Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:18 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 39 10 3160 2337 333 Max 49 40 11 3168 2360 343 Sum 3471 2833 783 227699 168943 24451 bravais-lattice index = 14 lattice parameter (alat) = 10.6524 a.u. unit-cell volume = 3537.2447 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 10.652385 celldm(2)= 1.574242 celldm(3)= 1.952457 celldm(4)= 0.305861 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 1.574242 0.000000 ) a(3) = ( 0.000000 0.597181 1.858887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.635227 -0.204071 ) b(3) = ( 0.000000 0.000000 0.537956 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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 ) ( 0.2985907 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9294437 ) 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 ) ( -0.2985907 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9294437 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1793187), wk = 0.0555556 k( 3) = ( 0.0000000 0.2117422 -0.0680237), wk = 0.0555556 k( 4) = ( 0.0000000 0.2117422 0.1112950), wk = 0.0555556 k( 5) = ( 0.0000000 0.2117422 -0.2473425), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1793187), wk = 0.1111111 k( 8) = ( 0.2500000 0.2117422 -0.0680237), wk = 0.1111111 k( 9) = ( 0.2500000 0.2117422 0.1112950), wk = 0.1111111 k( 10) = ( 0.2500000 0.2117422 -0.2473425), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1793187), wk = 0.0555556 k( 13) = ( -0.5000000 0.2117422 -0.0680237), wk = 0.0555556 k( 14) = ( -0.5000000 0.2117422 0.1112950), wk = 0.0555556 k( 15) = ( -0.5000000 0.2117422 -0.2473425), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 227699 G-vectors FFT dimensions: ( 54, 90, 108) Smooth grid: 168943 G-vectors FFT dimensions: ( 48, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 600, 164) NL pseudopotentials 1.39 Mb ( 300, 304) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3165) G-vector shells 0.02 Mb ( 3116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.01 Mb ( 600, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.52 Mb ( 304, 2, 164) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.98887, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 61.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.1 secs total energy = -1042.78205390 Ry Harris-Foulkes estimate = -1043.04111370 Ry estimated scf accuracy < 0.40040219 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 3.3 total cpu time spent up to now is 62.7 secs total energy = -1042.82779219 Ry Harris-Foulkes estimate = -1043.00918778 Ry estimated scf accuracy < 0.33797601 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 79.4 secs total energy = -1042.91458333 Ry Harris-Foulkes estimate = -1042.92786859 Ry estimated scf accuracy < 0.02863230 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 2.5 total cpu time spent up to now is 96.8 secs total energy = -1042.92064498 Ry Harris-Foulkes estimate = -1042.92175231 Ry estimated scf accuracy < 0.00237908 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.1 total cpu time spent up to now is 115.1 secs total energy = -1042.92120933 Ry Harris-Foulkes estimate = -1042.92135340 