Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:18 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 53 43 11 3308 2440 347 Max 56 44 12 3315 2470 358 Sum 3819 3135 857 238547 176787 25469 bravais-lattice index = 14 lattice parameter (alat) = 12.6234 a.u. unit-cell volume = 3704.1303 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.623370 celldm(2)= 1.235030 celldm(3)= 1.491018 celldm(4)= 0.000000 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 1.235030 0.000000 ) a(3) = ( 0.000000 0.000000 1.491018 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.809697 -0.000000 ) b(3) = ( 0.000000 0.000000 0.670683 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7455090 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6175150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7455090 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6175150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7455090 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6175150 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7455090 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6175150 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2235609), wk = 0.0416667 k( 3) = ( 0.0000000 0.2024242 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2024242 0.2235609), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4048485 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4048485 0.2235609), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2235609), wk = 0.0833333 k( 9) = ( 0.2500000 0.2024242 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2024242 0.2235609), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4048485 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4048485 0.2235609), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2235609), wk = 0.0416667 k( 15) = ( -0.5000000 0.2024242 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2024242 0.2235609), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4048485 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4048485 0.2235609), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 238547 G-vectors FFT dimensions: ( 64, 80, 96) Smooth grid: 176787 G-vectors FFT dimensions: ( 60, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 642, 124) NL pseudopotentials 1.49 Mb ( 321, 304) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.03 Mb ( 3315) G-vector shells 0.01 Mb ( 1684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 642, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.25 Mb ( 10240, 8) Initial potential from superposition of free atoms starting charge 103.99737, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 1.4 total cpu time spent up to now is 29.4 secs total energy = -437.97367550 Ry Harris-Foulkes estimate = -438.42976038 Ry estimated scf accuracy < 0.64758261 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.2 secs total energy = -438.11031299 Ry Harris-Foulkes estimate = -438.40253445 Ry estimated scf accuracy < 0.57253882 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.5 secs total energy = -438.23980700 Ry Harris-Foulkes