Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:50 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 70 19 5530 2762 405 Max 113 71 20 5533 2786 410 Sum 4057 2555 713 199131 99807 14677 bravais-lattice index = 14 lattice parameter (alat) = 15.4013 a.u. unit-cell volume = 2089.0846 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 15.401267 celldm(2)= 0.676074 celldm(3)= 0.849080 celldm(4)= 0.087156 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.676074 0.000000 ) a(3) = ( 0.000000 0.074002 0.845849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.479129 -0.129407 ) b(3) = ( 0.000000 0.000000 1.182244 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 20 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 0.2955611), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5911222), wk = 0.0208333 k( 4) = ( 0.0000000 0.3697822 -0.0323518), wk = 0.0416667 k( 5) = ( 0.0000000 0.3697822 0.2632094), wk = 0.0416667 k( 6) = ( 0.0000000 0.3697822 -0.6234740), wk = 0.0416667 k( 7) = ( 0.0000000 0.3697822 -0.3279129), wk = 0.0416667 k( 8) = ( 0.0000000 -0.7395644 0.0647035), wk = 0.0208333 k( 9) = ( 0.0000000 -0.7395644 0.3602646), wk = 0.0416667 k( 10) = ( 0.0000000 -0.7395644 -0.5264187), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.2955611), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.5911222), wk = 0.0416667 k( 14) = ( 0.3333333 0.3697822 -0.0323518), wk = 0.0833333 k( 15) = ( 0.3333333 0.3697822 0.2632094), wk = 0.0833333 k( 16) = ( 0.3333333 0.3697822 -0.6234740), wk = 0.0833333 k( 17) = ( 0.3333333 0.3697822 -0.3279129), wk = 0.0833333 k( 18) = ( 0.3333333 -0.7395644 0.0647035), wk = 0.0416667 k( 19) = ( 0.3333333 -0.7395644 0.3602646), wk = 0.0833333 k( 20) = ( 0.3333333 -0.7395644 -0.5264187), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 199131 G-vectors FFT dimensions: ( 90, 60, 75) Smooth grid: 99807 G-vectors FFT dimensions: ( 72, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 714, 158) NL pseudopotentials 1.74 Mb ( 357, 320) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5532) G-vector shells 0.04 Mb ( 5407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.89 Mb ( 714, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.54 Mb ( 320, 2, 158) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.99838, renormalised to 132.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 90.