Ry estimated scf accuracy < 0.00031793 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 130.8 secs total energy = -1042.92128478 Ry Harris-Foulkes estimate = -1042.92128672 Ry estimated scf accuracy < 0.00000779 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 149.9 secs total energy = -1042.92128771 Ry Harris-Foulkes estimate = -1042.92128769 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 166.2 secs total energy = -1042.92128788 Ry Harris-Foulkes estimate = -1042.92128784 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 182.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21103 PWs) bands (ev): -13.2463 -13.2463 -13.2452 -13.2452 -13.2189 -13.2189 -13.2140 -13.2140 -13.0446 -13.0446 -13.0384 -13.0384 -13.0083 -13.0083 -12.9402 -12.9402 -12.9127 -12.9127 -12.8981 -12.8981 -12.8229 -12.8229 -12.8106 -12.8106 -12.6527 -12.6527 -12.6240 -12.6240 -12.4965 -12.4965 -12.4897 -12.4897 -12.4083 -12.4083 -12.4042 -12.4042 -12.3930 -12.3930 -12.3887 -12.3887 -12.3458 -12.3458 -12.3423 -12.3423 -11.8373 -11.8373 -11.7892 -11.7892 -11.5720 -11.5720 -11.5452 -11.5452 -11.4907 -11.4907 -11.3987 -11.3987 -11.3500 -11.3500 -11.3162 -11.3162 -11.2635 -11.2635 -11.2389 -11.2389 -4.1018 -4.1018 -4.0547 -4.0547 -3.9899 -3.9899 -3.9479 -3.9479 -1.7185 -1.7185 -1.5796 -1.5796 -1.4539 -1.4539 -1.4182 -1.4182 -1.3078 -1.3078 -1.2815 -1.2815 -1.0641 -1.0641 -0.9285 -0.9285 -0.8096 -0.8096 -0.6532 -0.6532 -0.5070 -0.5070 -0.4469 -0.4469 -0.4448 -0.4448 -0.3636 -0.3636 0.0187 0.0187 0.0188 0.0188 0.3267 0.3267 0.4685 0.4685 0.4826 0.4826 0.5694 0.5694 0.6742 0.6742 0.7568 0.7568 0.8079 0.8079 0.8900 0.8900 0.9454 0.9454 0.9566 0.9566 1.0389 1.0389 1.1031 1.1031 1.1871 1.1871 1.2662 1.2662 1.4803 1.4803 1.5056 1.5056 4.7132 4.7132 5.0528 5.0528 5.1646 5.1646 5.3844 5.3844 6.1591 6.1591 6.9325 6.9325 7.1948 7.1948 7.3079 7.3079 7.6379 7.6379 7.7691 7.7691 8.0905 8.0905 8.0988 8.0988 8.3075 8.3075 8.3678 8.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1793 ( 21089 PWs) bands (ev): -13.2461 -13.2461 -13.2455 -13.2455 -13.2175 -13.2175 -13.2150 -13.2150 -13.0446 -13.0446 -13.0419 -13.0419 -12.9884 -12.9884 -12.9536 -12.9536 -12.9121 -12.9121 -12.9052 -12.9052 -12.8184 -12.8184 -12.8127 -12.8127 -12.6465 -12.6465 -12.6323 -12.6323 -12.4945 -12.4945 -12.4912 -12.4912 -12.4072 -12.4072 -12.4052 -12.4052 -12.3917 -12.3917 -12.3896 -12.3896 -12.3451 -12.3451 -12.3433 -12.3433 -11.8236 -11.8236 -11.7996 -11.7996 -11.5746 -11.5746 -11.5617 -11.5617 -11.4626 -11.4626 -11.4148 -11.4148 -11.3279 -11.3279 -11.2966 -11.2966 -11.2780 -11.2780 -11.2600 -11.2600 -4.0912 -4.0912 -4.0677 -4.0677 -3.9819 -3.9819 -3.9609 -3.9609 -1.6852 -1.6852 -1.5975 -1.5975 -1.4776 -1.4776 -1.3851 -1.3851 -1.3576 -1.3576 -1.2762 -1.2762 -0.9711 -0.9711 -0.9257 -0.9257 -0.8067 -0.8067 -0.7300 -0.7300 -0.6168 -0.6168 -0.5691 -0.5691 -0.3128 -0.3128 -0.2866 -0.2866 0.1210 0.1210 0.1797 0.1797 0.3429 0.3429 0.4346 0.4346 0.4952 0.4952 0.5881 0.5881 0.6343 0.6343 0.7110 0.7110 0.8287 0.8287 0.8744 0.8744 0.8921 0.8921 0.9851 0.9851 1.0304 1.0304 1.0965 1.0965 1.1330 1.1330 1.2404 1.2404 1.3609 1.3609 1.4384 1.4384 4.9679 4.9679 5.1145 5.1145 5.1677 5.1677 5.3071 5.3071 6.3599 6.3599 6.7456 6.7456 7.3630 7.3630 7.5327 7.5327 7.7059 7.7059 7.7748 7.7748 7.8955 7.8955 7.9807 7.9807 8.1076 8.1076 8.2772 8.