estimate = -438.24174111 Ry estimated scf accuracy < 0.00691402 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 4.4 total cpu time spent up to now is 75.2 secs total energy = -438.24143028 Ry Harris-Foulkes estimate = -438.24149133 Ry estimated scf accuracy < 0.00035580 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 2.8 total cpu time spent up to now is 89.4 secs total energy = -438.24150207 Ry Harris-Foulkes estimate = -438.24150195 Ry estimated scf accuracy < 0.00001856 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.7 total cpu time spent up to now is 104.3 secs total energy = -438.24150957 Ry Harris-Foulkes estimate = -438.24150819 Ry estimated scf accuracy < 0.00000183 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.3 total cpu time spent up to now is 118.8 secs total energy = -438.24151158 Ry Harris-Foulkes estimate = -438.24151054 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 133.0 secs total energy = -438.24151247 Ry Harris-Foulkes estimate = -438.24151208 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.0 secs total energy = -438.24151331 Ry Harris-Foulkes estimate = -438.24151327 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 165.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22121 PWs) bands (ev): -12.6331 -12.6331 -12.3248 -12.3248 -12.3203 -12.3203 -12.3028 -12.3028 -11.8222 -11.8222 -11.7472 -11.7472 -11.6758 -11.6758 -11.6661 -11.6661 -11.6572 -11.6572 -11.6272 -11.6272 -11.5897 -11.5897 -11.5080 -11.5080 -6.4222 -6.4222 -6.0580 -6.0580 -5.9655 -5.9655 -5.8344 -5.8344 -2.1047 -2.1047 -1.8001 -1.8001 -1.7375 -1.7375 -1.6866 -1.6866 -1.6535 -1.6535 -1.5089 -1.5089 -1.4504 -1.4504 -1.3024 -1.3024 -1.0538 -1.0538 -0.6413 -0.6413 -0.5441 -0.5441 -0.4123 -0.4123 -0.1824 -0.1824 0.0265 0.0265 0.1774 0.1774 0.1820 0.1820 0.3285 0.3285 0.3914 0.3914 0.4065 0.4065 0.5822 0.5822 0.6544 0.6544 0.7549 0.7549 0.8718 0.8718 1.0113 1.0113 1.0369 1.0369 1.1116 1.1116 1.1518 1.1518 1.1760 1.1760 1.3259 1.3259 1.4487 1.4487 1.5519 1.5519 1.5534 1.5534 1.5851 1.5851 1.7073 1.7073 1.7431 1.7431 1.8049 1.8049 4.7875 4.7875 5.3687 5.3687 5.4380 5.4380 5.4953 5.4953 5.6634 5.6634 5.8625 5.8625 5.9211 5.9211 5.9902 5.9902 6.2322 6.2322 6.3119 6.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 22142 PWs) bands (ev): -12.5719 -12.5719 -12.4168 -12.4168 -12.3230 -12.3230 -12.3208 -12.3208 -11.7418 -11.7418 -11.6948 -11.6948 -11.6843 -11.6843 -11.6724 -11.6724 -11.6681 -11.6681 -11.6197 -11.6197 -11.6009 -11.6009 -11.5594 -11.5594 -6.3329 -6.3329 -6.1509 -6.1509 -5.9379 -5.9379 -5.8726 -5.8726 -1.9815 -1.9815 -1.7615 -1.7615 -1.7401 -1.7401 -1.7317 -1.7317 -1.7216 -1.7216 -1.5797 -1.5797 -1.3251 -1.3251 -1.2379 -1.2379 -1.1277 -1.1277 -0.9482 -0.9482 -0.6282 -0.6282 -0.6046 -0.6046 0.0383 0.0383 0.1521 0.1521 0.2601 0.2601 0.3351 0.3351 0.4599 0.4599 0.5441 0.5441 0.5895 0.5895 0.6266 0.6266 0.7216 0.7216 0.7999 0.7999 0.8200 0.8200 0.8346 0.8346 0.8841 0.8841 0.9690 0.9690 1.0269 1.0269 1.0807 1.0807 1.2153 1.2153 1.4034 1.4034 1.5429 1.5429 1.5929 1.5929 1.6307 1.6307 1.6864 1.6864 1.8787 1.8787 1.8987 1.8987 5.0672 5.0672 5.2609 5.2609 5.2733 5.2733 5.3742 5.3742 5.4331 5.4331 5.7284 5.7284 5.9478 5.9478 6.0408 6.0408 6.2611 6.2611 6.3220 6.