Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:56:57 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 48 29 8 2654 1276 189 Max 49 30 9 2660 1300 194 Sum 3459 2119 599 191421 92761 13815 bravais-lattice index = 14 lattice parameter (alat) = 11.9715 a.u. unit-cell volume = 1943.0868 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 11.971532 celldm(2)= 1.000000 celldm(3)= 1.322007 celldm(4)= 0.329534 celldm(5)= 0.329534 celldm(6)= 0.355044 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.355044 0.934849 0.000000 ) a(3) = ( 0.435647 0.300554 1.211438 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.379788 -0.265387 ) b(2) = ( 0.000000 1.069691 -0.265387 ) b(3) = ( 0.000000 0.000000 0.825465 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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. # 3 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. # 4 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Ba 10.00 137.32700 Ba( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2751550), wk = 0.0416667 k( 3) = ( 0.0000000 0.2674227 -0.0663467), wk = 0.0416667 k( 4) = ( 0.0000000 0.2674227 0.2088083), wk = 0.0416667 k( 5) = ( 0.0000000 0.2674227 -0.3415017), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5348455 0.1326935), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5348455 0.4078485), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0949470 -0.0663467), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0949470 0.2088083), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0949470 -0.3415017), wk = 0.0416667 k( 11) = ( 0.2500000 0.1724758 -0.1326935), wk = 0.0416667 k( 12) = ( 0.2500000 0.1724758 0.1424615), wk = 0.0416667 k( 13) = ( 0.2500000 0.1724758 -0.4078485), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6297924 0.0663467), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6297924 0.3415017), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6297924 -0.2088083), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3623697 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3623697 0.2751550), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3623697 -0.2751550), wk = 0.0416667 k( 20) = ( -0.5000000 0.1898939 0.1326935), wk = 0.0208333 k( 21) = ( -0.5000000 0.1898939 0.4078485), wk = 0.0416667 k( 22) = ( -0.5000000 0.4573167 0.0663467), wk = 0.0416667 k( 23) = ( -0.5000000 0.4573167 0.3415017), wk = 0.0416667 k( 24) = ( -0.5000000 0.4573167 -0.2088083), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3449516 0.2653870), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3449516 0.5405420), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 191421 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 92761 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 326, 96) NL pseudopotentials 0.49 Mb ( 163, 198) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2659) G-vector shells 0.02 Mb ( 2540) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 326, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.58 Mb ( 198, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.96574, renormalised to 80.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 19.7 secs total energy = -384.41343726 Ry Harris-Foulkes estimate = -385.59312004 Ry estimated scf accuracy < 1.69140072 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -384.78270950 Ry Harris-Foulkes estimate = -385.62823147 Ry estimated scf accuracy < 1.72887802 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.5 secs total energy = -385.09918950 Ry Harris-Foulkes estimate = -385.10699482 Ry estimated scf accuracy < 0.02425183 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 7.0 total cpu time spent up to now is 55.6 secs total energy = -385.16276643 