) add_vuspsi : 4.89s CPU 4.89s WALL ( 949 calls) General routines calbec : 11.94s CPU 12.01s WALL ( 1196 calls) fft : 0.80s CPU 0.87s WALL ( 397 calls) ffts : 0.21s CPU 0.19s WALL ( 104 calls) fftw : 326.29s CPU 328.21s WALL ( 394860 calls) interpolate : 0.38s CPU 0.40s WALL ( 104 calls) Parallel routines fft_scatter : 283.62s CPU 285.27s WALL ( 395361 calls) PWSCF : 8m24.80s CPU 8m30.56s WALL This run was terminated on: 1:59: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=