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 24.1 secs total energy = -859.15019930 Ry Harris-Foulkes estimate = -861.42121182 Ry estimated scf accuracy < 3.03690878 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 2.1 total cpu time spent up to now is 42.2 secs total energy = -859.89061938 Ry Harris-Foulkes estimate = -861.32052135 Ry estimated scf accuracy < 2.87117902 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.3 secs total energy = -860.49961218 Ry Harris-Foulkes estimate = -860.51532542 Ry estimated scf accuracy < 0.03527483 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 4.5 negative rho (up, down): 1.190E-02 0.000E+00 total cpu time spent up to now is 81.9 secs total energy = -860.52259056 Ry Harris-Foulkes estimate = -860.52046508 Ry estimated scf accuracy < 0.02289981 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 2.8 negative rho (up, down): 1.354E-03 0.000E+00 total cpu time spent up to now is 99.6 secs total energy = -860.51175566 Ry Harris-Foulkes estimate = -860.54157466 Ry estimated scf accuracy < 0.02514717 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -860.50167048 Ry Harris-Foulkes estimate = -860.52004305 Ry estimated scf accuracy < 0.00753709 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 2.9 total cpu time spent up to now is 132.0 secs total energy = -860.51127593 Ry Harris-Foulkes estimate = -860.51051056 Ry estimated scf accuracy < 0.00075977 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 2.3 total cpu time spent up to now is 148.2 secs total energy = -860.51068816 Ry Harris-Foulkes estimate = -860.51173228 Ry estimated scf accuracy < 0.00072846 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 163.5 secs total energy = -860.51028286 Ry Harris-Foulkes estimate = -860.51109315 Ry estimated scf accuracy < 0.00032963 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 2.3 total cpu time spent up to now is 180.1 secs total energy = -860.51053175 Ry Harris-Foulkes estimate = -860.51066418 Ry estimated scf accuracy < 0.00007049 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 2.2 total cpu time spent up to now is 196.3 secs total energy = -860.51063390 Ry Harris-Foulkes estimate = -860.51061502 Ry estimated scf accuracy < 0.00001357 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 212.3 secs total energy = -860.51060386 Ry Harris-Foulkes estimate = -860.51064746 Ry estimated scf accuracy < 0.00002264 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 228.6 secs total energy = -860.51060252 Ry Harris-Foulkes estimate = -860.51062030 Ry estimated scf accuracy < 0.00000641 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-09, avg # of iterations = 2.5 total cpu time spent up to now is 246.0 secs total energy = -860.51061399 Ry Harris-Foulkes estimate = -860.51061318 Ry estimated scf accuracy < 0.00000021 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 262.8 secs total energy = -860.51061420 Ry Harris-Foulkes estimate = -860.51061411 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 277.