Ry Harris-Foulkes estimate = -385.17199854 Ry estimated scf accuracy < 0.02845069 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 1.7 total cpu time spent up to now is 62.5 secs total energy = -385.16050396 Ry Harris-Foulkes estimate = -385.16383945 Ry estimated scf accuracy < 0.00918339 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.0 total cpu time spent up to now is 71.5 secs total energy = -385.16408827 Ry Harris-Foulkes estimate = -385.16423715 Ry estimated scf accuracy < 0.00043022 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-07, avg # of iterations = 4.5 total cpu time spent up to now is 81.0 secs total energy = -385.16412826 Ry Harris-Foulkes estimate = -385.16414822 Ry estimated scf accuracy < 0.00005269 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 91.9 secs total energy = -385.16415509 Ry Harris-Foulkes estimate = -385.16416061 Ry estimated scf accuracy < 0.00001499 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 99.0 secs total energy = -385.16415458 Ry Harris-Foulkes estimate = -385.16415603 Ry estimated scf accuracy < 0.00000230 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 110.2 secs total energy = -385.16415706 Ry Harris-Foulkes estimate = -385.16415862 Ry estimated scf accuracy < 0.00000528 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.0 secs total energy = -385.16415641 Ry Harris-Foulkes estimate = -385.16415723 Ry estimated scf accuracy < 0.00000192 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 127.2 secs total energy = -385.16415714 Ry Harris-Foulkes estimate = -385.16415715 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.9 total cpu time spent up to now is 134.9 secs total energy = -385.16415712 Ry Harris-Foulkes estimate = -385.16415714 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11633 PWs) bands (ev): -22.6397 -22.6397 -22.6098 -22.6098 -17.3131 -17.3131 -17.3112 -17.3112 -17.2532 -17.2532 -17.2039 -17.2039 -9.8198 -9.8198 -9.7307 -9.7307 -9.7285 -9.7285 -9.6323 -9.6323 -9.1877 -9.1877 -9.1625 -9.1625 -7.3498 -7.3498 -7.2596 -7.2596 -7.2506 -7.2506 -7.1617 -7.1617 -5.0685 -5.0685 -5.0072 -5.0072 -4.8997 -4.8997 -4.8688 -4.8688 -2.1663 -2.1663 -1.6244 -1.6244 -1.4998 -1.4998 -1.4210 -1.4210 0.0871 0.0871 0.3436 0.3436 0.5425 0.5425 1.0238 1.0238 1.5570 1.5570 1.5888 1.5888 1.6369 1.6369 1.9131 1.9131 2.0311 2.0311 2.1207 2.1207 2.1476 2.1476 2.3807 2.3807 2.5203 2.5203 2.6858 2.6858 2.8814 2.8814 3.0476 3.0476 7.3798 7.3798 8.8845 8.8845 8.9545 8.9545 8.9842 8.9842 9.4852 9.4852 9.5323 9.5323 9.6201 9.6201 9.8267 9.8267 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 0.0000 0.0000 0.0000 0.0000 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 0.2752 ( 11597 PWs) bands (ev): -22.6322 -22.6322 -22.6173 -22.6173 -17.3268 -17.3268 -17.3246 -17.3246 -17.2253 -17.2253 -17.2039 -17.2039 -9.8255 -9.8255 -9.8018 -9.8018 -9.6433 -9.6433 -9.6142 -9.6142 -9.1945 -9.1945 -9.1794 -9.1794 -7.3270 -7.3270 -7.2788 -7.2788 -7.2348 -7.2348 -7.1980 -7.1980 -5.0629 -5.0629 -5.0355 -5.0355 -4.8920 -4.8920 -4.8737 -4.8737 -1.9555 -1.9555 -1.6404 -1.6404 -1.5372 -1.5372 -1.5354 -1.5354 0.2077 0.2077 0.3094 0.3094 0.5866 0.5866 0.8675 0.8675 1.5926 1.5926 1.6357 1.6357 1.7543 1.7543 1.9535 1.9535 2.0317 2.0317 2.0853 2.0853 2.1479 2.1479 2.4110 2.4110 2.4698 2.4698 2.6434 2.6434 2.7003 2.7003 2.9053 2.9053 8.0923 8.0923 8.7660 8.7660 8.8802 8.8802 9.0683 9.0683 9.2230 9.2230 9.5036 9.5036 9.5612 9.5612 9.6590 9.6590 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 0.0000 0.0000 0.0000 0.0000 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 0.2674-0.0663 ( 11602 PWs) bands (ev): -22.6390 -22.6390 -22.6100 -22.6100 -17.3293 -17.3293 -17.2949 -17.2949 -17.2461 -17.2461 -17.2110 -17.2110 -9.8716 -9.8716 -9.7871 -9.7871 -9.7107 -9.7107 -9.6408 -9.6408 -9.1956 -9.1956 -9.1054 -9.1054 -7.3454 -7.3454 -7.2551 -7.2551 -7.2079 -7.2079 -7.1511 -7.1511 -5.0274 -5.0274 -4.9798 -4.9798 -4.9034 -4.9034 -4.8568 -4.8568 -2.0935 -2.0935 -1.6486 -1.6486 -1.5689 -1.5689 -1.3292 -1.3292 0.0273 0.0273 0.3941 0.3941 0.5728 0.5728 0.9334 0.9334 1.4170 1.4170 1.5809 1.5809 1.6753 1.6753 1.9102 1.9102 2.0152 2.0152 2.1504 2.1504 2.2520 2.2520 2.3260 2.3260 2.4838 2.4838 2.6349 2.6349 2.7404 2.7404 2.9254 2.9254 8.0273 8.0273 8.5940 8.5940 8.9537 8.9537 9.0068 9.0068 9.1361 9.1361 9.4114 9.4114 9.5956 9.5956 9.7430 9.7430 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 0.0000 0.0000 0.0000 0.0000 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 0.2674 0.2088 ( 11608 PWs) bands (ev): -22.6321 -22.6321 -22.6170 -22.6170 -17.3332 -17.3332 -17.3176 -17.3176 -17.2231 -17.2231 -17.2065 -17.2065 -9.8570 -9.8570 -9.7790 -9.7790 -9.7277 -9.7277 -9.6464 -9.6464 -9.1964 -9.1964 -9.1078 -9.1078 -7.3090 -7.3090 -7.2699 -7.2699 -7.2094 -7.2094 -7.1811 -7.1811 -5.0332 -5.0332 -4.9934 -4.9934 -4.8863 -4.8863 -4.8560 -4.8560 -1.9321 -1.9321 -1.6523 -1.6523 -1.5867 -1.5867 -1.4570 -1.4570 0.1252 0.1252 0.3184 0.3184 0.6438 0.6438 0.8448 0.8448 1.4811 1.4811 1.6384 1.6384 1.7406 1.7406 1.9182 1.9182 1.9686 1.9686 2.0973 2.0973 2.1910 2.1910 2.3856 2.3856 2.4471 2.4471 2.5528 2.5528 2.6794 2.6794 2.8796 2.8796 8.3734 8.3734 8.7548 8.7548 8.8252 8.8252 9.0847 9.0847 9.1447 9.1447 9.3501 9.3501 9.4081 9.4081 9.6176 9.6176 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 0.0000 0.0000 0.0000 0.0000 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 0.2674-0.3415 ( 11620 PWs) bands (ev): -22.6315 -22.6315 -22.6175 -22.6175 -17.3336 -17.3336 -17.3177 -17.3177 -17.2219 -17.2219 -17.2074 -17.2074 -9.8920 -9.8920 -9.7910 -9.7910 -9.6860 -9.6860 -9.6194 -9.6194 -9.2092 -9.2092 -9.1118 -9.1118 -7.3276 -7.3276 -7.2632 -7.2632 -7.2148 -7.2148 -7.1705 -7.1705 -5.0202 -5.0202 -5.0155 -5.0155 -4.8911 -4.8911 -4.8541 -4.8541 -1.8735 -1.8735 -1.6557 -1.6557 -1.5905 -1.5905 -1.4823 -1.4823 0.1616 0.1616 0.3035 0.3035 0.6196 0.6196 0.8415 0.8415 1.5337 1.5337 1.6266 1.6266 1.6604 1.6604 1.8894 1.8894 2.0214 2.0214 2.1044 2.1044 2.2231 2.2231 2.3124 2.3124 2.4554 2.4554 2.5587 2.5587 2.7198 2.7198 2.8549 2.8549 8.5643 8.5643 8.6736 8.6736 8.9275 8.9275 9.0459 9.0459 9.2116 9.2116 9.3423 9.3423 9.5970 9.5971 9.6611 9.6612 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5348 0.1327 ( 11584 PWs) bands (ev): -22.6384 -22.6384 -22.6101 -22.6101 -17.3364 -17.3364 -17.2877 -17.2877 -17.2319 -17.2319 -17.2252 -17.2252 -9.9137 -9.9137 -9.8214 -9.8214 -9.7348 -9.7348 -9.6356 -9.6356 -9.1559 -9.1559 -9.0993 -9.0993 -7.3392 -7.3392 -7.2209 -7.2209 -7.2110 -7.2110 -7.1273 -7.1273 -5.0043 -5.0043 -4.9407 -4.9407 -4.8953 -4.8953 -4.8482 -4.8482 -1.9990 -1.9990 -1.6843 -1.6843 -1.6019 -1.6019 -1.2710 -1.2710 -0.0334 -0.0334 0.4244 0.4244 0.6212 0.6212 0.8212 0.8212 1.3678 1.3678 1.5561 1.5561 1.7320 1.7320 1.7948 1.7948 2.0153 2.0153 2.0947 2.0947 2.2172 2.2172 2.3182 2.3182 2.5381 2.5381 2.6194 2.6194 2.7553 2.7553 2.7642 2.7642 8.3729 8.3729 8.5609 8.5609 8.8880 8.8880 9.1833 9.1833 9.2721 9.2721 9.3597 9.3597 9.4879 9.4879 9.5823 9.5823 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5348 0.4078 ( 11612 PWs) bands (ev): -22.6314 -22.6314 -22.6172 -22.6172 -17.3366 -17.3366 -17.3141 -17.3141 -17.2179 -17.2179 -17.2118 -17.2118 -9.9001 -9.9001 -9.8004 -9.8004 -9.7468 -9.7468 -9.6643 -9.6643 -9.1540 -9.1540 -9.1000 -9.1000 -7.3066 -7.3066 -7.2490 -7.2490 -7.1998 -7.1998 -7.1506 -7.1506 -5.0032 -5.0032 -4.9648 -4.9648 -4.8717 -4.8717 -4.8463 -4.8463 -1.8252 -1.8252 -1.6838 -1.6838 -1.6132 -1.6132 -1.4340 -1.4340 0.0832 