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2117-0.0680 ( 21089 PWs) bands (ev): -13.2463 -13.2463 -13.2453 -13.2453 -13.2190 -13.2190 -13.2140 -13.2140 -13.0569 -13.0569 -13.0400 -13.0400 -12.9870 -12.9870 -12.9404 -12.9404 -12.9067 -12.9067 -12.8985 -12.8985 -12.8260 -12.8260 -12.8175 -12.8175 -12.6436 -12.6436 -12.6235 -12.6235 -12.4999 -12.4999 -12.4897 -12.4897 -12.4071 -12.4071 -12.4036 -12.4036 -12.3945 -12.3945 -12.3896 -12.3896 -12.3457 -12.3457 -12.3423 -12.3423 -11.8373 -11.8373 -11.7894 -11.7894 -11.6821 -11.6821 -11.5466 -11.5466 -11.4098 -11.4098 -11.3837 -11.3837 -11.3416 -11.3416 -11.3149 -11.3149 -11.2583 -11.2583 -11.2428 -11.2428 -4.1252 -4.1252 -4.0785 -4.0785 -3.9811 -3.9811 -3.9265 -3.9265 -1.7089 -1.7089 -1.5493 -1.5493 -1.4789 -1.4789 -1.3878 -1.3878 -1.3583 -1.3583 -1.2647 -1.2647 -0.9628 -0.9628 -0.9381 -0.9381 -0.7922 -0.7922 -0.7589 -0.7589 -0.5327 -0.5327 -0.4927 -0.4927 -0.4096 -0.4096 -0.3837 -0.3837 0.0136 0.0136 0.1812 0.1812 0.4136 0.4136 0.4362 0.4362 0.5184 0.5184 0.6218 0.6218 0.6913 0.6913 0.7450 0.7450 0.8017 0.8017 0.8172 0.8172 0.9270 0.9270 0.9424 0.9424 1.0475 1.0475 1.0681 1.0681 1.1292 1.1292 1.2822 1.2822 1.3147 1.3147 1.4535 1.4535 5.0021 5.0021 5.0611 5.0611 5.1753 5.1753 5.4383 5.4383 6.1591 6.1591 6.9157 6.9157 6.9637 6.9637 7.3275 7.3275 7.4700 7.4700 8.0000 8.0000 8.0885 8.0885 8.1880 8.1880 8.2306 8.2306 8.3800 8.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2117 0.1113 ( 21070 PWs) bands (ev): -13.2459 -13.2459 -13.2453 -13.2453 -13.2178 -13.2178 -13.2152 -13.2152 -13.0507 -13.0507 -13.0466 -13.0466 -12.9792 -12.9792 -12.9470 -12.9470 -12.9088 -12.9088 -12.8999 -12.8999 -12.8246 -12.8246 -12.8176 -12.8176 -12.6415 -12.6415 -12.6263 -12.6263 -12.4963 -12.4963 -12.4931 -12.4931 -12.4063 -12.4063 -12.4042 -12.4042 -12.3930 -12.3930 -12.3908 -12.3908 -12.3449 -12.3449 -12.3433 -12.3433 -11.8239 -11.8239 -11.7999 -11.7999 -11.6364 -11.6364 -11.6186 -11.6186 -11.4042 -11.4042 -11.3583 -11.3583 -11.3324 -11.3324 -11.2942 -11.2942 -11.2790 -11.2790 -11.2585 -11.2585 -4.1125 -4.1125 -4.0903 -4.0903 -3.9648 -3.9648 -3.9375 -3.9375 -1.6735 -1.6735 -1.6008 -1.6008 -1.5247 -1.5247 -1.4224 -1.4224 -1.2898 -1.2898 -1.2160 -1.2160 -0.9327 -0.9327 -0.9114 -0.9114 -0.8553 -0.8553 -0.7534 -0.7534 -0.6221 -0.6221 -0.5806 -0.5806 -0.2944 -0.2944 -0.2793 -0.2793 -0.0324 -0.0324 0.1836 0.1836 0.3178 0.3178 0.3801 0.3801 0.4208 0.4208 0.5684 0.5684 0.6762 0.6762 0.7312 0.7312 0.8196 0.8196 0.9181 0.9181 0.9840 0.9840 1.0169 1.0169 1.0384 1.0384 1.0923 1.0923 1.2289 1.2289 1.2606 1.2606 1.3415 1.3415 1.4527 1.4527 4.9993 4.9993 5.0403 5.0403 5.1768 5.1768 5.3739 5.3739 6.3418 6.3418 6.6575 6.6575 7.2192 7.2192 7.4584 7.4584 7.6555 7.6555 7.6858 7.6858 7.7841 7.7841 8.0241 8.0241 8.1089 8.1089 8.1916 8.