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024-0.0000 ( 22163 PWs) bands (ev): -12.6019 -12.6019 -12.4130 -12.4130 -12.2928 -12.2928 -12.2761 -12.2761 -11.8026 -11.8026 -11.7403 -11.7403 -11.6957 -11.6957 -11.6804 -11.6804 -11.6551 -11.6551 -11.6545 -11.6545 -11.5538 -11.5538 -11.5113 -11.5113 -6.3667 -6.3667 -6.0539 -6.0539 -6.0150 -6.0150 -5.8472 -5.8472 -2.0573 -2.0573 -1.8450 -1.8450 -1.7239 -1.7239 -1.6286 -1.6286 -1.6063 -1.6063 -1.5105 -1.5105 -1.4376 -1.4376 -1.2349 -1.2349 -1.1562 -1.1562 -0.6786 -0.6786 -0.6506 -0.6506 -0.4695 -0.4695 -0.0856 -0.0856 0.0257 0.0257 0.1280 0.1280 0.2280 0.2280 0.2796 0.2796 0.4332 0.4332 0.4697 0.4697 0.5747 0.5747 0.6892 0.6892 0.8145 0.8145 0.8294 0.8294 0.9666 0.9666 1.0035 1.0035 1.0620 1.0620 1.1588 1.1588 1.2485 1.2485 1.3188 1.3188 1.4067 1.4067 1.4958 1.4958 1.5581 1.5581 1.6318 1.6318 1.6710 1.6710 1.7077 1.7077 1.8086 1.8086 4.8928 4.8928 5.2775 5.2775 5.3298 5.3298 5.5320 5.5320 5.7120 5.7120 5.8539 5.8539 5.8819 5.8819 6.0381 6.0381 6.2000 6.2000 6.3128 6.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 0.2236 ( 22114 PWs) bands (ev): -12.5437 -12.5437 -12.3976 -12.3976 -12.3827 -12.3827 -12.3150 -12.3150 -11.7323 -11.7323 -11.6905 -11.6905 -11.6849 -11.6849 -11.6794 -11.6794 -11.6654 -11.6654 -11.6435 -11.6435 -11.5816 -11.5816 -11.5603 -11.5603 -6.2813 -6.2813 -6.1056 -6.1056 -6.0071 -6.0071 -5.9040 -5.9040 -1.9500 -1.9500 -1.8137 -1.8137 -1.7354 -1.7354 -1.6873 -1.6873 -1.6715 -1.6715 -1.5495 -1.5495 -1.3756 -1.3756 -1.2362 -1.2362 -1.1318 -1.1318 -0.8774 -0.8774 -0.6614 -0.6614 -0.6136 -0.6136 0.0630 0.0630 0.1944 0.1944 0.2189 0.2189 0.2957 0.2957 0.3559 0.3559 0.4858 0.4858 0.5378 0.5378 0.6530 0.6530 0.6962 0.6962 0.7343 0.7343 0.7717 0.7717 0.8666 0.8666 0.9195 0.9195 1.0561 1.0561 1.0950 1.0950 1.1914 1.1914 1.2359 1.2359 1.3970 1.3970 1.4875 1.4875 1.5686 1.5686 1.6319 1.6319 1.6573 1.6573 1.8242 1.8242 1.8710 1.8710 5.1021 5.1021 5.2349 5.2349 5.3255 5.3255 5.3986 5.3986 5.5664 5.5664 5.7507 5.7507 5.8600 5.8600 5.9614 5.9614 6.2589 6.2589 6.3217 6.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4048 0.0000 ( 22056 PWs) bands (ev): -12.5188 -12.5188 -12.5188 -12.5188 -12.2745 -12.2745 -12.2745 -12.2745 -11.7500 -11.7500 -11.7500 -11.7500 -11.7209 -11.7209 -11.7209 -11.7209 -11.6515 -11.6515 -11.6515 -11.6515 -11.5245 -11.5245 -11.5245 -11.5245 -6.2226 -6.2226 -6.2226 -6.2226 -5.9202 -5.9202 -5.9202 -5.9202 -1.9572 -1.9572 -1.9572 -1.9572 -1.5887 -1.5887 -1.5887 -1.5887 -1.5657 -1.5657 -1.5657 -1.5657 -1.3697 -1.3697 -1.3697 -1.3697 -0.9725 -0.9725 -0.9725 -0.9725 -0.6046 -0.6046 -0.6046 -0.6046 -0.0259 -0.0259 -0.0259 -0.0259 0.2546 0.2546 0.2546 0.2546 0.3222 0.3222 0.3222 0.3222 0.5888 0.5888 0.5888 0.5888 0.7523 0.7523 0.7523 0.7523 0.8673 0.8673 0.8673 0.8673 1.0365 1.0365 1.0365 1.0365 1.1937 1.1937 1.1937 1.1937 1.3566 1.3566 1.3566 1.3566 1.4879 1.4879 1.4879 1.4879 1.6404 1.6404 1.6404 1.6404 1.7514 1.7514 1.7514 1.7514 5.1349 5.1349 5.1349 5.1349 5.3591 5.3591 5.3591 5.3591 5.7568 5.7568 5.7568 5.7568 5.9996 5.9996 5.9996 5.9996 6.2486 6.2486 6.2486 6.