0.0832 0.2951 0.2951 0.6746 0.6746 0.8218 0.8218 1.4407 1.4407 1.5724 1.5724 1.7270 1.7270 1.8090 1.8090 1.9724 1.9724 2.0843 2.0843 2.2377 2.2377 2.3575 2.3575 2.4174 2.4174 2.5845 2.5845 2.6547 2.6547 2.7680 2.7680 8.4964 8.4964 8.7437 8.7437 8.8604 8.8604 9.0249 9.0249 9.1531 9.1531 9.2562 9.2562 9.6027 9.6027 9.7295 9.7295 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0949-0.0663 ( 11602 PWs) bands (ev): -22.6390 -22.6390 -22.6100 -22.6100 -17.3293 -17.3293 -17.2949 -17.2949 -17.2461 -17.2461 -17.2110 -17.2110 -9.8716 -9.8716 -9.7871 -9.7871 -9.7108 -9.7108 -9.6408 -9.6408 -9.1956 -9.1956 -9.1054 -9.1054 -7.3454 -7.3454 -7.2551 -7.2551 -7.2079 -7.2079 -7.1511 -7.1511 -5.0274 -5.0274 -4.9798 -4.9798 -4.9034 -4.9034 -4.8568 -4.8568 -2.0935 -2.0935 -1.6486 -1.6486 -1.5689 -1.5689 -1.3292 -1.3292 0.0273 0.0273 0.3941 0.3941 0.5728 0.5728 0.9334 0.9334 1.4170 1.4170 1.5809 1.5809 1.6753 1.6753 1.9102 1.9102 2.0152 2.0152 2.1504 2.1504 2.2520 2.2520 2.3260 2.3260 2.4838 2.4838 2.6349 2.6349 2.7404 2.7404 2.9254 2.9254 8.0273 8.0273 8.5940 8.5940 8.9537 8.9537 9.0068 9.0068 9.1361 9.1361 9.4114 9.4114 9.5956 9.5956 9.7430 9.7430 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0949 0.2088 ( 11608 PWs) bands (ev): -22.6321 -22.6321 -22.6170 -22.6170 -17.3332 -17.3332 -17.3176 -17.3176 -17.2231 -17.2231 -17.2065 -17.2065 -9.8570 -9.8570 -9.7790 -9.7790 -9.7277 -9.7277 -9.6464 -9.6464 -9.1964 -9.1964 -9.1078 -9.1078 -7.3090 -7.3090 -7.2699 -7.2699 -7.2094 -7.2094 -7.1811 -7.1811 -5.0332 -5.0332 -4.9934 -4.9934 -4.8863 -4.8863 -4.8560 -4.8560 -1.9321 -1.9321 -1.6523 -1.6523 -1.5868 -1.5868 -1.4570 -1.4570 0.1252 0.1252 0.3184 0.3184 0.6437 0.6437 0.8448 0.8448 1.4811 1.4811 1.6384 1.6384 1.7406 1.7406 1.9182 1.9182 1.9686 1.9686 2.0973 2.0973 2.1910 2.1910 2.3856 2.3856 2.4471 2.4471 2.5528 2.5528 2.6794 2.6794 2.8796 2.8796 8.3734 8.3734 8.7548 8.7548 8.8252 8.8252 9.0847 9.0847 9.1447 9.1447 9.3501 9.3501 9.4081 9.4081 9.6176 9.6176 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0949-0.3415 ( 11620 PWs) bands (ev): -22.6315 -22.6315 -22.6175 -22.6175 -17.3336 -17.3336 -17.3177 -17.3177 -17.2219 -17.2219 -17.2074 -17.2074 -9.8920 -9.8920 -9.7910 -9.7910 -9.6860 -9.6860 -9.6194 -9.6194 -9.2092 -9.2092 -9.1118 -9.1118 -7.3276 -7.3276 -7.2632 -7.2632 -7.2148 -7.2148 -7.1705 -7.1705 -5.0202 -5.0202 -5.0155 -5.0155 -4.8911 -4.8911 -4.8541 -4.8541 -1.8735 -1.8735 -1.6557 -1.6557 -1.5905 -1.5905 -1.4823 -1.4823 0.1616 0.1616 0.3035 0.3035 0.6196 0.6196 0.8415 0.8415 1.5337 1.5337 1.6266 1.6266 1.6604 1.6604 1.8894 1.8894 2.0214 2.0214 2.1044 2.1044 2.2231 2.2231 2.3124 2.3124 2.4554 2.4554 2.5587 2.5587 2.7198 2.7198 2.8549 2.8549 8.5643 8.5643 8.6736 8.6736 8.9275 8.9275 9.0459 9.0459 9.2116 9.2116 9.3423 9.3423 9.5970 9.5970 9.6611 9.6612 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 0.0000 0.0000 0.0000 0.0000 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 0.1725-0.1327 ( 11608 PWs) bands (ev): -22.6386 -22.6386 -22.6101 -22.6101 -17.3134 -17.3134 -17.3092 -17.3092 -17.2523 -17.2523 -17.2046 -17.2046 -9.9794 -9.9794 -9.8009 -9.8009 -9.6908 -9.6908 -9.6556 -9.6556 -9.1872 -9.1872 -9.0503 -9.0503 -7.3376 -7.3376 -7.2517 -7.2517 -7.1524 -7.1524 -7.1373 -7.1373 -4.9968 -4.9968 -4.9620 -4.9620 -4.9158 -4.9158 -4.8402 -4.8402 -2.0581 -2.0581 -1.6103 -1.6103 -1.4883 -1.4883 -1.4317 -1.4317 0.1058 0.1058 0.3376 0.3376 0.5402 0.5402 1.0125 1.0125 1.3318 1.3318 1.5868 1.5868 1.6987 1.6987 1.7788 1.7788 2.0407 2.0407 2.0740 2.0740 2.1905 2.1905 2.2574 2.2574 2.3146 2.3146 2.6406 2.6406 2.7356 2.7356 3.0004 3.0004 8.2327 8.2327 8.4944 8.4944 9.0404 9.0404 9.1723 9.1723 9.2162 9.2162 9.3823 9.3823 9.4544 9.4544 9.6734 9.6734 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 