Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:19 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 45 27 7 2534 1202 179 Max 46 28 8 2537 1224 188 Sum 3257 1991 565 182515 87309 13287 bravais-lattice index = 14 lattice parameter (alat) = 11.4858 a.u. unit-cell volume = 1827.9611 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 11.485755 celldm(2)= 0.948996 celldm(3)= 1.389149 celldm(4)= 0.403196 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.948996 0.000000 ) a(3) = ( 0.000000 0.560100 1.271229 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.053745 -0.464277 ) b(3) = ( 0.000000 0.000000 0.786640 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2800500 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6356145 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2800500 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6356145 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2622134), wk = 0.0416667 k( 3) = ( 0.0000000 0.2634362 -0.1160693), wk = 0.0416667 k( 4) = ( 0.0000000 0.2634362 0.1461442), wk = 0.0416667 k( 5) = ( 0.0000000 0.2634362 -0.3782827), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5268724 0.2321385), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5268724 0.4943520), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2622134), wk = 0.0833333 k( 10) = ( 0.2500000 0.2634362 -0.1160693), wk = 0.0833333 k( 11) = ( 0.2500000 0.2634362 0.1461442), wk = 0.0833333 k( 12) = ( 0.2500000 0.2634362 -0.3782827), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5268724 0.2321385), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5268724 0.4943520), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2622134), wk = 0.0416667 k( 17) = ( -0.5000000 0.2634362 -0.1160693), wk = 0.0416667 k( 18) = ( -0.5000000 0.2634362 0.1461442), wk = 0.0416667 k( 19) = ( -0.5000000 0.2634362 -0.3782827), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5268724 0.2321385), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5268724 0.4943520), 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 182515 G-vectors FFT dimensions: ( 72, 64, 96) Smooth grid: 87309 G-vectors FFT dimensions: ( 54, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 326, 120) NL pseudopotentials 0.56 Mb ( 163, 224) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2537) G-vector shells 0.02 Mb ( 2496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 326, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.82 Mb ( 224, 2, 120) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 99.99974, renormalised to 100.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.7 secs total energy = -558.35361540 Ry Harris-Foulkes estimate = -558.76870804 Ry estimated scf accuracy < 0.69460127 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 3.5 total cpu time spent up to now is 37.8 secs total energy = -558.44218924 Ry Harris-Foulkes estimate = -558.70430722 Ry estimated scf accuracy < 0.49545320 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.8 total cpu time spent up to now is 48.2 secs total energy = -558.56454895 Ry Harris-Foulkes estimate = -558.57467123 Ry estimated scf accuracy < 0.02418656 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 4.4 total cpu time spent up to now is 61.2 secs total energy = -558.56886898 Ry Harris-Foulkes estimate = -558.57061402 Ry estimated scf accuracy < 0.00333140 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.6 total cpu time spent up