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4048 0.2236 ( 22072 PWs) bands (ev): -12.4704 -12.4704 -12.4701 -12.4701 -12.3528 -12.3528 -12.3523 -12.3523 -11.7110 -11.7110 -11.7081 -11.7081 -11.6762 -11.6762 -11.6723 -11.6723 -11.6683 -11.6683 -11.6664 -11.6664 -11.5661 -11.5661 -11.5658 -11.5658 -6.1512 -6.1512 -6.1507 -6.1507 -6.0002 -6.0002 -5.9997 -5.9997 -1.8934 -1.8934 -1.8803 -1.8803 -1.7034 -1.7034 -1.6912 -1.6912 -1.5250 -1.5250 -1.5069 -1.5069 -1.4400 -1.4400 -1.4160 -1.4160 -0.8835 -0.8835 -0.8736 -0.8736 -0.7498 -0.7498 -0.6956 -0.6956 0.1229 0.1229 0.1761 0.1761 0.2319 0.2319 0.2517 0.2517 0.3284 0.3284 0.3652 0.3652 0.5781 0.5781 0.5816 0.5816 0.7319 0.7319 0.7498 0.7498 0.7970 0.7970 0.8306 0.8306 0.9988 0.9988 1.0459 1.0459 1.1557 1.1557 1.2022 1.2022 1.3037 1.3037 1.3546 1.3546 1.4235 1.4235 1.4634 1.4634 1.6675 1.6675 1.7573 1.7573 1.7615 1.7615 1.7821 1.7821 5.1672 5.1672 5.2066 5.2066 5.4099 5.4099 5.4305 5.4305 5.6715 5.6715 5.7391 5.7391 5.7869 5.7869 5.8707 5.8707 6.2484 6.2486 6.3853 6.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22110 PWs) bands (ev): -12.5766 -12.5766 -12.3502 -12.3502 -12.2900 -12.2900 -12.2743 -12.2743 -11.7913 -11.7913 -11.7705 -11.7705 -11.7049 -11.7049 -11.6998 -11.6998 -11.6917 -11.6917 -11.6285 -11.6285 -11.6079 -11.6079 -11.5216 -11.5216 -6.3797 -6.3797 -6.0587 -6.0587 -6.0308 -6.0308 -5.8808 -5.8808 -2.0131 -2.0131 -1.7921 -1.7921 -1.6283 -1.6283 -1.5798 -1.5798 -1.5349 -1.5349 -1.4790 -1.4790 -1.4293 -1.4293 -1.1704 -1.1704 -1.0834 -1.0834 -0.7517 -0.7517 -0.5300 -0.5300 -0.3766 -0.3766 -0.0513 -0.0513 0.0325 0.0325 0.1727 0.1727 0.2912 0.2912 0.4355 0.4355 0.4641 0.4641 0.5559 0.5559 0.6049 0.6049 0.6657 0.6657 0.7485 0.7485 0.7878 0.7878 0.8769 0.8769 1.0296 1.0296 1.0463 1.0463 1.0988 1.0988 1.1118 1.1118 1.2128 1.2128 1.3582 1.3582 1.4222 1.4222 1.4974 1.4974 1.5502 1.5502 1.6189 1.6189 1.6554 1.6554 1.7642 1.7642 4.9171 4.9171 5.2287 5.2287 5.2842 5.2842 5.4790 5.4790 5.5697 5.5697 5.7631 5.7631 5.8093 5.8093 5.8637 5.8637 6.0551 6.0551 6.2207 6.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 22128 PWs) bands (ev): -12.5198 -12.5198 -12.3811 -12.3811 -12.3279 -12.3279 -12.3027 -12.3027 -11.7667 -11.7667 -11.7275 -11.7275 -11.7166 -11.7166 -11.7026 -11.7026 -11.6793 -11.6793 -11.6156 -11.6156 -11.6042 -11.6042 -11.5623 -11.5623 -6.2956 -6.2956 -6.1213 -6.1213 -6.0193 -6.0193 -5.9306 -5.9306 -1.9027 -1.9027 -1.8050 -1.8050 -1.6938 -1.6938 -1.6601 -1.6601 -1.4634 -1.4634 -1.4333 -1.4333 -1.3221 -1.3221 -1.2449 -1.2449 -0.9984 -0.9984 -0.8466 -0.8466 -0.7038 -0.7038 -0.6171 -0.6171 0.0268 0.0268 0.0967 0.0967 0.2603 0.2603 0.3334 0.3334 0.4515 0.4515 0.4910 0.4910 0.5517 0.5517 0.6053 0.6053 0.6924 0.6924 0.7963 0.7963 0.8466 0.8466 0.9062 0.9062 0.9670 0.9670 1.0199 1.0199 1.0822 1.0822 1.1649 1.1649 1.2666 1.2666 1.3050 1.3050 1.3843 1.3843 1.4946 1.4946 1.5610 1.5610 1.6091 1.6091 1.7120 1.7120 1.7874 1.7874 4.9375 4.9375 5.0079 5.0079 5.3069 5.3069 5.4837 5.4837 5.6477 5.6477 5.7158 5.7158 5.7884 5.7884 5.8552 5.8552 5.8963 5.8963 6.1250 6.