0.0000 0.0000 0.0000 0.0000 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 0.1725 0.1425 ( 11617 PWs) bands (ev): -22.6321 -22.6321 -22.6167 -22.6167 -17.3248 -17.3248 -17.3238 -17.3238 -17.2264 -17.2264 -17.2037 -17.2037 -9.9136 -9.9136 -9.8319 -9.8319 -9.7529 -9.7529 -9.6506 -9.6506 -9.1746 -9.1746 -9.0498 -9.0498 -7.3012 -7.3012 -7.2326 -7.2326 -7.1923 -7.1923 -7.1539 -7.1539 -5.0069 -5.0069 -4.9756 -4.9756 -4.8610 -4.8610 -4.8575 -4.8575 -1.9440 -1.9440 -1.6658 -1.6658 -1.5091 -1.5091 -1.4814 -1.4814 0.1576 0.1576 0.3033 0.3033 0.6199 0.6199 0.8617 0.8617 1.4420 1.4420 1.5875 1.5875 1.7532 1.7532 1.9250 1.9250 1.9611 1.9611 2.0916 2.0916 2.1444 2.1444 2.2647 2.2647 2.2997 2.2997 2.5790 2.5790 2.6613 2.6613 2.8714 2.8714 8.3127 8.3127 8.6758 8.6758 8.9769 8.9769 9.1034 9.1034 9.1619 9.1619 9.4071 9.4071 9.5312 9.5312 9.8206 9.8206 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 0.0000 0.0000 0.0000 0.0000 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 0.1725-0.4078 ( 11600 PWs) bands (ev): -22.6310 -22.6310 -22.6178 -22.6178 -17.3300 -17.3300 -17.3194 -17.3194 -17.2246 -17.2246 -17.2049 -17.2049 -9.9807 -9.9807 -9.8020 -9.8020 -9.7139 -9.7139 -9.6164 -9.6164 -9.2014 -9.2014 -9.0495 -9.0495 -7.3202 -7.3202 -7.2473 -7.2473 -7.1916 -7.1916 -7.1335 -7.1335 -5.0012 -5.0012 -4.9902 -4.9902 -4.9020 -4.9020 -4.8291 -4.8291 -1.8432 -1.8432 -1.6370 -1.6370 -1.5395 -1.5395 -1.5338 -1.5338 0.2277 0.2277 0.2897 0.2897 0.5863 0.5863 0.8238 0.8238 1.3943 1.3943 1.6183 1.6183 1.7050 1.7050 1.7637 1.7637 1.9571 1.9571 2.1199 2.1199 2.1801 2.1801 2.3923 2.3923 2.4592 2.4592 2.5208 2.5208 2.6505 2.6505 2.8204 2.8204 8.6481 8.6481 8.8509 8.8509 8.8897 8.8897 9.0958 9.0958 9.2148 9.2148 9.3471 9.3471 9.4177 9.4177 9.6507 9.6507 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6298 0.0663 ( 11580 PWs) bands (ev): -22.6380 -22.6380 -22.6102 -22.6102 -17.3288 -17.3288 -17.2936 -17.2936 -17.2451 -17.2451 -17.2121 -17.2121 -10.0119 -10.0119 -9.8107 -9.8107 -9.7352 -9.7352 -9.6689 -9.6689 -9.1440 -9.1440 -9.0423 -9.0423 -7.3241 -7.3241 -7.2231 -7.2231 -7.1630 -7.1630 -7.1080 -7.1080 -4.9582 -4.9582 -4.9371 -4.9371 -4.8943 -4.8943 -4.8440 -4.8440 -1.9761 -1.9761 -1.6348 -1.6348 -1.5640 -1.5640 -1.3300 -1.3300 0.0242 0.0242 0.3828 0.3828 0.5728 0.5728 0.9345 0.9345 1.2790 1.2790 1.5007 1.5007 1.5996 1.5996 1.6925 1.6925 1.9271 1.9271 2.1666 2.1666 2.2266 2.2266 2.3315 2.3315 2.4581 2.4581 2.5810 2.5810 2.7004 2.7004 2.8777 2.8777 8.4114 8.4114 8.6885 8.6885 8.9227 8.9227 9.0888 9.0888 9.2884 9.2884 9.3606 9.3606 9.4186 9.4186 9.4640 9.4640 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6298 0.3415 ( 11588 PWs) bands (ev): -22.6314 -22.6314 -22.6169 -22.6169 -17.3320 -17.3320 -17.3165 -17.3165 -17.2232 -17.2232 -17.2069 -17.2069 -9.9411 -9.9411 -9.8575 -9.8575 -9.7521 -9.7521 -9.7019 -9.7019 -9.1187 -9.1187 -9.0528 -9.0528 -7.2841 -7.2841 -7.2207 -7.2207 -7.1735 -7.1735 -7.1388 -7.1388 -4.9692 -4.9692 -4.9287 -4.9287 -4.8726 -4.8726 -4.8478 -4.8478 -1.8513 -1.8513 -1.6631 -1.6631 -1.5697 -1.5697 -1.4445 -1.4445 0.0974 0.0974 0.2955 0.2955 0.6609 0.6609 0.8237 0.8237 1.3662 1.3662 1.5607 1.5607 1.7258 1.7258 1.7809 1.7809 2.0079 2.0079 2.0909 2.0909 2.1696 2.1696 2.2892 2.2892 2.3898 2.3898 2.4758 2.4758 2.5882 2.5882 2.7934 2.7934 8.5796 8.5796 8.7612 8.7612 8.8682 8.8682 8.9879 8.9879 9.1823 9.1823 9.3389 9.3389 9.6142 9.6142 9.7374 9.7374 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6298-0.2088 ( 11589 PWs) bands (ev): -22.6308 -22.6308 -22.6175 -22.6175 -17.3332 -17.3332 -17.3156 -17.3156 -17.2220 -17.2220 -17.2078 -17.2078 -9.9818 -9.9818 -9.8260 -9.8260 -9.7512 -9.7512 -9.6777 -9.6777 -9.1393 -9.1393 -9.0433 -9.0433 -7.2965 -7.2965 -7.2161 -7.2161 -7.1889 -7.1889 -7.1220 -7.1220 -4.9664 -4.9664 -4.9489 -4.9489 -4.8759 -4.8759 -4.8365 -4.8365 -1.8025 -1.8025 -1.6578 -1.6578 -1.5769 -1.5769 -1.4688 -1.4688 0.1390 0.1390 0.2765 0.2765 0.6312 0.6312 0.8147 0.8147 1.3906 1.3906 1.5608 1.5608 1.6679 1.6679 1.7086 1.7086 1.9219 1.9219 2.1237 2.1237 2.1882 2.1882 2.3419 2.3419 2.4207 2.4207 2.5140 2.5140 2.6630 2.6630 2.7724 2.7724 8.6274 8.6274 8.7462 8.7462 8.8427 8.8427 8.9485 8.9485 9.1244 9.1244 9.3352 9.3352 9.5898 9.5898 9.7815 9.7815 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3624 0.0000 ( 11621 PWs) bands (ev): -22.6384 -22.6384 -22.6101 -22.6101 -17.3366 -17.3366 -17.2875 -17.2875 -17.2321 -17.2321 -17.2252 -17.2252 -9.9192 -9.9192 -9.7774 -9.7774 -9.7490 -9.7490 -9.6705 -9.6705 -9.1699 -9.1699 -9.0741 -9.0741 -7.3287 -7.3287 -7.2473 -7.2473 -7.1684 -7.1684 -7.1536 -7.1536 -4.9771 -4.9771 -4.9329 -4.9329 -4.9260 -4.9260 -4.8525 -4.8525 -2.0171 -2.0171 -1.6773 -1.6773 -1.6015 -1.6015 -1.2709 -1.2709 -0.0265 -0.0265 0.4225 0.4225 0.6220 0.6220 0.8520 0.8520 1.3618 1.3618 1.5194 1.5194 1.6155 1.6155 1.7984 1.7984 1.9973 1.9973 2.1208 2.1208 2.3400 2.3400 2.4039 2.4039 2.5268 2.5268 2.6146 2.6146 2.7010 2.7010 2.7793 2.7793 8.4211 8.4211 8.5629 8.5629 8.7699 8.7699 9.0955 9.0955 9.1422 9.1422 9.3189 9.3189 9.4695 9.4695 9.6556 9.6556 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3624 0.2752 ( 11608 PWs) bands (ev): -22.6314 -22.6314 -22.6172 -22.6172 -17.3363 -17.3363 -17.3144 -17.3144 -17.2178 -17.2178 -17.2119 -17.2119 -9.8906 -9.8906 -9.8073 -9.8073 -9.7329 -9.7329 -9.6869 -9.6869 -9.1628 -9.1628 -9.0837 -9.0837 -7.3048 -7.3048 -7.2373 -7.2373 -7.2027 -7.2027 -7.1629 -7.1629 -4.9821 -4.9821 -4.9688 -4.9688 -4.8804 -4.8804 -4.8549 -4.8549 -1.8320 -1.8320 -1.6627 -1.6627 -1.6216 -1.6216 -1.4418 -1.4418 0.0828 0.0828 0.2934 0.2934 0.6745 0.6745 0.8143 0.8143 1.4642 1.4642 1.5950 1.5950 1.6535 1.6535 1.8684 1.8684 1.9278 1.9278 2.1231 2.1231 2.2636 2.2636 2.3313 2.3313 2.4613 2.4613 2.5064 2.5064 2.6826 2.6826 2.7650 2.7650 8.7133 8.7133 8.8228 8.8228 8.9212 8.9212 9.0021 9.0021 9.1083 9.1083 9.1842 9.1842 9.3247 9.3248 9.5691 9.5691 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3624-0.2752 ( 11608 PWs) bands (ev): -22.6314 -22.6314 -22.6172 -22.6172 -17.3363 -17.3363 -17.3144 -17.3144 -17.2178 -17.2178 -17.2119 -17.2119 -9.8906 -9.8906 -9.8073 -9.8073 -9.7329 -9.7329 -9.6869 -9.6869 -9.1628 -9.1628 -9.0837 -9.0837 -7.3048 -7.3048 -7.2373 -7.2373 -7.2027 -7.2027 -7.1629 -7.1629 -4.9821 -4.9821 -4.9688 -4.9688 -4.8804 -4.8804 -4.8549 -4.8549 -1.8320 -1.8320 -1.6627 -1.6627 -1.6216 -1.6216 -1.4418 -1.4418 0.0828 0.0828 0.2934 0.2934 0.6745 0.6745 0.8143 0.8143 1.4642 1.4642 1.5950 1.5950 1.6535 1.6535 1.8684 1.8684 1.9278 1.9278 2.1231 2.1231 2.2636 2.2636 2.3313 2.3313 2.4613 2.4613 2.5064 2.5064 2.6826 2.6826 2.7650 2.7650 8.7133 8.7133 8.8228 8.8228 8.9212 8.9212 9.0021 9.0021 9.1083 9.1083 9.1842 9.1842 9.3247 9.3248 9.5691 9.5691 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 0.0000 0.0000 0.0000 0.0000 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 0.1899 0.1327 ( 11584 PWs) bands (ev): -22.6384 -22.6384 -22.6101 -22.6101 -17.3364 -17.3364 -17.2877 -17.2877 -17.2319 -17.2319 -17.2252 -17.2252 -9.9137 -9.9137 -9.8214 -9.8214 -9.7348 -9.7348 -9.6356 -9.6356 -9.1559 -9.1559 -9.0993 -9.0993 -7.3392 -7.3392 -7.2209 -7.2209 -7.2110 -7.2110 -7.1273 -7.1273 -5.0043 -5.0043 -4.9408 -4.9408 -4.8953 -4.8953 -4.8482 -4.8482 -1.9990 -1.9990 -1.6843 -1.6843 -1.6019 -1.6019 -1.2710 -1.2710 -0.0334 -0.0334 0.4244 0.4244 0.6212 0.6212 0.8212 0.8212 1.3678 1.3678 1.5561 1.5561 1.7320 1.7320 1.7948 1.7948 2.0153 2.0153 2.0947 2.0947 2.2172 2.2172 2.3182 2.3182 2.5381 2.5381 2.6194 2.6194 2.7553 2.7553 2.7642 2.7642 8.3729 