to now is 73.3 secs total energy = -558.56975418 Ry Harris-Foulkes estimate = -558.56983943 Ry estimated scf accuracy < 0.00022901 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.5 secs total energy = -558.56980452 Ry Harris-Foulkes estimate = -558.56980456 Ry estimated scf accuracy < 0.00000216 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 94.1 secs total energy = -558.56980536 Ry Harris-Foulkes estimate = -558.56980551 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 104.0 secs total energy = -558.56980545 Ry Harris-Foulkes estimate = -558.56980550 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10905 PWs) bands (ev): -25.3340 -25.3340 -25.2735 -25.2735 -24.8331 -24.8331 -24.8184 -24.8184 -23.5485 -23.5485 -23.5160 -23.5160 -23.2490 -23.2490 -23.2170 -23.2170 -13.4083 -13.4083 -13.3780 -13.3780 -13.0696 -13.0696 -13.0246 -13.0246 -10.8923 -10.8923 -10.6169 -10.6169 -8.6784 -8.6784 -8.5127 -8.5127 -7.3213 -7.3213 -7.1681 -7.1681 -7.1439 -7.1439 -7.1327 -7.1327 -6.3869 -6.3869 -6.3265 -6.3265 -6.1340 -6.1340 -5.9941 -5.9941 -5.2531 -5.2531 -4.9989 -4.9989 -3.7987 -3.7987 -3.7169 -3.7169 -3.4722 -3.4722 -3.2044 -3.2044 -3.1135 -3.1135 -3.0631 -3.0631 -2.8427 -2.8427 -2.6342 -2.6342 -2.6215 -2.6215 -2.3228 -2.3228 -2.2635 -2.2635 -2.1404 -2.1404 -1.8534 -1.8534 -1.4719 -1.4719 -0.5671 -0.5671 -0.4587 -0.4587 0.1095 0.1095 0.3227 0.3227 0.5258 0.5258 0.5754 0.5754 0.8246 0.8246 1.0160 1.0160 1.0174 1.0174 1.2285 1.2285 5.7875 5.7875 6.3839 6.3839 6.9966 6.9966 7.2218 7.2218 8.0862 8.0862 8.2895 8.2895 8.4913 8.4913 9.5574 9.5574 9.6188 9.6188 10.2103 10.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2622 ( 10910 PWs) bands (ev): -25.3197 -25.3197 -25.2894 -25.2894 -24.8287 -24.8287 -24.8214 -24.8214 -23.5402 -23.5402 -23.5240 -23.5240 -23.2411 -23.2411 -23.2251 -23.2251 -13.4011 -13.4011 -13.3859 -13.3859 -13.0589 -13.0589 -13.0364 -13.0364 -10.8246 -10.8246 -10.6871 -10.6871 -8.6372 -8.6372 -8.5540 -8.5540 -7.2802 -7.2802 -7.1877 -7.1877 -7.1599 -7.1599 -7.1502 -7.1502 -6.3700 -6.3700 -6.3430 -6.3430 -6.0943 -6.0943 -6.0286 -6.0286 -5.1995 -5.1995 -5.0714 -5.0714 -3.7387 -3.7387 -3.6927 -3.6927 -3.4030 -3.4030 -3.2684 -3.2684 -3.1281 -3.1281 -3.1082 -3.1082 -2.7947 -2.7947 -2.6908 -2.6908 -2.5488 -2.5488 -2.3894 -2.3894 -2.2399 -2.2399 -2.1720 -2.1720 -1.7579 -1.7579 -1.5671 -1.5671 -0.5268 -0.5268 -0.4728 -0.4728 0.1959 0.1959 0.3801 0.3801 0.4707 0.4707 0.6025 0.6025 0.7974 0.7974 0.8949 0.8949 1.0323 1.0323 1.1300 1.1300 5.9338 5.9338 6.2330 6.2330 7.1316 7.1316 7.2139 7.2139 8.2570 8.2570 8.3356 8.3356 8.8584 8.8584 9.5037 9.5037 9.7028 9.7028 9.9151 9.9151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.1161 ( 10906 PWs) bands (ev): -25.3329 -25.3329 -25.2736 -25.2736 -24.8331 -24.8331 -24.8181 -24.8181 -23.5488 -23.5488 -23.5162 -23.5162 -23.2491 -23.2491 -23.2172 -23.2172 -13.3872 -13.3872 -13.3825 -13.3825 -13.1129 -13.1129 -13.0587 -13.0587 -10.7998 -10.7998 -10.6378 -10.6378 -8.6435 -8.6435 -8.5300 -8.5300 -7.3216 -7.3216 -7.1602 -7.1602 -7.1421 -7.1421 -7.1209 -7.1209 -6.3755 -6.3755 -6.3283 -6.3283 -6.0689 -6.0689 -6.0401 -6.0401 -5.1893 -5.1893 -5.1487 -5.1487 -3.7943 -3.7943 -3.7163 -3.7163 -3.4198 -3.4198 -3.2001 -3.2001 -3.0866 -3.0866 -3.0552 -3.0552 -2.6940 -2.6940 -2.6410 -2.6410 -2.5776 -2.5776 -2.4600 -2.4600 -2.2748 -2.2748 -2.1388 -2.1388 -1.7620 -1.7620 -1.6894 -1.6894 -0.5551 -0.5551 -0.4941 -0.4941 0.0493 0.0493 0.2325 0.2325 0.5533 0.5533 0.5825 0.5825 0.7947 0.7947 0.9393 0.9393 1.0710 1.0710 1.3244 1.3244 5.9364 5.9364 6.1261 6.1261 7.1465 7.1465 7.1815 7.1815 8.3623 8.3623 8.4762 8.4762 8.8683 8.8683 8.9776 8.9776 9.4381 9.4381 10.5456 10.