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024-0.0000 ( 22093 PWs) bands (ev): -12.5500 -12.5500 -12.3982 -12.3982 -12.2777 -12.2777 -12.2644 -12.2644 -11.7748 -11.7748 -11.7662 -11.7662 -11.7272 -11.7272 -11.6900 -11.6900 -11.6876 -11.6876 -11.6731 -11.6731 -11.5742 -11.5742 -11.5272 -11.5272 -6.3373 -6.3373 -6.1136 -6.1136 -6.0016 -6.0016 -5.8921 -5.8921 -1.9574 -1.9574 -1.7247 -1.7247 -1.7140 -1.7140 -1.5426 -1.5426 -1.4983 -1.4983 -1.4697 -1.4697 -1.4236 -1.4236 -1.2507 -1.2507 -1.0430 -1.0430 -0.7584 -0.7584 -0.5381 -0.5381 -0.3940 -0.3940 -0.0673 -0.0673 0.0145 0.0145 0.1988 0.1988 0.2332 0.2332 0.3415 0.3415 0.3897 0.3897 0.5287 0.5287 0.5713 0.5713 0.6582 0.6582 0.7454 0.7454 0.8124 0.8124 0.9100 0.9100 1.0196 1.0196 1.0640 1.0640 1.0928 1.0928 1.1738 1.1738 1.3085 1.3085 1.3838 1.3838 1.3930 1.3930 1.5022 1.5022 1.5565 1.5565 1.6295 1.6295 1.6612 1.6612 1.7201 1.7201 5.0196 5.0196 5.2209 5.2209 5.3083 5.3083 5.5027 5.5027 5.6072 5.6072 5.7034 5.7034 5.7441 5.7441 5.9121 5.9121 6.0152 6.0152 6.1484 6.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 0.2236 ( 22115 PWs) bands (ev): -12.4961 -12.4961 -12.3741 -12.3741 -12.3574 -12.3574 -12.3042 -12.3042 -11.7638 -11.7638 -11.7304 -11.7304 -11.7222 -11.7222 -11.7016 -11.7016 -11.6738 -11.6738 -11.6329 -11.6329 -11.5887 -11.5887 -11.5644 -11.5644 -6.2568 -6.2568 -6.0891 -6.0891 -6.0630 -6.0630 -5.9526 -5.9526 -1.8625 -1.8625 -1.7650 -1.7650 -1.6756 -1.6756 -1.6155 -1.6155 -1.5076 -1.5076 -1.4293 -1.4293 -1.3640 -1.3640 -1.2872 -1.2872 -0.9869 -0.9869 -0.7988 -0.7988 -0.7228 -0.7228 -0.6360 -0.6360 0.0247 0.0247 0.1763 0.1763 0.2424 0.2424 0.3404 0.3404 0.3819 0.3819 0.4526 0.4526 0.5081 0.5081 0.5554 0.5554 0.6757 0.6757 0.7351 0.7351 0.8175 0.8175 0.8703 0.8703 1.0012 1.0012 1.0773 1.0773 1.1113 1.1113 1.2133 1.2133 1.2748 1.2748 1.3489 1.3489 1.3783 1.3783 1.4871 1.4871 1.5564 1.5564 1.5913 1.5913 1.7088 1.7088 1.7530 1.7530 5.0167 5.0167 5.1163 5.1163 5.3334 5.3334 5.4900 5.4900 5.5558 5.5558 5.7024 5.7024 5.8129 5.8129 5.8553 5.8553 5.9564 5.9564 6.0819 6.0819 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 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 = 0.2500-0.4048 0.0000 ( 22108 PWs) bands (ev): -12.4810 -12.4810 -12.4810 -12.4810 -12.2638 -12.2638 -12.2638 -12.2638 -11.7518 -11.7518 -11.7518 -11.7518 -11.7305 -11.7305 -11.7305 -11.7305 -11.6853 -11.6853 -11.6853 -11.6853 -11.5446 -11.5446 -11.5446 -11.5446 -6.2307 -6.2307 -6.2307 -6.2307 -5.9390 -5.9390 -5.9390 -5.9390 -1.8372 -1.8372 -1.8372 -1.8372 -1.5824 -1.5824 -1.5824 -1.5824 -1.4402 -1.4402 -1.4402 -1.4402 -1.4081 -1.4081 -1.4081 -1.4081 -0.8926 -0.8926 -0.8926 -0.8926 -0.4934 -0.4934 -0.4934 -0.4934 0.0083 0.0083 0.0083 0.0083 0.1571 0.1571 0.1571 0.1571 0.3296 0.3296 0.3296 0.3296 0.4691 0.4691 0.4691 0.4691 0.7538 0.7538 0.7538 0.7538 0.8726 0.8726 0.8726 0.8726 1.0263 1.0263 1.0263 1.0263 1.1607 1.1607 1.1607 1.1607 1.3792 1.3792 1.3792 1.3792 1.4792 1.4792 1.4792 1.4792 1.5736 1.5736 1.5736 1.5736 1.6794 1.6794 1.6794 1.6794 5.1965 5.1965 5.1965 5.1965 5.3839 5.3839 5.3839 5.3839 5.6465 5.6465 5.6465 5.6465 5.8520 5.8520 5.8520 5.8520 5.9797 5.9797 5.9797 5.