8.3729 8.5609 8.5609 8.8880 8.8880 9.1833 9.1833 9.2721 9.2721 9.3597 9.3597 9.4879 9.4879 9.5823 9.5823 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 0.0000 0.0000 0.0000 0.0000 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 0.1899 0.4078 ( 11612 PWs) bands (ev): -22.6314 -22.6314 -22.6172 -22.6172 -17.3366 -17.3366 -17.3141 -17.3141 -17.2179 -17.2179 -17.2118 -17.2118 -9.9001 -9.9001 -9.8004 -9.8004 -9.7468 -9.7468 -9.6643 -9.6643 -9.1540 -9.1540 -9.1000 -9.1000 -7.3066 -7.3066 -7.2490 -7.2490 -7.1998 -7.1998 -7.1506 -7.1506 -5.0033 -5.0033 -4.9648 -4.9648 -4.8717 -4.8717 -4.8463 -4.8463 -1.8252 -1.8252 -1.6839 -1.6839 -1.6132 -1.6132 -1.4340 -1.4340 0.0832 0.0832 0.2951 0.2951 0.6746 0.6746 0.8218 0.8218 1.4407 1.4407 1.5724 1.5724 1.7270 1.7270 1.8090 1.8090 1.9724 1.9724 2.0843 2.0843 2.2377 2.2377 2.3575 2.3575 2.4174 2.4174 2.5845 2.5845 2.6547 2.6547 2.7680 2.7680 8.4964 8.4964 8.7437 8.7437 8.8604 8.8604 9.0249 9.0249 9.1531 9.1531 9.2562 9.2562 9.6027 9.6027 9.7294 9.7295 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 0.0000 0.0000 0.0000 0.0000 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 0.4573 0.0663 ( 11580 PWs) bands (ev): -22.6380 -22.6380 -22.6102 -22.6102 -17.3288 -17.3288 -17.2936 -17.2936 -17.2451 -17.2451 -17.2121 -17.2121 -10.0119 -10.0119 -9.8107 -9.8107 -9.7352 -9.7352 -9.6689 -9.6689 -9.1440 -9.1440 -9.0423 -9.0423 -7.3241 -7.3241 -7.2231 -7.2231 -7.1630 -7.1630 -7.1080 -7.1080 -4.9583 -4.9583 -4.9371 -4.9371 -4.8943 -4.8943 -4.8440 -4.8440 -1.9761 -1.9761 -1.6348 -1.6348 -1.5640 -1.5640 -1.3300 -1.3300 0.0242 0.0242 0.3828 0.3828 0.5728 0.5728 0.9345 0.9345 1.2790 1.2790 1.5007 1.5007 1.5996 1.5996 1.6925 1.6925 1.9271 1.9271 2.1666 2.1666 2.2266 2.2266 2.3315 2.3315 2.4581 2.4581 2.5810 2.5810 2.7004 2.7004 2.8777 2.8777 8.4114 8.4114 8.6885 8.6885 8.9227 8.9227 9.0888 9.0888 9.2884 9.2884 9.3606 9.3606 9.4186 9.4186 9.4640 9.4640 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 0.0000 0.0000 0.0000 0.0000 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 0.4573 0.3415 ( 11588 PWs) bands (ev): -22.6314 -22.6314 -22.6169 -22.6169 -17.3320 -17.3320 -17.3165 -17.3165 -17.2232 -17.2232 -17.2069 -17.2069 -9.9411 -9.9411 -9.8575 -9.8575 -9.7521 -9.7521 -9.7019 -9.7019 -9.1187 -9.1187 -9.0528 -9.0528 -7.2841 -7.2841 -7.2207 -7.2207 -7.1735 -7.1735 -7.1388 -7.1388 -4.9693 -4.9693 -4.9287 -4.9287 -4.8726 -4.8726 -4.8478 -4.8478 -1.8513 -1.8513 -1.6631 -1.6631 -1.5697 -1.5697 -1.4445 -1.4445 0.0974 0.0974 0.2955 0.2955 0.6609 0.6609 0.8238 0.8238 1.3662 1.3662 1.5607 1.5607 1.7258 1.7258 1.7809 1.7809 2.0079 2.0079 2.0909 2.0909 2.1696 2.1696 2.2892 2.2892 2.3898 2.3898 2.4758 2.4758 2.5882 2.5882 2.7934 2.7934 8.5796 8.5796 8.7612 8.7612 8.8682 8.8682 8.9879 8.9879 9.1823 9.1823 9.3389 9.3389 9.6142 9.6142 9.7374 9.7374 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 0.0000 0.0000 0.0000 0.0000 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 0.4573-0.2088 ( 11589 PWs) bands (ev): -22.6308 -22.6308 -22.6175 -22.6175 -17.3332 -17.3332 -17.3156 -17.3156 -17.2220 -17.2220 -17.2078 -17.2078 -9.9818 -9.9818 -9.8260 -9.8260 -9.7512 -9.7512 -9.6777 -9.6777 -9.1393 -9.1393 -9.0433 -9.0433 -7.2965 -7.2965 -7.2161 -7.2161 -7.1889 -7.1889 -7.1220 -7.1220 -4.9664 -4.9664 -4.9489 -4.9489 -4.8758 -4.8758 -4.8365 -4.8365 -1.8025 -1.8025 -1.6578 -1.6578 -1.5768 -1.5768 -1.4688 -1.4688 0.1390 0.1390 0.2765 0.2765 0.6312 0.6312 0.8147 0.8147 1.3906 1.3906 1.5608 1.5608 1.6679 1.6679 1.7086 1.7086 1.9219 1.9219 2.1237 2.1237 2.1882 2.1882 2.3419 2.3419 2.4207 2.4207 2.5140 2.5140 2.6630 2.6630 2.7724 2.7724 8.6274 8.6274 8.7462 8.7462 8.8427 8.8427 8.9485 8.9485 9.1244 9.1244 9.3352 9.3352 9.5898 9.5898 9.7815 9.7815 