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2117-0.2473 ( 21078 PWs) bands (ev): -13.2459 -13.2459 -13.2455 -13.2455 -13.2177 -13.2177 -13.2152 -13.2152 -13.0559 -13.0559 -13.0413 -13.0413 -12.9712 -12.9712 -12.9538 -12.9538 -12.9074 -12.9074 -12.9028 -12.9028 -12.8258 -12.8258 -12.8160 -12.8160 -12.6378 -12.6378 -12.6308 -12.6308 -12.4982 -12.4982 -12.4912 -12.4912 -12.4064 -12.4064 -12.4039 -12.4039 -12.3938 -12.3938 -12.3901 -12.3901 -12.3449 -12.3449 -12.3433 -12.3433 -11.8237 -11.8237 -11.8000 -11.8000 -11.6757 -11.6757 -11.5631 -11.5631 -11.4164 -11.4164 -11.3698 -11.3698 -11.3239 -11.3239 -11.2935 -11.2935 -11.2812 -11.2812 -11.2574 -11.2574 -4.1145 -4.1145 -4.0900 -4.0900 -3.9672 -3.9672 -3.9400 -3.9400 -1.6819 -1.6819 -1.5890 -1.5890 -1.4740 -1.4740 -1.4273 -1.4273 -1.3387 -1.3387 -1.2539 -1.2539 -0.9074 -0.9074 -0.8592 -0.8592 -0.8386 -0.8386 -0.7972 -0.7972 -0.6217 -0.6217 -0.5909 -0.5909 -0.3146 -0.3146 -0.2975 -0.2975 0.1320 0.1320 0.1722 0.1722 0.3636 0.3636 0.3874 0.3874 0.4899 0.4899 0.5542 0.5542 0.6837 0.6837 0.7439 0.7439 0.7595 0.7595 0.8991 0.8991 0.9440 0.9440 0.9644 0.9644 0.9964 0.9964 1.0992 1.0992 1.1832 1.1832 1.2432 1.2432 1.3329 1.3329 1.4018 1.4018 5.0536 5.0536 5.0575 5.0575 5.2778 5.2778 5.3677 5.3677 6.3022 6.3022 6.7369 6.7369 7.1875 7.1875 7.3345 7.3345 7.7752 7.7752 7.8020 7.8020 7.8700 7.8700 7.9588 7.9588 8.1118 8.1118 8.2980 8.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 21106 PWs) bands (ev): -13.2540 -13.2540 -13.2352 -13.2352 -13.2269 -13.2269 -13.2073 -13.2073 -13.0452 -13.0452 -13.0399 -13.0399 -12.9761 -12.9761 -12.9337 -12.9337 -12.9122 -12.9122 -12.8951 -12.8951 -12.8239 -12.8239 -12.8149 -12.8149 -12.6441 -12.6441 -12.6210 -12.6210 -12.4955 -12.4955 -12.4903 -12.4903 -12.4080 -12.4080 -12.4053 -12.4053 -12.3930 -12.3930 -12.3902 -12.3902 -12.3443 -12.3443 -12.3415 -12.3415 -11.8387 -11.8387 -11.8084 -11.8084 -11.5521 -11.5521 -11.5341 -11.5341 -11.4659 -11.4659 -11.3941 -11.3941 -11.3648 -11.3648 -11.3260 -11.3260 -11.3031 -11.3031 -11.2623 -11.2623 -4.1473 -4.1473 -4.1115 -4.1115 -3.9802 -3.9802 -3.9364 -3.9364 -1.8112 -1.8112 -1.7084 -1.7084 -1.6248 -1.6248 -1.5569 -1.5569 -1.4440 -1.4440 -1.4000 -1.4000 -0.9576 -0.9576 -0.8308 -0.8308 -0.7904 -0.7904 -0.6807 -0.6807 -0.5579 -0.5579 -0.4694 -0.4694 -0.3416 -0.3416 -0.0556 -0.0556 0.0671 0.0671 0.2202 0.2202 0.3653 0.3653 0.4176 0.4176 0.4845 0.4845 0.5534 0.5534 0.6431 0.6431 0.7260 0.7260 0.8058 0.8058 0.8921 0.8921 0.9808 0.9808 1.0438 1.0438 1.0922 1.0922 1.1525 1.1525 1.2312 1.2312 1.2719 1.2719 1.3610 1.3610 1.4151 1.4151 5.0202 5.0202 5.0628 5.0628 5.1792 5.1792 5.3931 5.3931 6.4650 6.4650 7.0042 7.0042 7.6523 7.6523 7.6579 7.6579 7.7414 7.7414 7.8403 7.8403 8.0986 8.0986 8.2640 8.2640 8.2943 8.2943 8.4059 8.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1793 ( 21111 PWs) bands (ev): -13.2511 -13.2511 -13.2432 -13.2432 -13.2188 -13.2188 -13.2105 -13.2105 -13.0454 -13.0454 -13.0405 -13.0405 -12.9633 -12.9633 -12.9411 -12.9411 -12.9108 -12.9108 -12.9025 -12.9025 -12.8217 -12.8217 -12.8159 -12.8159 -12.6390 -12.6390 -12.6273 -12.6273 -12.4941 -12.4941 -12.4915 -12.4915 -12.4074 -12.4074 -12.4058 -12.4058 -12.3924 -12.3924 -12.3907 -12.3907 -12.3437 -12.3437 -12.3423 -12.3423 -11.8306 -11.8306 -11.8154 -11.8154 -11.5564 -11.5564 -11.5418 -11.5418 -11.4463 -11.4463 -11.4113 -11.4113 -11.3432 -11.3432 -11.3197 -11.3197 -11.3054 -11.3054 -11.2782 -11.2782 -4.1400 -4.1400 -4.1221 -4.1221 -3.9715 -3.9715 -3.9496 -3.9496 -1.7828 -1.7828 -1.7188 -1.7188 -1.6084 -1.6084 -1.5624 -1.5624 -1.5054 -1.5054 -1.4377 -1.4377 -0.8913 -0.8913 -0.8262 -0.8262 -0.7404 -0.7404 -0.6769 -0.6769 -0.5149 -0.5149 -0.4273 -0.4273 -0.3019 -0.3019 -0.1227 -0.1227 0.1135 0.1135 0.2063 0.2063 0.3242 0.3242 0.3786 0.3786 0.5041 0.5041 0.5791 0.5791 0.6539 0.6539 0.6929 0.6929 0.7483 0.7483 0.8490 0.8490 0.9324 0.9324 1.0351 1.0351 1.0893 1.0893 1.1537 1.1537 1.2020 1.2020 1.2624 1.2624 1.3592 1.3592 1.4724 1.4724 5.0650 5.0650 5.0915 5.0915 5.2593 5.2593 5.3713 5.3713 6.6241 6.6241 6.8977 6.8977 7.6367 7.6367 7.7245 7.7245 7.7863 7.7863 7.8149 7.8149 8.0169 8.0169 8.1317 8.1317 8.2177 8.2177 8.3942 8.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2117-0.0680 ( 21132 PWs) bands (ev): -13.2540 -13.2540 -13.2355 -13.2355 -13.2270 -13.2270 -13.2074 -13.2074 -13.0521 -13.0521 -13.0403 -13.0403 -12.9648 -12.9648 -12.9355 -12.9355 -12.9064 -12.9064 -12.8943 -12.8943 -12.8256 -12.8256 -12.8189 -12.8189 -12.6373 -12.6373 -12.6207 -12.6207 -12.4978 -12.4978 -12.4903 -12.4903 -12.4075 -12.4075 -12.4048 -12.4048 -12.3942 -12.3942 -12.3905 -12.3905 -12.3443 -12.3443 -12.3416 -12.3416 -11.8387 -11.8387 -11.8082 -11.8082 -11.6421 -11.6421 -11.5374 -11.5374 -11.4083 -11.4083 -11.3840 -11.3840 -11.3490 -11.3490 -11.3263 -11.3263 -11.2925 -11.2925 -11.2687 -11.2687 -4.1510 -4.1510 -4.1049 -4.1049 -3.9861 -3.9861 -3.9347 -3.9347 -1.8069 -1.8069 -1.7242 -1.7242 -1.6466 -1.6466 -1.5689 -1.5689 -1.4105 -1.4105 -1.3072 -1.3072 -0.9753 -0.9753 -0.8517 -0.8517 -0.8032 -0.8032 -0.6729 -0.6729 -0.5512 -0.5512 -0.4975 -0.4975 -0.2838 -0.2838 -0.0533 -0.0533 -0.0297 -0.0297 0.1804 0.1804 0.3547 0.3547 0.4210 0.4210 0.4699 0.4699 0.5793 0.5793 0.6558 0.6558 0.7065 0.7065 0.8435 0.8435 0.9113 0.9113 0.9717 0.9717 1.0372 1.0372 1.0689 1.0689 1.1581 1.1581 1.1906 1.1906 1.2892 1.2892 1.3521 1.3521 1.4102 1.4102 5.0332 5.0332 5.1300 5.1300 5.2752 5.2752 5.4308 5.4308 6.5277 6.5277 6.9940 6.9940 7.4213 7.4213 7.6895 7.6895 7.7233 7.7233 8.0423 8.0423 8.1442 8.1442 8.2279 8.2279 8.4166 8.4166 8.5007 8.5007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2117 0.1113 ( 21123 PWs) bands (ev): -13.2511 -13.2511 -13.2432 -13.2432 -13.2189 -13.2189 -13.2106 -13.2106 -13.0487 -13.0487 -13.0440 -13.0440 -12.9589 -12.9589 -12.9396 -12.9396 -12.9071 -12.9071 -12.8964 -12.8964 -12.8249 -12.8249 -12.8189 -12.8189 -12.6356 -12.6356 -12.6228 -12.6228 -12.4953 -12.4953 -12.4927 -12.4927 -12.4070 -12.4070 -12.4052 -12.4052 -12.3932 -12.3932 -12.3914 -12.3914 -12.3437 -12.3437 -12.3423 -12.3423 -11.8305 -11.8305 -11.8153 -11.8153 -11.6065 -11.6065 -11.5891 -11.5891 -11.4028 -11.4028 -11.3676 -11.3676 -11.3424 -11.3424 -11.3130 -11.3130 -11.3055 -11.3055 -11.2820 -11.2820 -4.1412 -4.1412 -4.1094 -4.1094 -3.9759 -3.9759 -3.9415 -3.9415 -1.7856 -1.7856 -1.7302 -1.7302 -1.6557 -1.6557 -1.5563 -1.5563 -1.4049 -1.4049 -1.3705 -1.3705 -0.9866 -0.9866 -0.8567 -0.8567 -0.7942 -0.7942 -0.6809 -0.6809 -0.5485 -0.5485 -0.4441 -0.4441 -0.2811 -0.2811 -0.1265 -0.1265 -0.0152 -0.0152 0.1525 0.1525 0.3438 0.3438 0.4065 0.4065 0.4625 0.4625 0.5416 0.5416 0.6365 0.6365 0.6836 0.6836 0.8580 0.8580 0.9038 0.9038 0.9891 0.9891 1.0698 1.0698 1.1073 1.1073 1.1747 1.1747 1.2568 1.2568 1.2919 1.2919 1.3738 1.3738 1.4955 1.4955 4.9910 4.9910 5.0725 5.0725 5.2711 5.2711 5.3652 5.3652 6.6306 6.6306 6.8590 6.8590 7.5229 7.5229 7.6610 7.6610 7.7347 7.7347 7.8223 7.8223 7.9643 7.9643 8.2192 8.2192 8.2932 8.2932 8.3535 8.