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4048 0.2236 ( 22102 PWs) bands (ev): -12.4362 -12.4362 -12.4359 -12.4359 -12.3303 -12.3303 -12.3299 -12.3299 -11.7512 -11.7512 -11.7505 -11.7505 -11.7112 -11.7112 -11.7109 -11.7109 -11.6554 -11.6554 -11.6554 -11.6554 -11.5732 -11.5732 -11.5728 -11.5728 -6.1621 -6.1621 -6.1617 -6.1617 -6.0164 -6.0164 -6.0160 -6.0160 -1.7811 -1.7811 -1.7731 -1.7731 -1.6143 -1.6143 -1.5978 -1.5978 -1.4764 -1.4764 -1.4731 -1.4731 -1.3949 -1.3949 -1.3905 -1.3905 -0.8574 -0.8574 -0.8552 -0.8552 -0.7156 -0.7156 -0.6906 -0.6906 0.1170 0.1170 0.1397 0.1397 0.2477 0.2477 0.2916 0.2916 0.3477 0.3477 0.3560 0.3560 0.5129 0.5129 0.5285 0.5285 0.6643 0.6643 0.7159 0.7159 0.8722 0.8722 0.8807 0.8807 1.0140 1.0140 1.0240 1.0240 1.1203 1.1203 1.2270 1.2270 1.3241 1.3241 1.3416 1.3416 1.4127 1.4127 1.4341 1.4341 1.5799 1.5799 1.6347 1.6347 1.6863 1.6863 1.6864 1.6864 5.1834 5.1834 5.2004 5.2004 5.3148 5.3148 5.4091 5.4091 5.6042 5.6042 5.7408 5.7408 5.7543 5.7543 5.8416 5.8416 5.9669 5.9669 6.0987 6.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22112 PWs) bands (ev): -12.4477 -12.4477 -12.4477 -12.4477 -12.2505 -12.2505 -12.2505 -12.2505 -11.7622 -11.7622 -11.7622 -11.7622 -11.7348 -11.7348 -11.7348 -11.7348 -11.7124 -11.7124 -11.7124 -11.7124 -11.5625 -11.5625 -11.5625 -11.5625 -6.2439 -6.2439 -6.2439 -6.2439 -5.9649 -5.9649 -5.9649 -5.9649 -1.7855 -1.7855 -1.7855 -1.7855 -1.7041 -1.7041 -1.7041 -1.7041 -1.3587 -1.3587 -1.3587 -1.3587 -1.2637 -1.2637 -1.2637 -1.2637 -0.7793 -0.7793 -0.7793 -0.7793 -0.4114 -0.4114 -0.4114 -0.4114 0.0841 0.0841 0.0841 0.0841 0.1995 0.1995 0.1995 0.1995 0.4088 0.4088 0.4088 0.4088 0.6255 0.6255 0.6255 0.6255 0.7190 0.7190 0.7190 0.7190 0.8301 0.8301 0.8301 0.8301 0.9895 0.9895 0.9895 0.9895 1.1309 1.1309 1.1309 1.1309 1.1966 1.1966 1.1966 1.1966 1.2962 1.2962 1.2962 1.2962 1.4986 1.4986 1.4986 1.4986 1.6445 1.6445 1.6445 1.6445 5.0641 5.0641 5.0641 5.0641 5.3299 5.3299 5.3299 5.3299 5.4647 5.4647 5.4647 5.4647 5.6836 5.6836 5.6836 5.6836 6.1267 6.1267 6.1267 6.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 22128 PWs) bands (ev): -12.4083 -12.4083 -12.4078 -12.4078 -12.3043 -12.3043 -12.3037 -12.3037 -11.7720 -11.7720 -11.7717 -11.7717 -11.7565 -11.7565 -11.7557 -11.7557 -11.6504 -11.6504 -11.6493 -11.6493 -11.5795 -11.5795 -11.5791 -11.5791 -6.1791 -6.1791 -6.1786 -6.1786 -6.0399 -6.0399 -6.0395 -6.0395 -1.7874 -1.7874 -1.7791 -1.7791 -1.6499 -1.6499 -1.6402 -1.6402 -1.3475 -1.3475 -1.3469 -1.3469 -1.2400 -1.2400 -1.2151 -1.2151 -0.8288 -0.8288 -0.7911 -0.7911 -0.6048 -0.6048 -0.5977 -0.5977 0.0626 0.0626 0.0978 0.0978 0.2115 0.2115 0.2494 0.2494 0.3645 0.3645 0.3994 0.3994 0.5032 0.5032 0.5180 0.5180 0.8160 0.8160 0.8511 0.8511 0.9103 0.9103 0.9312 0.9312 1.0175 1.0175 1.0773 1.0773 1.1326 1.1326 1.1407 1.1407 1.1893 1.1893 1.2587 1.2587 1.3364 1.3364 1.3937 1.3937 1.4731 1.4731 1.4802 1.4802 1.6013 1.6013 1.6200 1.6200 4.9564 4.9564 4.9681 4.9681 5.3395 5.3395 5.3603 5.3603 5.4470 5.4470 5.4929 5.4929 5.6835 5.6835 5.7901 5.7901 5.9439 5.9439 6.0942 6.