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634 0.1461 ( 10894 PWs) bands (ev): -25.3194 -25.3194 -25.2888 -25.2888 -24.8285 -24.8285 -24.8213 -24.8213 -23.5404 -23.5404 -23.5243 -23.5243 -23.2412 -23.2412 -23.2252 -23.2252 -13.3953 -13.3953 -13.3733 -13.3733 -13.1161 -13.1161 -13.0557 -13.0557 -10.8104 -10.8104 -10.6297 -10.6297 -8.6370 -8.6370 -8.5352 -8.5352 -7.2668 -7.2668 -7.1811 -7.1811 -7.1549 -7.1549 -7.1465 -7.1465 -6.3652 -6.3652 -6.3315 -6.3315 -6.1190 -6.1190 -5.9954 -5.9954 -5.2860 -5.2860 -5.0437 -5.0437 -3.7295 -3.7295 -3.6890 -3.6890 -3.3585 -3.3585 -3.2595 -3.2595 -3.1252 -3.1252 -3.0870 -3.0870 -2.8663 -2.8663 -2.6897 -2.6897 -2.5025 -2.5025 -2.3283 -2.3283 -2.2448 -2.2448 -2.1840 -2.1840 -1.9090 -1.9090 -1.5439 -1.5439 -0.5822 -0.5822 -0.4783 -0.4783 0.1688 0.1688 0.2911 0.2911 0.4528 0.4528 0.6618 0.6618 0.7147 0.7147 0.9206 0.9206 1.1135 1.1135 1.2049 1.2049 5.8028 5.8028 6.2709 6.2709 7.0469 7.0469 7.1631 7.1631 8.3132 8.3132 8.4307 8.4307 8.9667 8.9667 9.2383 9.2383 9.4202 9.4202 10.7380 10.7380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.3783 ( 10911 PWs) bands (ev): -25.3184 -25.3184 -25.2898 -25.2898 -24.8287 -24.8287 -24.8210 -24.8210 -23.5406 -23.5406 -23.5242 -23.5242 -23.2412 -23.2412 -23.2252 -23.2252 -13.3930 -13.3930 -13.3758 -13.3758 -13.1427 -13.1427 -13.0280 -13.0280 -10.7311 -10.7311 -10.7123 -10.7123 -8.5929 -8.5929 -8.5811 -8.5811 -7.2834 -7.2834 -7.1688 -7.1688 -7.1571 -7.1571 -7.1473 -7.1473 -6.3511 -6.3511 -6.3345 -6.3345 -6.1286 -6.1286 -5.9811 -5.9811 -5.3067 -5.3067 -5.0212 -5.0212 -3.7328 -3.7328 -3.6865 -3.6865 -3.3691 -3.3691 -3.2466 -3.2466 -3.1396 -3.1396 -3.0738 -3.0738 -2.7887 -2.7887 -2.6938 -2.6938 -2.5082 -2.5082 -2.4288 -2.4288 -2.2409 -2.2409 -2.1666 -2.1666 -1.9479 -1.9479 -1.5061 -1.5061 -0.5333 -0.5333 -0.4846 -0.4846 0.1639 0.1639 0.2948 0.2948 0.4708 0.4708 0.5920 0.5920 0.7440 0.7440 0.8606 0.8606 1.0508 1.0508 1.2768 1.2768 5.9087 5.9087 6.1942 6.1942 7.1128 7.1128 7.1674 7.1674 8.4191 8.4191 8.5404 8.5404 9.0728 9.0728 9.2031 9.2031 9.9576 9.9576 10.0347 10.0347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5269 0.2321 ( 10872 PWs) bands (ev): -25.3319 -25.3319 -25.2738 -25.2738 -24.8331 -24.8331 -24.8177 -24.8177 -23.5491 -23.5491 -23.5164 -23.5164 -23.2493 -23.2493 -23.2173 -23.2173 -13.3783 -13.3783 -13.3655 -13.3655 -13.2038 -13.2038 -13.0477 -13.0477 -10.7140 -10.7140 -10.6595 -10.6595 -8.6099 -8.6099 -8.5472 -8.5472 -7.3203 -7.3203 -7.1552 -7.1552 -7.1417 -7.1417 -7.1059 -7.1059 -6.3632 -6.3632 -6.2943 -6.2943 -6.1302 -6.1302 -5.9834 -5.9834 -5.3659 -5.3659 -5.0132 -5.0132 -3.7855 -3.7855 -3.7121 -3.7121 -3.3616 -3.3616 -3.1915 -3.1915 -3.0572 -3.0572 -3.0502 -3.0502 -2.6602 -2.6602 -2.6482 -2.6482 -2.6381 -2.6381 -2.4737 -2.4737 -2.2746 -2.2746 -2.1229 -2.1229 -2.0509 -2.0509 -1.5356 -1.5356 -0.5378 -0.5378 -0.5103 -0.5103 0.0337 0.0337 0.1685 0.1685 0.5272 0.5272 0.5496 0.5496 0.8212 0.8212 0.8458 0.8458 1.1200 1.1200 1.4153 1.4153 5.8621 5.8621 6.1441 6.1441 7.0934 7.0934 7.1385 7.1385 8.5445 8.5445 8.7072 8.7072 8.8427 8.8427 9.1909 9.1909 9.8648 9.8648 10.4874 10.4875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5269 0.4944 ( 10932 PWs) bands (ev): -25.3182 -25.3182 -25.2892 -25.2892 -24.8285 -24.8285 -24.8209 -24.8209 -23.5408 -23.5408 -23.5245 -23.5245 -23.2414 -23.2414 -23.2254 -23.2254 -13.3759 -13.3759 -13.3694 -13.3694 -13.1656 -13.1656 -13.0878 -13.0878 -10.6993 -10.6993 -10.6719 -10.6719 -8.5925 -8.5925 -8.5613 -8.5613 -7.2699 -7.2699 -7.1697 -7.1697 -7.1420 -7.1420 -7.1415 -7.1415 -6.3516 -6.3516 -6.3183 -6.3183 -6.0985 -6.0985 -6.0236 -6.0236 -5.2880 -5.2880 -5.1121 -5.1121 -3.7224 -3.7224 -3.6849 -3.6849 -3.3157 -3.3157 -3.2346 -3.2346 -3.0851 -3.0851 -3.0795 -3.0795 -2.7726 -2.7726 -2.7573 -2.7573 -2.4604 -2.4604 -2.3992 -2.3992 -2.2526 -2.2526 -2.1729 -2.1729 -1.9161 -1.9161 -1.6634 -1.6634 -0.5576 -0.5576 -0.5459 -0.5459 0.1339 0.1339 0.2068 0.2068 0.4497 0.4497 0.6256 0.6256 0.7296 0.7296 0.9466 0.9466 1.0967 1.0967 1.3068 1.3068 5.9090 5.9090 6.0470 6.0470 7.1008 7.1008 7.1147 7.1147 8.5999 8.5999 8.6516 8.6516 8.8112 8.8112 9.1917 9.1917 9.8997 9.8997 10.4799 10.4799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 10898 PWs) bands (ev): -25.3232 -25.3232 -25.2802 -25.2802 -24.8330 -24.8330 -24.8229 -24.8229 -23.5465 -23.5465 -23.5239 -23.5239 -23.2411 -23.2411 -23.2189 -23.2189 -13.4203 -13.4203 -13.4011 -13.4011 -13.0618 -13.0618 -13.0314 -13.0314 -10.8032 -10.8032 -10.6041 -10.6041 -8.6893 -8.6893 -8.5683 -8.5683 -7.3060 -7.3060 -7.2066 -7.2066 -7.1510 -7.1510 -7.0944 -7.0944 -6.3926 -6.3926 -6.3788 -6.3788 -6.1131 -6.1131 -5.9864 -5.9864 -5.1985 -5.1985 -5.0170 -5.0170 -3.7616 -3.7616 -3.7127 -3.7127 -3.3933 -3.3933 -3.2074 -3.2074 -3.1180 -3.1180 -3.0938 -3.0938 -2.8768 -2.8768 -2.7410 -2.7410 -2.5807 -2.5807 -2.3935 -2.3935 -2.2488 -2.2488 -2.1593 -2.1593 -1.7727 -1.7727 -1.5536 -1.5536 -0.4823 -0.4823 -0.4642 -0.4642 0.0725 0.0725 0.2414 0.2414 0.3956 0.3956 0.6991 0.6991 0.9092 0.9092 0.9969 0.9969 1.0727 1.0727 1.1767 1.1767 5.8209 5.8209 6.1100 6.1100 7.2049 7.2049 7.2170 7.2170 8.2925 8.2925 8.4070 8.4070 8.7942 8.7942 9.5191 9.5191 9.6826 9.6826 10.5566 10.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2622 ( 10922 PWs) bands (ev): -25.3127 -25.3127 -25.2912 -25.2912 -24.8304 -24.8304 -24.8254 -24.8254 -23.5403 -23.5403 -23.5290 -23.5290 -23.2360 -23.2360 -23.2248 -23.2248 -13.4150 -13.4150 -13.4054 -13.4054 -13.0554 -13.0554 -13.0400 -13.0400 -10.7547 -10.7547 -10.6552 -10.6552 -8.6565 -8.6565 -8.5957 -8.5957 -7.2744 -7.2744 -7.2161 -7.2161 -7.1545 -7.1545 -7.1354 -7.1354 -6.3709 -6.3709 -6.3629 -6.3629 -6.0890 -6.0890 -6.0253 -6.0253 -5.1674 -5.1674 -5.0757 -5.0757 -3.7594 -3.7594 -3.7065 -3.7065 -3.3364 -3.3364 -3.2442 -3.2442 -3.1131 -3.1131 -3.1088 -3.1088 -2.8153 -2.8153 -2.6574 -2.6574 -2.6276 -2.6276 -2.4512 -2.4512 -2.2333 -2.2333 -2.1846 -2.1846 -1.7387 -1.7387 -1.6245 -1.6245 -0.4690 -0.4690 -0.4600 -0.4600 0.1268 0.1268 0.2493 0.2493 0.4512 0.4512 0.6207 0.6207 0.8906 0.8906 0.9719 0.9719 1.0503 1.0503 1.1376 1.1376 5.9037 5.9037 6.0584 6.0584 7.1644 7.1644 7.2279 7.2279 8.3799 8.3799 8.4445 8.4445 9.1597 9.1597 9.5888 9.5888 9.7273 9.7273 10.1405 10.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.1161 ( 10907 PWs) bands (ev): -25.3223 -25.3223 -25.2802 -25.2802 -24.8329 -24.8329 -24.8226 -24.8226 -23.5468 -23.5468 -23.5242 -23.5242 -23.2413 -23.2413 -23.2191 -23.2191 -13.4121 -13.4121 -13.3989 -13.3989 -13.1012 -13.1012 -13.0578 -13.0578 -10.7325 -10.7325 -10.6158 -10.6158 -8.6569 -8.6569 -8.5771 -8.5771 -7.3084 -7.3084 -7.2053 -7.2053 -7.1411 -7.1411 -7.0852 -7.0852 -6.3763 -6.3763 -6.3589 -6.3589 -6.0369 -6.0369 -6.0306 -6.0306 -5.1753 -5.1753 -5.1517 -5.1517 -3.7580 -3.7580 -3.7034 -3.7034 -3.3482 -3.3482 -3.2005 -3.2005 -3.1110 -3.1110 -3.0633 -3.0633 -2.7949 -2.7949 -2.7326 -2.7326 -2.5458 -2.5458 -2.4620 -2.4620 -2.2554 -2.2554 -2.1595 -2.1595 -1.7635 -1.7635 -1.6898 -1.6898 -0.5341 -0.5341 -0.4859 -0.4859 0.0253 0.0253 0.1735 0.1735 0.4598 0.4598 0.6011 0.6011 0.8831 0.8831 0.9871 0.9871 1.0723 1.0723 1.2792 1.2792 5.9522 5.9522 6.0398 6.0398 7.1739 7.1739 7.2711 7.2711 8.4990 8.4990 8.6426 8.6426 9.0617 9.0617 9.2114 9.2114 9.5317 9.5317 10.4639 10.