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2117-0.2473 ( 21132 PWs) bands (ev): -13.2511 -13.2511 -13.2433 -13.2433 -13.2190 -13.2190 -13.2105 -13.2105 -13.0514 -13.0514 -13.0412 -13.0412 -12.9543 -12.9543 -12.9423 -12.9423 -12.9046 -12.9046 -12.9006 -12.9006 -12.8254 -12.8254 -12.8184 -12.8184 -12.6323 -12.6323 -12.6265 -12.6265 -12.4966 -12.4966 -12.4915 -12.4915 -12.4070 -12.4070 -12.4050 -12.4050 -12.3937 -12.3937 -12.3909 -12.3909 -12.3436 -12.3436 -12.3423 -12.3423 -11.8305 -11.8305 -11.8153 -11.8153 -11.6370 -11.6370 -11.5485 -11.5485 -11.4142 -11.4142 -11.3737 -11.3737 -11.3342 -11.3342 -11.3174 -11.3174 -11.2988 -11.2988 -11.2848 -11.2848 -4.1427 -4.1427 -4.1126 -4.1126 -3.9744 -3.9744 -3.9468 -3.9468 -1.7824 -1.7824 -1.7263 -1.7263 -1.6324 -1.6324 -1.5957 -1.5957 -1.4705 -1.4705 -1.2980 -1.2980 -0.9778 -0.9778 -0.8462 -0.8462 -0.7424 -0.7424 -0.6855 -0.6855 -0.5368 -0.5368 -0.4531 -0.4531 -0.2576 -0.2576 -0.1280 -0.1280 0.0168 0.0168 0.0843 0.0843 0.3213 0.3213 0.4218 0.4218 0.5143 0.5143 0.5778 0.5778 0.6445 0.6445 0.7178 0.7178 0.8088 0.8088 0.8918 0.8918 0.9434 0.9434 1.0340 1.0340 1.0892 1.0892 1.1667 1.1667 1.2187 1.2187 1.3025 1.3025 1.3458 1.3458 1.4698 1.4698 5.0249 5.0249 5.1237 5.1237 5.2926 5.2926 5.4098 5.4098 6.6445 6.6445 6.8911 6.8911 7.4552 7.4552 7.6243 7.6243 7.8276 7.8276 7.9250 7.9250 8.0674 8.0674 8.1798 8.1798 8.2119 8.2119 8.4161 8.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 21156 PWs) bands (ev): -13.2492 -13.2492 -13.2492 -13.2492 -13.2124 -13.2124 -13.2124 -13.2124 -13.0423 -13.0423 -13.0423 -13.0423 -12.9371 -12.9371 -12.9371 -12.9371 -12.9003 -12.9003 -12.9003 -12.9003 -12.8228 -12.8228 -12.8228 -12.8228 -12.6258 -12.6258 -12.6258 -12.6258 -12.4932 -12.4932 -12.4932 -12.4932 -12.4068 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8.3432 8.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1793 ( 21130 PWs) bands (ev): -13.2491 -13.2491 -13.2489 -13.2489 -13.2129 -13.2129 -13.2128 -13.2128 -13.0443 -13.0443 -13.0400 -13.0400 -12.9386 -12.9386 -12.9359 -12.9359 -12.8999 -12.8999 -12.8985 -12.8985 -12.8266 -12.8266 -12.8205 -12.8205 -12.6274 -12.6274 -12.6237 -12.6237 -12.4937 -12.4937 -12.4928 -12.4928 -12.4073 -12.4073 -12.4061 -12.4061 -12.3934 -12.3934 -12.3918 -12.3918 -12.3417 -12.3417 -12.3415 -12.3415 -11.8369 -11.8369 -11.8365 -11.8365 -11.5323 -11.5323 -11.5200 -11.5200 -11.4186 -11.4186 -11.4061 -11.4061 -11.3713 -11.3713 -11.3608 -11.3608 -11.3144 -11.3144 -11.3028 -11.3028 -4.1793 -4.1793 -4.1792 -4.1792 -3.9530 -3.9530 -3.9530 -3.9530 -1.8454 -1.8454 -1.8247 -1.8247 -1.7008 -1.7008 -1.6880 -1.6880 -1.6026 -1.6026 -1.5998 -1.5998 -0.7699 -0.7699 -0.7478 -0.7478 -0.6777 -0.6777 -0.6694 -0.6694 -0.4469 -0.4469 -0.4365 -0.4365 -0.2441 -0.2441 -0.2234 -0.2234 0.2147 0.2147 0.2209 0.2209 0.3842 0.3842 0.4330 0.4330 0.5129 0.5129 0.5226 0.5226 0.6589 0.6589 0.7014 0.7014 0.7741 0.7741 0.8345 0.8345 1.0245 1.0245 1.0318 1.0318 1.1227 1.1227 1.1633 1.1633 1.2535 1.2535 1.2972 1.2972 1.3961 1.3961 1.4046 1.4046 5.0611 5.0611 5.0670 5.0670 5.4474 5.4474 5.4516 5.4516 7.0204 7.0204 7.0224 7.0224 7.8887 7.8887 7.8939 7.8939 8.1494 8.1494 8.1546 8.1546 8.2467 8.2467 8.2543 8.2543 8.3772 8.3772 8.3985 8.