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 0.0000 ( 22132 PWs) bands (ev): -12.4412 -12.4412 -12.4412 -12.4412 -12.2548 -12.2548 -12.2548 -12.2548 -11.7695 -11.7695 -11.7695 -11.7695 -11.7313 -11.7313 -11.7313 -11.7313 -11.7089 -11.7089 -11.7089 -11.7089 -11.5662 -11.5662 -11.5662 -11.5662 -6.2405 -6.2405 -6.2405 -6.2405 -5.9620 -5.9620 -5.9620 -5.9620 -1.7389 -1.7389 -1.7389 -1.7389 -1.6559 -1.6559 -1.6559 -1.6559 -1.3996 -1.3996 -1.3996 -1.3996 -1.2870 -1.2870 -1.2870 -1.2870 -0.7934 -0.7934 -0.7934 -0.7934 -0.3480 -0.3480 -0.3480 -0.3480 0.0244 0.0244 0.0244 0.0244 0.1223 0.1223 0.1223 0.1223 0.4208 0.4208 0.4208 0.4208 0.4963 0.4963 0.4963 0.4963 0.6563 0.6563 0.6563 0.6563 0.8653 0.8653 0.8653 0.8653 0.9954 0.9954 0.9954 0.9954 1.1378 1.1378 1.1378 1.1378 1.2439 1.2439 1.2439 1.2439 1.3880 1.3880 1.3880 1.3880 1.5213 1.5213 1.5213 1.5213 1.6588 1.6588 1.6588 1.6588 5.1341 5.1341 5.1341 5.1341 5.3471 5.3471 5.3471 5.3471 5.5104 5.5104 5.5104 5.5104 5.6883 5.6883 5.6883 5.6883 6.0036 6.0036 6.0036 6.0036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 0.2236 ( 22126 PWs) bands (ev): -12.4020 -12.4020 -12.4016 -12.4016 -12.3060 -12.3060 -12.3056 -12.3056 -11.7813 -11.7813 -11.7812 -11.7812 -11.7554 -11.7554 -11.7551 -11.7551 -11.6464 -11.6464 -11.6456 -11.6456 -11.5811 -11.5811 -11.5807 -11.5807 -6.1755 -6.1755 -6.1752 -6.1752 -6.0365 -6.0365 -6.0362 -6.0362 -1.7361 -1.7361 -1.7281 -1.7281 -1.5892 -1.5892 -1.5828 -1.5828 -1.4111 -1.4111 -1.4014 -1.4014 -1.2862 -1.2862 -1.2767 -1.2767 -0.8146 -0.8146 -0.7886 -0.7886 -0.6109 -0.6109 -0.6031 -0.6031 0.0378 0.0378 0.0580 0.0580 0.2790 0.2790 0.2994 0.2994 0.3860 0.3860 0.4019 0.4019 0.4910 0.4910 0.5029 0.5029 0.6954 0.6954 0.7189 0.7189 0.8634 0.8634 0.8753 0.8753 1.0387 1.0387 1.0511 1.0511 1.1407 1.1407 1.1539 1.1539 1.2299 1.2299 1.2682 1.2682 1.3687 1.3687 1.3904 1.3904 1.5134 1.5134 1.5518 1.5518 1.6250 1.6250 1.6347 1.6347 5.0000 5.0000 5.0125 5.0125 5.3051 5.3051 5.3157 5.3157 5.5636 5.5636 5.5844 5.5844 5.6958 5.6958 5.7855 5.7855 5.8835 5.8835 6.0177 6.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4048 0.0000 ( 22060 PWs) bands (ev): -12.4342 -12.4342 -12.4342 -12.4342 -12.2597 -12.2597 -12.2597 -12.2597 -11.7753 -11.7753 -11.7753 -11.7753 -11.7293 -11.7293 -11.7293 -11.7293 -11.7053 -11.7053 -11.7053 -11.7053 -11.5701 -11.5701 -11.5701 -11.5701 -6.2371 -6.2371 -6.2371 -6.2371 -5.9591 -5.9591 -5.9591 -5.9591 -1.6849 -1.6849 -1.6849 -1.6849 -1.5749 -1.5749 -1.5749 -1.5749 -1.4749 -1.4749 -1.4749 -1.4749 -1.3147 -1.3147 -1.3147 -1.3147 -0.8055 -0.8055 -0.8055 -0.8055 -0.3033 -0.3033 -0.3033 -0.3033 0.0249 0.0249 0.0249 0.0249 0.1735 0.1735 0.1735 0.1735 0.2178 0.2178 0.2178 0.2178 0.3338 0.3338 0.3338 0.3338 0.7333 0.7333 0.7333 0.7333 0.8359 0.8359 0.8359 0.8359 1.0322 1.0322 1.0322 1.0322 1.2022 1.2022 1.2022 1.2022 1.2033 1.2033 1.2033 1.2033 1.4707 1.4707 1.4707 1.4707 1.6052 1.6052 1.6052 1.6052 1.6224 1.6224 1.6224 1.6224 5.2529 5.2529 5.2529 5.2529 5.2919 5.2919 5.2919 5.2919 5.6078 5.6078 5.6078 5.6078 5.7555 5.7555 5.7555 5.7555 5.8039 5.8039 5.8039 5.