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634 0.1461 ( 10919 PWs) bands (ev): -25.3124 -25.3124 -25.2906 -25.2906 -24.8302 -24.8302 -24.8252 -24.8252 -23.5405 -23.5405 -23.5293 -23.5293 -23.2361 -23.2361 -23.2250 -23.2250 -13.4147 -13.4147 -13.3977 -13.3977 -13.1003 -13.1003 -13.0563 -13.0563 -10.7422 -10.7422 -10.6098 -10.6098 -8.6536 -8.6536 -8.5778 -8.5778 -7.2631 -7.2631 -7.2089 -7.2089 -7.1448 -7.1448 -7.1299 -7.1299 -6.3653 -6.3653 -6.3618 -6.3618 -6.0924 -6.0924 -5.9859 -5.9859 -5.2375 -5.2375 -5.0630 -5.0630 -3.7601 -3.7601 -3.7007 -3.7007 -3.2998 -3.2998 -3.2395 -3.2395 -3.1120 -3.1120 -3.0702 -3.0702 -2.8730 -2.8730 -2.6653 -2.6653 -2.5967 -2.5967 -2.4306 -2.4306 -2.2377 -2.2377 -2.1890 -2.1890 -1.8305 -1.8305 -1.6025 -1.6025 -0.5356 -0.5356 -0.4908 -0.4908 0.1225 0.1225 0.2919 0.2919 0.4108 0.4108 0.6047 0.6047 0.7732 0.7732 0.9179 0.9179 1.1049 1.1049 1.2143 1.2143 5.8396 5.8396 6.1356 6.1356 7.1858 7.1858 7.2439 7.2439 8.4744 8.4744 8.5777 8.5777 9.1833 9.1833 9.4415 9.4415 9.6285 9.6285 10.7252 10.7252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.3783 ( 10919 PWs) bands (ev): -25.3117 -25.3117 -25.2914 -25.2914 -24.8304 -24.8304 -24.8250 -24.8250 -23.5406 -23.5406 -23.5292 -23.5292 -23.2361 -23.2361 -23.2250 -23.2250 -13.4140 -13.4140 -13.3985 -13.3985 -13.1178 -13.1178 -13.0382 -13.0382 -10.6880 -10.6880 -10.6660 -10.6660 -8.6170 -8.6170 -8.6126 -8.6126 -7.2784 -7.2784 -7.2080 -7.2080 -7.1458 -7.1458 -7.1267 -7.1267 -6.3601 -6.3601 -6.3407 -6.3407 -6.0965 -6.0965 -5.9934 -5.9934 -5.2499 -5.2499 -5.0513 -5.0513 -3.7588 -3.7588 -3.6966 -3.6966 -3.3038 -3.3038 -3.2305 -3.2305 -3.1091 -3.1091 -3.0810 -3.0810 -2.8118 -2.8118 -2.6744 -2.6744 -2.5804 -2.5804 -2.5182 -2.5182 -2.2349 -2.2349 -2.1848 -2.1848 -1.8655 -1.8655 -1.5763 -1.5763 -0.5196 -0.5196 -0.4803 -0.4803 0.1262 0.1262 0.2422 0.2422 0.4029 0.4029 0.5825 0.5825 0.8249 0.8249 0.9204 0.9204 1.0660 1.0660 1.2711 1.2711 5.8501 5.8501 6.1313 6.1313 7.1316 7.1316 7.2812 7.2812 8.5860 8.5860 8.6387 8.6387 9.1542 9.1542 9.4647 9.4647 9.7954 9.7954 10.4682 10.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5269 0.2321 ( 10916 PWs) bands (ev): -25.3215 -25.3215 -25.2802 -25.2802 -24.8329 -24.8329 -24.8223 -24.8223 -23.5471 -23.5471 -23.5244 -23.5244 -23.2414 -23.2414 -23.2193 -23.2193 -13.4023 -13.4023 -13.4002 -13.4002 -13.1604 -13.1604 -13.0575 -13.0575 -10.6665 -10.6665 -10.6295 -10.6295 -8.6254 -8.6254 -8.5854 -8.5854 -7.3094 -7.3094 -7.2048 -7.2048 -7.1325 -7.1325 -7.0726 -7.0726 -6.3641 -6.3641 -6.3205 -6.3205 -6.0807 -6.0807 -5.9848 -5.9848 -5.3054 -5.3054 -5.0584 -5.0584 -3.7519 -3.7519 -3.6957 -3.6957 -3.2979 -3.2979 -3.1888 -3.1888 -3.1079 -3.1079 -3.0313 -3.0313 -2.8152 -2.8152 -2.7347 -2.7347 -2.5703 -2.5703 -2.5104 -2.5104 -2.2602 -2.2602 -2.1603 -2.1603 -1.9270 -1.9270 -1.5912 -1.5912 -0.5563 -0.5563 -0.5284 -0.5284 0.0309 0.0309 0.1907 0.1907 0.3451 0.3451 0.6181 0.6181 0.8354 0.8354 0.9579 0.9579 1.1072 