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2117-0.0680 ( 21162 PWs) bands (ev): -13.2493 -13.2493 -13.2492 -13.2492 -13.2127 -13.2127 -13.2126 -13.2126 -13.0453 -13.0453 -13.0418 -13.0418 -12.9407 -12.9407 -12.9377 -12.9377 -12.8951 -12.8951 -12.8939 -12.8939 -12.8261 -12.8261 -12.8212 -12.8212 -12.6255 -12.6255 -12.6211 -12.6211 -12.4941 -12.4941 -12.4934 -12.4934 -12.4074 -12.4074 -12.4061 -12.4061 -12.3935 -12.3935 -12.3920 -12.3920 -12.3417 -12.3417 -12.3415 -12.3415 -11.8358 -11.8358 -11.8353 -11.8353 -11.5634 -11.5634 -11.5565 -11.5565 -11.4048 -11.4048 -11.3947 -11.3947 -11.3563 -11.3563 -11.3420 -11.3420 -11.3175 -11.3175 -11.2997 -11.2997 -4.1559 -4.1559 -4.1555 -4.1555 -3.9664 -3.9664 -3.9663 -3.9663 -1.8583 -1.8583 -1.8393 -1.8393 -1.7545 -1.7545 -1.7352 -1.7352 -1.4267 -1.4267 -1.4071 -1.4071 -0.9591 -0.9591 -0.9254 -0.9254 -0.6817 -0.6817 -0.6760 -0.6760 -0.5210 -0.5210 -0.5164 -0.5164 -0.1662 -0.1662 -0.1465 -0.1465 0.1675 0.1675 0.1992 0.1992 0.3595 0.3595 0.3852 0.3852 0.4708 0.4708 0.4813 0.4813 0.6926 0.6926 0.7327 0.7327 0.8638 0.8638 0.8643 0.8643 1.0047 1.0047 1.0402 1.0402 1.1431 1.1431 1.1505 1.1505 1.3118 1.3118 1.3204 1.3204 1.4649 1.4649 1.4685 1.4685 5.0770 5.0770 5.0830 5.0830 5.3836 5.3836 5.3900 5.3900 7.0344 7.0344 7.0376 7.0376 7.8935 7.8935 7.9036 7.9036 8.1755 8.1755 8.1842 8.1842 8.3688 8.3688 8.3744 8.3744 8.4681 8.4681 8.4775 8.4775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2117 0.1113 ( 21150 PWs) bands (ev): -13.2491 -13.2491 -13.2490 -13.2490 -13.2131 -13.2131 -13.2127 -13.2127 -13.0450 -13.0450 -13.0421 -13.0421 -12.9408 -12.9408 -12.9384 -12.9384 -12.8942 -12.8942 -12.8937 -12.8937 -12.8258 -12.8258 -12.8217 -12.8217 -12.6258 -12.6258 -12.6207 -12.6207 -12.4940 -12.4940 -12.4935 -12.4935 -12.4073 -12.4073 -12.4059 -12.4059 -12.3934 -12.3934 -12.3921 -12.3921 -12.3417 -12.3417 -12.3415 -12.3415 -11.8363 -11.8363 -11.8359 -11.8359 -11.5617 -11.5617 -11.5548 -11.5548 -11.4125 -11.4125 -11.3870 -11.3870 -11.3468 -11.3468 -11.3421 -11.3421 -11.3213 -11.3213 -11.3077 -11.3077 -4.1504 -4.1504 -4.1498 -4.1498 -3.9645 -3.9645 -3.9643 -3.9643 -1.8528 -1.8528 -1.8430 -1.8430 -1.7268 -1.7268 -1.7198 -1.7198 -1.4985 -1.4985 -1.4902 -1.4902 -0.9342 -0.9342 -0.9262 -0.9262 -0.7133 -0.7133 -0.7003 -0.7003 -0.4803 -0.4803 -0.4657 -0.4657 -0.2293 -0.2293 -0.1974 -0.1974 0.2363 0.2363 0.2384 0.2384 0.3451 0.3451 0.3855 0.3855 0.5317 0.5317 0.5379 0.5379 0.6855 0.6855 0.7138 0.7138 0.8204 0.8204 0.8966 0.8966 1.0549 1.0549 1.1091 1.1091 1.1660 1.1660 1.1960 1.1960 1.2678 1.2678 1.2978 1.2978 1.4039 1.4039 1.4421 1.4421 5.0455 5.0455 5.0503 5.0503 5.3621 5.3621 5.3658 5.3658 7.0262 7.0262 7.0275 7.0275 7.8304 7.8304 7.8401 7.8401 8.1454 8.1454 8.1485 8.1485 8.3555 8.3555 8.3683 8.3683 8.4535 8.4535 8.4565 8.