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4048 0.2236 ( 22140 PWs) bands (ev): -12.3950 -12.3950 -12.3950 -12.3950 -12.3082 -12.3082 -12.3082 -12.3082 -11.7885 -11.7885 -11.7885 -11.7885 -11.7566 -11.7566 -11.7566 -11.7566 -11.6418 -11.6418 -11.6418 -11.6418 -11.5829 -11.5829 -11.5829 -11.5829 -6.1718 -6.1718 -6.1718 -6.1718 -6.0330 -6.0330 -6.0330 -6.0330 -1.6477 -1.6477 -1.6477 -1.6477 -1.5236 -1.5236 -1.5236 -1.5236 -1.4686 -1.4686 -1.4686 -1.4686 -1.3603 -1.3603 -1.3603 -1.3603 -0.8031 -0.8031 -0.8031 -0.8031 -0.6227 -0.6227 -0.6227 -0.6227 0.1237 0.1237 0.1237 0.1237 0.2405 0.2405 0.2405 0.2405 0.3622 0.3622 0.3622 0.3622 0.4906 0.4906 0.4906 0.4906 0.6663 0.6663 0.6663 0.6663 0.8249 0.8249 0.8249 0.8249 1.0369 1.0369 1.0369 1.0369 1.1505 1.1505 1.1505 1.1505 1.2506 1.2506 1.2506 1.2506 1.3705 1.3705 1.3705 1.3705 1.6014 1.6014 1.6014 1.6014 1.6519 1.6519 1.6519 1.6519 5.1377 5.1377 5.1377 5.1377 5.1923 5.1923 5.1923 5.1923 5.6014 5.6014 5.6014 5.6014 5.7734 5.7734 5.7734 5.7734 5.9747 5.9747 5.9747 5.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0285 ev ! total energy = -438.24151350 Ry Harris-Foulkes estimate = -438.24151348 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.31229920 Ry hartree contribution = 60.25309571 Ry xc contribution = -153.04613662 Ry ewald contribution = -306.13617339 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SbBr3.save init_run : 4.42s CPU 4.58s WALL ( 1 calls) electrons : 156.77s CPU 158.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.99s CPU 4.09s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 136.47s CPU 137.63s WALL ( 11 calls) sum_band : 19.19s CPU 19.39s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 0.91s CPU 0.95s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.37s WALL ( 414 calls) cegterg : 132.32s CPU 133.37s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.29s WALL ( 198 calls) addusdens : 0.61s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 93.34s CPU 94.24s WALL ( 733 calls) s_psi : 7.01s CPU 7.07s WALL ( 733 calls) g_psi : 0.17s CPU 0.17s WALL ( 517 calls) cdiaghg : 18.21s CPU 18.23s WALL ( 697 calls) cegterg:over : 6.30s CPU 6.30s WALL ( 517 calls) cegterg:upda : 4.58s CPU 4.64s WALL ( 517 calls) cegterg:last : 1.88s CPU 1.94s WALL ( 198 calls) cdiaghg:chol : 0.84s CPU 0.86s WALL ( 697 calls) cdiaghg:inve : 0.59s CPU 0.61s WALL ( 697 calls) cdiaghg:para : 1.33s CPU 1.26s WALL ( 1394 calls) Called by h_psi: h_psi:vloc : 80.24s CPU 81.10s WALL ( 733 calls) h_psi:vnl : 12.79s CPU 12.84s WALL ( 733 calls) add_vuspsi : 6.22s CPU 6.24s WALL ( 733 calls) General routines calbec : 8.86s CPU 8.91s WALL ( 931 calls) fft : 0.23s CPU 0.27s WALL ( 335 calls) ffts : 0.04s CPU 0.06s WALL ( 88 calls) fftw : 90.14s CPU 91.10s WALL ( 323168 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 46.12s CPU 46.84s WALL ( 323591 calls) PWSCF : 2m50.17s CPU 2m55.32s WALL This run was terminated on: 4:24:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=