1.1072 1.3497 1.3497 5.8441 5.8441 6.1606 6.1606 7.1845 7.1845 7.2429 7.2429 8.8253 8.8253 8.8333 8.8333 8.9265 8.9265 9.3525 9.3525 9.9230 9.9230 9.9667 9.9667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5269 0.4944 ( 10925 PWs) bands (ev): -25.3114 -25.3114 -25.2908 -25.2908 -24.8302 -24.8302 -24.8249 -24.8249 -23.5408 -23.5408 -23.5295 -23.5295 -23.2363 -23.2363 -23.2252 -23.2252 -13.4012 -13.4012 -13.3995 -13.3995 -13.1366 -13.1366 -13.0850 -13.0850 -10.6570 -10.6570 -10.6384 -10.6384 -8.6140 -8.6140 -8.5941 -8.5941 -7.2666 -7.2666 -7.1994 -7.1994 -7.1362 -7.1362 -7.1197 -7.1197 -6.3527 -6.3527 -6.3328 -6.3328 -6.0576 -6.0576 -6.0074 -6.0074 -5.2569 -5.2569 -5.1332 -5.1332 -3.7551 -3.7551 -3.6941 -3.6941 -3.2618 -3.2618 -3.2179 -3.2179 -3.0838 -3.0838 -3.0542 -3.0542 -2.8198 -2.8198 -2.7020 -2.7020 -2.5656 -2.5656 -2.4667 -2.4667 -2.2388 -2.2388 -2.1883 -2.1883 -1.8599 -1.8599 -1.6879 -1.6879 -0.5667 -0.5667 -0.5429 -0.5429 0.1123 0.1123 0.1907 0.1907 0.4454 0.4454 0.6397 0.6397 0.6976 0.6976 0.8948 0.8948 1.1223 1.1223 1.2681 1.2681 5.9300 5.9300 6.0897 6.0897 7.2029 7.2029 7.2391 7.2391 8.7073 8.7073 8.7854 8.7854 9.1036 9.1036 9.3969 9.3969 9.9314 9.9314 10.5061 10.5062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 10914 PWs) bands (ev): -25.2996 -25.2996 -25.2996 -25.2996 -24.8301 -24.8301 -24.8301 -24.8301 -23.5381 -23.5381 -23.5381 -23.5381 -23.2271 -23.2271 -23.2271 -23.2271 -13.4274 -13.4274 -13.4274 -13.4274 -13.0468 -13.0468 -13.0468 -13.0468 -10.6513 -10.6513 -10.6513 -10.6513 -8.6642 -8.6642 -8.6642 -8.6642 -7.2660 -7.2660 -7.2660 -7.2660 -7.1097 -7.1097 -7.1097 -7.1097 -6.4078 -6.4078 -6.4078 -6.4078 -6.0427 -6.0427 -6.0427 -6.0427 -5.0879 -5.0879 -5.0879 -5.0879 -3.7142 -3.7142 -3.7142 -3.7142 -3.2404 -3.2404 -3.2404 -3.2404 -3.1305 -3.1305 -3.1305 -3.1305 -2.8978 -2.8978 -2.8978 -2.8978 -2.4942 -2.4942 -2.4942 -2.4942 -2.2040 -2.2040 -2.2040 -2.2040 -1.6675 -1.6675 -1.6675 -1.6675 -0.4420 -0.4420 -0.4420 -0.4420 0.0709 0.0709 0.0709 0.0709 0.5778 0.5778 0.5778 0.5778 0.9871 0.9871 0.9871 0.9871 1.1214 1.1214 1.1214 1.1214 5.8857 5.8857 5.8857 5.8857 7.2588 7.2588 7.2588 7.2588 8.5457 8.5457 8.5457 8.5457 9.5194 9.5194 9.5194 9.5194 9.8347 9.8347 9.8347 9.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2622 ( 10942 PWs) bands (ev): -25.2993 -25.2993 -25.2993 -25.2993 -24.8307 -24.8307 -24.8307 -24.8307 -23.5371 -23.5371 -23.5371 -23.5371 -23.2278 -23.2278 -23.2278 -23.2278 -13.4262 -13.4262 -13.4262 -13.4262 -13.0483 -13.0483 -13.0482 -13.0482 -10.6525 -10.6525 -10.6523 -10.6523 -8.6592 -8.6592 -8.6590 -8.6590 -7.2529 -7.2529 -7.2523 -7.2523 -7.1407 -7.1407 -7.1386 -7.1386 -6.3706 -6.3706 -6.3700 -6.3700 -6.0607 -6.0607 -6.0579 -6.0579 -5.1082 -5.1082 -5.1052 -5.1052 -3.7519 -3.7519 -3.7512 -3.7512 -3.2102 -3.2102 -3.2079 -3.2079 -3.1371 -3.1371 -3.1348 -3.1348 -2.7746 -2.7746 -2.7742 -2.7742 -2.5657 -2.5657 -2.5656 -2.5656 -2.2124 -2.2124 -2.2099 -2.2099 -1.7071 -1.7071 -1.6956 -1.6956 -0.4318 -0.4318 -0.4247 -0.4247 0.0692 0.0692 0.1530 0.1530 0.5083 0.5083 0.5127 0.5127 0.9843 0.9843 1.0412 1.0412 1.1058 1.1058 1.1147 1.1147 5.8835 5.8835 5.8860 5.8860 7.2083 7.2083 7.2160 7.2160 8.5470 8.5470 8.5494 8.5494 9.6481 9.6481 9.6489 9.6489 10.0653 10.0653 10.0819 10.0819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.1161 ( 10918 PWs) bands (ev): -25.2992 -25.2992 -25.2992 -25.2992 -24.8300 -24.8300 -24.8300 -24.8300 -23.5383 -23.5383 -23.5383 -23.5383 -23.2273 -23.2273 -23.2273 -23.2273 -13.4250 -13.4250 -13.4249 -13.4249 -13.0744 -13.0744 -13.0743 -13.0743 -10.6279 -10.6279 -10.6279 -10.6279 -8.6494 -8.6494 -8.6493 -8.6493 -7.2696 -7.2696 -7.2695 -7.2695 -7.1003 -7.1003 -7.0986 -7.0986 -6.3753 -6.3753 -6.3734 -6.3734 -6.0212 -6.0212 -6.0207 -6.0207 -5.1585 -5.1585 -5.1553 -5.1553 -3.7046 -3.7046 -3.7021 -3.7021 -3.2220 -3.2220 -3.2216 -3.2216 -3.1159 -3.1159 -3.1116 -3.1116 -2.8591 -2.8591 -2.8584 -2.8584 -2.4974 -2.4974 -2.4974 -2.4974 -2.2095 -2.2095 -2.2081 -2.2081 -1.7338 -1.7338 -1.7251 -1.7251 -0.5093 -0.5093 -0.4769 -0.4769 0.0186 0.0186 0.0642 0.0642 0.4753 0.4753 0.5764 0.5764 0.9678 0.9678 0.9745 0.9745 1.1665 1.1665 1.1666 1.1666 5.9619 5.9619 5.9825 5.9825 7.2653 7.2653 7.2739 7.2739 8.7048 8.7048 8.7092 8.7092 9.5115 9.5115 9.5190 9.5190 9.8393 9.8393 9.8393 9.8393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634 0.1461 ( 10914 PWs) bands (ev): -25.2989 -25.2989 -25.2989 -25.2989 -24.8305 -24.8305 -24.8305 -24.8305 -23.5374 -23.5374 -23.5374 -23.5374 -23.2280 -23.2280 -23.2280 -23.2280 -13.4264 -13.4264 -13.4263 -13.4263 -13.0724 -13.0724 -13.0723 -13.0723 -10.6304 -10.6304 -10.6304 -10.6304 -8.6476 -8.6476 -8.6472 -8.6472 -7.2443 -7.2443 -7.2433 -7.2433 -7.1288 -7.1288 -7.1286 -7.1286 -6.3733 -6.3733 -6.3709 -6.3709 -6.0291 -6.0291 -6.0274 -6.0274 -5.1344 -5.1344 -5.1332 -5.1332 -3.7563 -3.7563 -3.7518 -3.7518 -3.1961 -3.1961 -3.1933 -3.1933 -3.1143 -3.1143 -3.1127 -3.1127 -2.7862 -2.7862 -2.7844 -2.7844 -2.5733 -2.5733 -2.5694 -2.5694 -2.2160 -2.2160 -2.2121 -2.2121 -1.7254 -1.7254 -1.7035 -1.7035 -0.5194 -0.5194 -0.4818 -0.4818 0.1703 0.1703 0.1754 0.1754 0.4158 0.4158 0.5179 0.5179 0.8774 0.8774 0.9115 0.9115 1.1156 1.1156 1.1710 1.1710 5.9558 5.9558 5.9796 5.9796 7.2904 7.2904 7.2924 7.2924 8.6906 8.6906 8.6995 8.6995 9.6051 9.6051 9.6126 9.6126 10.1184 10.1184 10.1317 10.1317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.3783 ( 10912 PWs) bands (ev): -25.2989 -25.2989 -25.2989 -25.2989 -24.8305 -24.8305 -24.8305 -24.8305 -23.5373 -23.5373 -23.5373 -23.5373 -23.2280 -23.2280 -23.2280 -23.2280 -13.4263 -13.4263 -13.4263 -13.4263 -13.0724 -13.0724 -13.0723 -13.0723 -10.6308 -10.6308 -10.6307 -10.6307 -8.6449 -8.6449 -8.6446 -8.6446 -7.2546 -7.2546 -7.2540 -7.2540 -7.1282 -7.1282 -7.1265 -7.1265 -6.3507 -6.3507 -6.3505 -6.3505 -6.0425 -6.0425 -6.0399 -6.0399 -5.1379 -5.1379 -5.1360 -5.1360 -3.7486 -3.7486 -3.7465 -3.7465 -3.1954 -3.1954 -3.1934 -3.1934 -3.1115 -3.1115 -3.1091 -3.1091 -2.7637 -2.7637 -2.7637 -2.7637 -2.6080 -2.6080 -2.6070 -2.6070 -2.2158 -2.2158 -2.2129 -2.2129 -1.7307 -1.7307 -1.7166 -1.7166 -0.4916 -0.4916 -0.4807 -0.4807 0.0783 0.0783 0.1764 0.1764 0.4274 0.4274 0.4840 0.4840 0.9275 0.9275 0.9693 0.9693 1.1473 1.1473 1.1974 1.1974 5.9291 5.9291 5.9333 5.9333 7.2697 7.2697 7.2794 7.2794 8.7112 8.7112 8.7159 8.7159 9.5147 9.5147 9.5148 9.5148 10.2579 10.2579 10.2659 10.2659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5269 0.2321 ( 10936 PWs) bands (ev): -25.2988 -25.2988 -25.2988 -25.2988 -24.8298 -24.8298 -24.8298 -24.8298 -23.5386 -23.5386 -23.5386 -23.5386 -23.2275 -23.2275 -23.2275 -23.2275 -13.4254 -13.4254 -13.4254 -13.4254 -13.0972 -13.0972 -13.0972 -13.0972 -10.6077 -10.6077 -10.6077 -10.6077 -8.6341 -8.6341 -8.6341 -8.6341 -7.2728 -7.2728 -7.2728 -7.2728 -7.0866 -7.0866 -7.0866 -7.0866 -6.3473 -6.3473 -6.3473 -6.3473 -6.0150 -6.0150 -6.0150 -6.0150 -5.1740 -5.1740 -5.1740 -5.1740 -3.6971 -3.6971 -3.6971 -3.6971 -3.2039 -3.2039 -3.2039 -3.2039 -3.0912 -3.0912 -3.0912 -3.0912 -2.8652 -2.8652 -2.8652 -2.8652 -2.5479 -2.5479 -2.5479 -2.5479 -2.2163 -2.2163 -2.2163 -2.2163 -1.7412 -1.7412 -1.7412 -1.7412 -0.5461 -0.5461 -0.5461 -0.5461 0.0420 0.0420 0.0420 0.0420 0.4718 0.4718 0.4718 0.4718 0.9528 0.9528 0.9528 0.9528 1.2169 1.2169 1.2169 1.2169 5.9804 5.9804 5.9804 5.9804 7.3314 7.3314 7.3314 7.3314 8.9062 8.9062 8.9062 8.9062 9.4723 9.4723 9.4723 9.4723 10.0013 10.0013 10.0013 10.