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2117-0.2473 ( 21110 PWs) bands (ev): -13.2491 -13.2491 -13.2490 -13.2490 -13.2130 -13.2130 -13.2128 -13.2128 -13.0439 -13.0439 -13.0432 -13.0432 -12.9395 -12.9395 -12.9389 -12.9389 -12.8942 -12.8942 -12.8936 -12.8936 -12.8244 -12.8244 -12.8235 -12.8235 -12.6234 -12.6234 -12.6228 -12.6228 -12.4939 -12.4939 -12.4937 -12.4937 -12.4067 -12.4067 -12.4066 -12.4066 -12.3928 -12.3928 -12.3927 -12.3927 -12.3416 -12.3416 -12.3416 -12.3416 -11.8362 -11.8362 -11.8361 -11.8361 -11.5598 -11.5598 -11.5597 -11.5597 -11.4082 -11.4082 -11.3939 -11.3939 -11.3553 -11.3553 -11.3323 -11.3323 -11.3168 -11.3168 -11.3077 -11.3077 -4.1545 -4.1545 -4.1543 -4.1543 -3.9656 -3.9656 -3.9655 -3.9655 -1.8527 -1.8527 -1.8374 -1.8374 -1.7429 -1.7429 -1.7209 -1.7209 -1.4748 -1.4748 -1.4659 -1.4659 -0.9689 -0.9689 -0.9570 -0.9570 -0.6502 -0.6502 -0.6497 -0.6497 -0.4825 -0.4825 -0.4666 -0.4666 -0.2163 -0.2163 -0.1902 -0.1902 0.2106 0.2106 0.2479 0.2479 0.3414 0.3414 0.3707 0.3707 0.5430 0.5430 0.5757 0.5757 0.6659 0.6659 0.6844 0.6844 0.8765 0.8765 0.8941 0.8941 1.0180 1.0180 1.0321 1.0321 1.1487 1.1487 1.1649 1.1649 1.2483 1.2483 1.2967 1.2967 1.4056 1.4056 1.4339 1.4339 5.0912 5.0912 5.0916 5.0916 5.3916 5.3916 5.3934 5.3934 7.0602 7.0602 7.0615 7.0615 7.8357 7.8357 7.8364 7.8364 8.1785 8.1785 8.1831 8.1831 8.4014 8.4014 8.4086 8.4086 8.4929 8.4929 8.5059 8.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0795 ev ! total energy = -1042.92128788 Ry Harris-Foulkes estimate = -1042.92128788 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -713.65175745 Ry hartree contribution = 434.28515346 Ry xc contribution = -278.40431560 Ry ewald contribution = -485.15036829 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaBr3.save init_run : 5.32s CPU 7.12s WALL ( 1 calls) electrons : 171.81s CPU 173.10s WALL ( 1 calls) Called by init_run: wfcinit : 4.85s CPU 5.50s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 149.10s CPU 150.18s WALL ( 10 calls) sum_band : 21.57s CPU 21.73s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 0.92s CPU 0.95s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 315 calls) cegterg : 145.99s CPU 146.95s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.05s WALL ( 150 calls) addusdens : 0.64s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 99.14s CPU 100.08s WALL ( 541 calls) s_psi : 6.62s CPU 6.53s WALL ( 541 calls) g_psi : 0.12s CPU 0.15s WALL ( 376 calls) cdiaghg : 24.74s CPU 24.79s WALL ( 511 calls) cegterg:over : 7.73s CPU 7.69s WALL ( 376 calls) cegterg:upda : 5.02s CPU 5.01s WALL ( 376 calls) cegterg:last : 2.28s CPU 2.28s WALL ( 150 calls) cdiaghg:chol : 1.08s CPU 1.09s WALL ( 511 calls) cdiaghg:inve : 0.88s CPU 0.85s WALL ( 511 calls) cdiaghg:para : 2.02s CPU 1.94s WALL ( 1022 calls) Called by h_psi: h_psi:vloc : 86.58s CPU 87.53s WALL ( 541 calls) h_psi:vnl : 12.22s CPU 12.21s WALL ( 541 calls) add_vuspsi : 5.64s CPU 5.67s WALL ( 541 calls) General routines calbec : 9.05s CPU 9.01s WALL ( 691 calls) fft : 0.34s CPU 0.33s WALL ( 304 calls) ffts : 0.04s CPU 0.07s WALL ( 80 calls) fftw : 99.54s CPU 100.56s WALL ( 311272 calls) interpolate : 0.14s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 63.97s CPU 64.38s WALL ( 311656 calls) PWSCF : 3m 8.85s CPU 3m18.22s WALL This run was terminated on: 4:19:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=