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3450 0.2654 ( 11560 PWs) bands (ev): -22.6376 -22.6376 -22.6104 -22.6104 -17.3155 -17.3155 -17.3051 -17.3051 -17.2517 -17.2517 -17.2054 -17.2054 -10.0792 -10.0792 -9.8310 -9.8310 -9.7275 -9.7275 -9.7042 -9.7042 -9.1086 -9.1086 -9.0153 -9.0153 -7.3103 -7.3103 -7.1978 -7.1978 -7.1546 -7.1546 -7.0755 -7.0755 -4.9370 -4.9370 -4.9168 -4.9168 -4.8771 -4.8771 -4.8454 -4.8454 -1.9445 -1.9445 -1.5909 -1.5909 -1.4773 -1.4773 -1.4352 -1.4352 0.1016 0.1016 0.3328 0.3328 0.5526 0.5526 1.0010 1.0010 1.1610 1.1610 1.3756 1.3756 1.5856 1.5856 1.6518 1.6518 1.9169 1.9169 2.0937 2.0937 2.0992 2.0992 2.2556 2.2556 2.5349 2.5349 2.6490 2.6490 2.6497 2.6497 2.9428 2.9428 8.4107 8.4107 8.8002 8.8002 8.9330 8.9330 9.1087 9.1087 9.3114 9.3114 9.3689 9.3689 9.4529 9.4529 9.6034 9.6037 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3450 0.5405 ( 11594 PWs) bands (ev): -22.6308 -22.6308 -22.6172 -22.6172 -17.3270 -17.3270 -17.3196 -17.3196 -17.2256 -17.2256 -17.2046 -17.2046 -10.0127 -10.0127 -9.8797 -9.8797 -9.7517 -9.7517 -9.7280 -9.7280 -9.0759 -9.0759 -9.0306 -9.0306 -7.2664 -7.2664 -7.1996 -7.1996 -7.1587 -7.1587 -7.1085 -7.1085 -4.9317 -4.9317 -4.9031 -4.9031 -4.8806 -4.8806 -4.8444 -4.8444 -1.8307 -1.8307 -1.6494 -1.6494 -1.5051 -1.5051 -1.4920 -1.4920 0.1756 0.1756 0.2796 0.2796 0.6112 0.6112 0.8131 0.8131 1.2973 1.2973 1.5575 1.5575 1.6221 1.6221 1.7332 1.7332 1.9231 1.9231 2.0497 2.0497 2.1288 2.1288 2.3300 2.3300 2.4080 2.4080 2.4739 2.4739 2.5665 2.5665 2.7735 2.7735 8.7172 8.7172 8.7739 8.7739 8.9327 8.9327 9.1950 9.1950 9.2199 9.2199 9.3528 9.3528 9.6000 9.6000 9.7291 9.7294 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 0.0000 0.0000 0.0000 0.0000 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 5.7888 ev ! total energy = -385.16415712 Ry Harris-Foulkes estimate = -385.16415713 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.42041573 Ry hartree contribution = 86.64250787 Ry xc contribution = -111.48803200 Ry ewald contribution = -253.89821725 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaH4xBrOx2.save init_run : 3.31s CPU 3.45s WALL ( 1 calls) electrons : 135.54s CPU 137.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 2.56s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 117.64s CPU 118.98s WALL ( 14 calls) sum_band : 16.49s CPU 16.73s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.13s CPU 0.13s WALL ( 15 calls) newd : 1.14s CPU 1.17s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 754 calls) cegterg : 115.32s CPU 116.36s WALL ( 364 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.29s WALL ( 364 calls) addusdens : 0.86s CPU 0.87s WALL ( 14 calls) Called by *egterg: h_psi : 69.53s CPU 70.56s WALL ( 1742 calls) s_psi : 3.24s CPU 3.25s WALL ( 1742 calls) g_psi : 0.09s CPU 0.12s WALL ( 1352 calls) cdiaghg : 31.72s CPU 31.78s WALL ( 1716 calls) cegterg:over : 4.85s CPU 4.92s WALL ( 1352 calls) cegterg:upda : 3.62s CPU 3.58s WALL ( 1352 calls) cegterg:last : 1.18s CPU 1.21s WALL ( 364 calls) cdiaghg:chol : 1.52s CPU 1.44s WALL ( 1716 calls) cdiaghg:inve : 0.96s CPU 0.98s WALL ( 1716 calls) cdiaghg:para : 1.82s CPU 1.97s WALL ( 3432 calls) Called by h_psi: h_psi:vloc : 61.52s CPU 62.49s WALL ( 1742 calls) h_psi:vnl : 7.75s CPU 7.86s WALL ( 1742 calls) add_vuspsi : 3.56s CPU 3.65s WALL ( 1742 calls) General routines calbec : 5.69s CPU 5.73s WALL ( 2106 calls) fft : 0.32s CPU 0.33s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 69.55s CPU 70.59s WALL ( 442108 calls) interpolate : 0.13s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 45.74s CPU 46.40s WALL ( 442673 calls) PWSCF : 2m26.38s CPU 2m31.51s WALL This run was terminated on: 22:59:28 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=