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5269 0.4944 ( 10912 PWs) bands (ev): -25.2985 -25.2985 -25.2985 -25.2985 -24.8303 -24.8303 -24.8303 -24.8303 -23.5376 -23.5376 -23.5376 -23.5376 -23.2281 -23.2281 -23.2281 -23.2281 -13.4242 -13.4242 -13.4242 -13.4242 -13.0989 -13.0989 -13.0987 -13.0987 -10.6082 -10.6082 -10.6082 -10.6082 -8.6334 -8.6334 -8.6330 -8.6330 -7.2443 -7.2443 -7.2434 -7.2434 -7.1176 -7.1176 -7.1171 -7.1171 -6.3440 -6.3440 -6.3407 -6.3407 -6.0124 -6.0124 -6.0105 -6.0105 -5.1907 -5.1907 -5.1876 -5.1876 -3.7505 -3.7505 -3.7449 -3.7449 -3.1803 -3.1803 -3.1781 -3.1781 -3.0834 -3.0834 -3.0802 -3.0802 -2.7614 -2.7614 -2.7586 -2.7586 -2.5896 -2.5896 -2.5874 -2.5874 -2.2180 -2.2180 -2.2138 -2.2138 -1.7786 -1.7786 -1.7507 -1.7507 -0.5669 -0.5669 -0.5344 -0.5344 0.0904 0.0904 0.1266 0.1266 0.4845 0.4845 0.5660 0.5660 0.7422 0.7422 0.8277 0.8277 1.1737 1.1737 1.2262 1.2262 6.0215 6.0215 6.0582 6.0582 7.3249 7.3249 7.3282 7.3282 8.8553 8.8553 8.8699 8.8699 9.6024 9.6024 9.6043 9.6043 10.2904 10.2904 10.2956 10.2956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.7337 ev ! total energy = -558.56980547 Ry Harris-Foulkes estimate = -558.56980547 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -390.96237303 Ry hartree contribution = 239.91563261 Ry xc contribution = -129.64737351 Ry ewald contribution = -277.87569154 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CBrF2.save init_run : 3.12s CPU 3.25s WALL ( 1 calls) electrons : 107.06s CPU 108.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.82s CPU 2.90s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 95.02s CPU 96.15s WALL ( 10 calls) sum_band : 11.59s CPU 11.76s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 0.23s CPU 0.24s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.16s WALL ( 441 calls) cegterg : 93.58s CPU 94.64s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 210 calls) addusdens : 0.20s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 54.60s CPU 55.60s WALL ( 889 calls) s_psi : 2.94s CPU 2.98s WALL ( 889 calls) g_psi : 0.08s CPU 0.08s WALL ( 658 calls) cdiaghg : 27.24s CPU 27.23s WALL ( 847 calls) cegterg:over : 4.48s CPU 4.55s WALL ( 658 calls) cegterg:upda : 2.81s CPU 2.76s WALL ( 658 calls) cegterg:last : 1.09s CPU 1.14s WALL ( 210 calls) cdiaghg:chol : 1.18s CPU 1.14s WALL ( 847 calls) cdiaghg:inve : 0.88s CPU 0.87s WALL ( 847 calls) cdiaghg:para : 1.98s CPU 2.05s WALL ( 1694 calls) Called by h_psi: h_psi:vloc : 47.81s CPU 48.79s WALL ( 889 calls) h_psi:vnl : 6.65s CPU 6.66s WALL ( 889 calls) add_vuspsi : 2.74s CPU 2.67s WALL ( 889 calls) General routines calbec : 5.22s CPU 5.33s WALL ( 1099 calls) fft : 0.24s CPU 0.25s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 54.32s CPU 55.46s WALL ( 323856 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 38.34s CPU 39.25s WALL ( 324240 calls) PWSCF : 1m58.41s CPU 2m 4.37s WALL This run was terminated on: 5:56:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=