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12453 PWs) bands (ev): -23.5657 -23.5657 -23.5114 -23.5114 -22.8694 -22.8694 -22.8321 -22.8321 -22.3089 -22.3089 -22.3014 -22.3014 -22.2225 -22.2225 -22.2128 -22.2128 -21.9080 -21.9080 -21.8939 -21.8939 -21.4022 -21.4022 -21.3983 -21.3983 -21.1743 -21.1743 -21.1689 -21.1689 -20.8253 -20.8253 -20.7801 -20.7801 -9.4836 -9.4836 -9.2601 -9.2601 -7.7931 -7.7931 -7.6948 -7.6948 -5.8465 -5.8465 -5.7792 -5.7792 -5.1692 -5.1692 -5.0647 -5.0647 -5.0077 -5.0077 -4.9924 -4.9924 -4.6287 -4.6287 -4.6250 -4.6250 -4.5673 -4.5673 -4.5330 -4.5330 -4.1499 -4.1499 -4.1469 -4.1469 -3.6879 -3.6879 -3.5418 -3.5418 -3.3938 -3.3938 -3.3881 -3.3881 -3.2181 -3.2181 -3.0569 -3.0569 -3.0357 -3.0357 -2.8075 -2.8075 -2.5895 -2.5895 -2.5225 -2.5225 -2.4165 -2.4165 -2.3551 -2.3551 -2.3381 -2.3381 -2.2148 -2.2148 -2.1596 -2.1596 -2.1548 -2.1548 -2.1068 -2.1068 -2.0480 -2.0480 -2.0290 -2.0290 -2.0067 -2.0067 -1.9971 -1.9971 -1.9756 -1.9756 -1.8606 -1.8606 -1.8404 -1.8404 -1.8245 -1.8245 -1.7671 -1.7671 -1.5872 -1.5872 -1.5574 -1.5574 -1.5236 -1.5236 -1.4081 -1.4081 -1.3496 -1.3496 -1.2061 -1.2061 -1.1687 -1.1687 -0.5920 -0.5920 5.1489 5.1489 5.4790 5.4790 5.6986 5.6986 5.8804 5.8804 6.7641 6.7641 6.9567 6.9567 8.7058 8.7058 8.7821 8.7821 9.4719 9.4719 10.2845 10.2845 10.4033 10.4033 10.5143 10.5143 11.0025 11.0025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2956 ( 12476 PWs) bands (ev): -23.5320 -23.5320 -23.4886 -23.4886 -22.9380 -22.9380 -22.9059 -22.9059 -22.2657 -22.2657 -22.2579 -22.2579 -22.2213 -22.2213 -22.2137 -22.2137 -21.9047 -21.9047 -21.8936 -21.8936 -21.4030 -21.4030 -21.3978 -21.3978 -21.1784 -21.1784 -21.1651 -21.1651 -20.8269 -20.8269 -20.7809 -20.7809 -9.3562 -9.3562 -9.1444 -9.1444 -8.0411 -8.0411 -7.9230 -7.9230 -5.8655 -5.8655 -5.7348 -5.7348 -5.2410 -5.2410 -5.1561 -5.1561 -5.1212 -5.1212 -5.0178 -5.0178 -4.6033 -4.6033 -4.5706 -4.5706 -4.4180 -4.4180 -4.3754 -4.3754 -4.0383 -4.0383 -3.9884 -3.9884 -3.6296 -3.6296 -3.4573 -3.4573 -3.3922 -3.3922 -3.3470 -3.3470 -3.1924 -3.1924 -3.0804 -3.0804 -3.0067 -3.0067 -2.8004 -2.8004 -2.6278 -2.6278 -2.5980 -2.5980 -2.4497 -2.4497 -2.3567 -2.3567 -2.3059 -2.3059 -2.2682 -2.2682 -2.2586 -2.2586 -2.1950 -2.1950 -2.1193 -2.1193 -2.0657 -2.0657 -2.0498 -2.0498 -2.0439 -2.0439 -1.9978 -1.9978 -1.9669 -1.9669 -1.8864 -1.8864 -1.8494 -1.8494 -1.8164 -1.8164 -1.7835 -1.7835 -1.5660 -1.5660 -1.5425 -1.5425 -1.5048 -1.5048 -1.4316 -1.4316 -1.3497 -1.3497 -1.1780 -1.1780 -1.0072 -1.0072 -0.5904 -0.5904 4.4249 4.4249 4.9246 4.9246 6.1454 6.1454 6.4876 6.4876 6.7561 6.7561 6.9940 6.9940 8.8259 8.8259 8.9066 8.9066 9.5427 9.5427 10.1209 10.1209 10.3767 10.3767 10.5311 10.5311 10.8598 10.8598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5911 ( 12462 PWs) bands (ev): -23.4804 -23.4804 -23.4735 -23.4735 -22.9917 -22.9917 -22.9912 -22.9912 -22.2285 -22.2285 -22.2235 -22.2235 -22.2182 -22.2182 -22.2151 -22.2151 -21.9003 -21.9003 -21.8941 -21.8941 -21.4036 -21.4036 -21.3974 -21.3974 -21.1807 -21.1807 -21.1629 -21.1629 -20.8286 -20.8286 -20.7818 -20.7818 -9.1583 -9.1583 -8.9980 -8.9980 -8.2708 -8.2708 -8.2519 -8.2519 -5.8329 -5.8329 -5.7191 -5.7191 -5.2988 -5.2988 -5.2904 -5.2904 -5.1298 -5.1298 -5.0285 -5.0285 -4.6029 -4.6029 -4.5942 -4.5942 -4.2788 -4.2788 -4.2294 -4.2294 -3.9955 -3.9955 -3.8759 -3.8759 -3.5616 -3.5616 -3.3051 -3.3051 -3.2857 -3.2857 -3.2532 -3.2532 -3.1520 -3.1520 -3.1461 -3.1461 -2.9364 -2.9364 -2.8047 -2.8047 -2.6577 -2.6577 -2.6421 -2.6421 -2.5853 -2.5853 -2.4806 -2.4806 -2.4473 -2.4473 -2.2793 -2.2793 -2.2484 -2.2484 -2.2302 -2.2302 -2.1064 -2.1064 -2.0805 -2.0805 -2.0673 -2.0673 -2.0615 -2.0615 -1.9668 -1.9668 -1.9282 -1.9282 -1.9265 -1.9265 -1.8657 -1.8657 -1.8040 -1.8040 -1.7833 -1.7833 -1.5271 -1.5271 -1.5260 -1.5260 -1.4930 -1.4930 -1.4706 -1.4706 -1.3537 -1.3537 -1.1858 -1.1858 -0.7516 -0.7516 -0.6695 -0.6695 4.0068 4.0068 4.5592 4.5592 6.4386 6.4386 6.7478 6.7478 6.7529 6.7529 7.0342 7.0342 8.9309 8.9309 9.0435 9.0435 9.5399 9.5399 9.9386 9.9386 10.4781 10.4781 10.6361 10.6361 10.7604 10.7604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3698-0.0324 ( 12478 PWs) bands (ev): -23.5577 -23.5577 -23.5117 -23.5117 -22.8560 -22.8560 -22.8238 -22.8238 -22.2986 -22.2986 -22.2933 -22.2933 -22.2203 -22.2203 -22.2115 -22.2115 -21.9299 -21.9299 -21.9138 -21.9138 -21.4041 -21.4041 -21.4005 -21.4005 -21.1979 -21.1979 -21.1744 -21.1744 -20.8209 -20.8209 -20.7770 -20.7770 -9.4528 -9.4528 -9.2301 -9.2301 -7.8576 -7.8576 -7.6365 -7.6365 -5.7816 -5.7816 -5.7022 -5.7022 -5.1607 -5.1607 -5.1115 -5.1115 -5.0390 -5.0390 -4.9895 -4.9895 -4.6441 -4.6441 -4.5863 -4.5863 -4.5758 -4.5758 -4.5021 -4.5021 -4.1627 -4.1627 -3.9946 -3.9946 -3.6645 -3.6645 -3.4395 -3.4395 -3.4151 -3.4151 -3.3246 -3.3246 -3.2596 -3.2596 -3.0709 -3.0709 -3.0312 -3.0312 -2.8865 -2.8865 -2.7346 -2.7346 -2.4902 -2.4902 -2.4006 -2.4006 -2.3903 -2.3903 -2.3377 -2.3377 -2.3263 -2.3263 -2.2319 -2.2319 -2.2062 -2.2062 -2.1659 -2.1659 -2.0963 -2.0963 -2.0593 -2.0593 -2.0131 -2.0131 -1.9838 -1.9838 -1.9685 -1.9685 -1.8984 -1.8984 -1.8526 -1.8526 -1.8380 -1.8380 -1.7985 -1.7985 -1.5932 -1.5932 -1.5795 -1.5795 -1.5461 -1.5461 -1.4419 -1.4419 -1.3787 -1.3787 -1.1758 -1.1758 -0.9899 -0.9899 -0.6329 -0.6329 5.1606 5.1606 5.4109 5.4109 5.7313 5.7313 6.0427 6.0427 6.8440 6.8440 7.0707 7.0707 8.7073 8.7073 8.7824 8.7824 9.5597 9.5597 10.2268 10.2268 10.4160 10.4160 10.5123 10.5123 10.7212 10.7212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3698 0.2632 ( 12443 PWs) bands (ev): -23.5259 -23.5259 -23.4886 -23.4886 -22.9224 -22.9224 -22.8964 -22.8964 -22.2588 -22.2588 -22.2496 -22.2496 -22.2194 -22.2194 -22.2121 -22.2121 -21.9256 -21.9256 -21.9119 -21.9119 -21.4050 -21.4050 -21.3998 -21.3998 -21.2036 -21.2036 -21.1708 -21.1708 -20.8221 -20.8221 -20.7778 -20.7778 -9.3515 -9.3515 -9.1294 -9.1294 -8.0269 -8.0269 -7.8126 -7.8126 -5.8847 -5.8847 -5.7705 -5.7705 -5.1890 -5.1890 -5.1397 -5.1397 -5.0555 -5.0555 -4.9977 -4.9977 -4.6175 -4.6175 -4.5437 -4.5437 -4.4434 -4.4434 -4.3345 -4.3345 -4.1001 -4.1001 -3.9488 -3.9488 -3.6339 -3.6339 -3.4386 -3.4386 -3.4157 -3.4157 -3.3926 -3.3926 -3.2250 -3.2250 -3.0576 -3.0576 -2.9758 -2.9758 -2.7815 -2.7815 -2.6646 -2.6646 -2.5942 -2.5942 -2.4928 -2.4928 -2.4446 -2.4446 -2.3622 -2.3622 -2.3115 -2.3115 -2.2053 -2.2053 -2.1921 -2.1921 -2.1737 -2.1737 -2.1208 -2.1208 -2.1061 -2.1061 -2.0088 -2.0088 -1.9961 -1.9961 -1.9664 -1.9664 -1.9589 -1.9589 -1.8454 -1.8454 -1.8158 -1.8158 -1.8063 -1.8063 -1.5842 -1.5842 -1.5744 -1.5744 -1.5681 -1.5681 -1.4133 -1.4133 -1.3789 -1.3789 -1.1875 -1.1875 -0.8728 -0.8728 -0.5750 -0.5750 4.5977 4.5977 5.1489 5.1489 6.0333 6.0333 6.2603 6.2603 6.8352 6.8352 7.0952 7.0952 8.6947 8.6947 8.7797 8.7797 9.7660 9.7660 10.2270 10.2270 10.4574 10.4574 10.6001 10.6001 10.7166 10.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3698-0.6235 ( 12490 PWs) bands (ev): -23.4771 -23.4771 -23.4719 -23.4719 -22.9796 -22.9796 -22.9766 -22.9766 -22.2229 -22.2229 -22.2197 -22.2197 -22.2161 -22.2161 -22.2131 -22.2131 -21.9173 -21.9173 -21.9116 -21.9116 -21.4047 -21.4047 -21.4003 -21.4003 -21.2049 -21.2049 -21.1694 -21.1694 -20.8233 -20.8233 -20.7797 -20.7797 -9.1677 -9.1677 -8.9907 -8.9907 -8.2348 -8.2348 -8.1462 -8.1462 -5.8972 -5.8972 -5.7620 -5.7620 -5.1858 -5.1858 -5.1701 -5.1701 -5.0944 -5.0944 -5.0188 -5.0188 -4.6173 -4.6173 -4.5601 -4.5601 -4.2741 -4.2741 -4.2241 -4.2241 -4.1272 -4.1272 -3.9213 -3.9213 -3.6073 -3.6073 -3.3328 -3.3328 -3.2899 -3.2899 -3.2722 -3.2722 -3.1505 -3.1505 -3.1055 -3.1055 -2.8894 -2.8894 -2.7082 -2.7082 -2.6687 -2.6687 -2.6350 -2.6350 -2.5949 -2.5949 -2.5636 -2.5636 -2.4715 -2.4715 -2.2884 -2.2884 -2.2784 -2.2784 -2.2566 -2.2566 -2.2060 -2.2060 -2.1704 -2.1704 -2.1135 -2.1135 -1.9963 -1.9963 -1.9805 -1.9805 -1.9627 -1.9627 -1.9286 -1.9286 -1.8358 -1.8358 -1.8255 -1.8255 -1.8006 -1.8006 -1.5687 -1.5687 -1.5644 -1.5644 -1.5473 -1.5473 -1.4404 -1.4404 -1.3872 -1.3872 -1.1839 -1.1839 -0.7020 -0.7020 -0.5971 -0.5971 4.2276 4.2276 4.7159 4.7159 6.2015 6.2015 6.6161 6.6161 6.8346 6.8346 7.1204 7.1204 8.6252 8.6252 8.9252 8.9252 9.9532 9.9532 10.2505 10.2505 10.4528 10.4528 10.5893 10.5893 10.7471 10.7471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3698-0.3279 ( 12483 PWs) bands (ev): -23.5247 -23.5247 -23.4889 -23.4889 -22.9248 -22.9248 -22.8955 -22.8955 -22.2568 -22.2568 -22.2535 -22.2535 -22.2191 -22.2191 -22.2125 -22.2125 -21.9231 -21.9231 -21.9127 -21.9127 -21.4036 -21.4036 -21.4012 -21.4012 -21.1998 -21.1998 -21.1725 -21.1725 -20.8219 -20.8219 -20.7790 -20.7790 -9.3214 -9.3214 -9.1157 -9.1157 -8.0660 -8.0660 -7.9001 -7.9001 -5.8457 -5.8457 -5.6796 -5.6796 -5.1957 -5.1957 -5.1191 -5.1191 -5.0758 -5.0758 -5.0141 -5.0141 -4.6188 -4.6188 -4.5549 -4.5549 -4.4857 -4.4857 -4.4248 -4.4248 -3.9743 -3.9743 -3.9322 -3.9322 -3.6355 -3.6355 -3.4016 -3.4016 -3.3335 -3.3335 -3.3114 -3.3114 -3.2745 -3.2745 -3.0655 -3.0655 -2.9178 -2.9178 -2.8519 -2.8519 -2.7430 -2.7430 -2.6294 -2.6294 -2.4246 -2.4246 -2.4171 -2.4171 -2.3413 -2.3413 -2.3405 -2.3405 -2.2675 -2.2675 -2.2236 -2.2236 -2.2012 -2.2012 -2.1662 -2.1662 -2.1240 -2.1240 -1.9903 -1.9903 -1.9646 -1.9646 -1.9606 -1.9606 -1.9070 -1.9070 -1.8709 -1.8709 -1.8272 -1.8272 -1.7956 -1.7956 -1.5859 -1.5859 -1.5580 -1.5580 -1.5090 -1.5090 -1.4902 -1.4902 -1.3851 -1.3851 -1.1737 -1.1737 -0.8483 -0.8483 -0.6288 -0.6288 4.5923 4.5923 4.9302 4.9302 5.9802 5.9802 6.5562 6.5562 6.8426 6.8426 7.0967 7.0967 8.6487 8.6487 8.9783 8.9783 9.7778 9.7778 10.1586 10.1586 10.3474 10.3474 10.5003 10.5003 10.7077 10.7077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7396 0.0647 ( 12494 PWs) bands (ev): -23.5490 -23.5490 -23.5127 -23.5127 -22.8421 -22.8421 -22.8147 -22.8147 -22.2881 -22.2881 -22.2865 -22.2865 -22.2181 -22.2181 -22.2104 -22.2104 -21.9507 -21.9507 -21.9338 -21.9338 -21.4060 -21.4060 -21.4027 -21.4027 -21.2176 -21.2176 -21.1854 -21.1854 -20.8161 -20.8161 -20.7740 -20.7740 -9.4196 -9.4196 -9.2021 -9.2021 -7.9010 -7.9010 -7.5983 -7.5983 -5.7280 -5.7280 -5.6232 -5.6232 -5.1541 -5.1541 -5.1365 -5.1365 -5.0863 -5.0863 -4.9920 -4.9920 -4.6274 -4.6274 -4.5451 -4.5451 -4.5437 -4.5437 -4.4625 -4.4625 -4.1033 -4.1033 -3.9472 -3.9472 -3.6436 -3.6436 -3.4510 -3.4510 -3.3107 -3.3107 -3.3059 -3.3059 -3.2718 -3.2718 -3.0949 -3.0949 -3.0906 -3.0906 -2.9887 -2.9887 -2.6714 -2.6714 -2.6195 -2.6195 -2.5443 -2.5443 -2.4814 -2.4814 -2.3624 -2.3624 -2.2874 -2.2874 -2.2641 -2.2641 -2.2463 -2.2463 -2.2189 -2.2189 -2.0823 -2.0823 -2.0685 -2.0685 -1.9862 -1.9862 -1.9700 -1.9700 -1.9686 -1.9686 -1.9446 -1.9446 -1.8720 -1.8720 -1.8395 -1.8395 -1.8039 -1.8039 -1.6431 -1.6431 -1.6334 -1.6334 -1.5104 -1.5104 -1.4872 -1.4872 -1.4039 -1.4039 -1.1818 -1.1818 -0.8223 -0.8223 -0.6813 -0.6813 5.1755 5.1755 5.3456 5.3456 5.7800 5.7800 6.1764 6.1764 6.9302 6.9302 7.1920 7.1920 8.7161 8.7161 8.7681 8.7681 9.7981 9.7981 9.9807 9.9807 10.2889 10.2889 10.5049 10.5049 10.6319 10.6319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7396 0.3603 ( 12480 PWs) bands (ev): -23.5182 -23.5182 -23.4894 -23.4894 -22.9088 -22.9088 -22.8853 -22.8853 -22.2521 -22.2521 -22.2449 -22.2449 -22.2173 -22.2173 -22.2109 -22.2109 -21.9424 -21.9424 -21.9306 -21.9306 -21.4056 -21.4056 -21.4033 -21.4033 -21.2223 -21.2223 -21.1826 -21.1826 -20.8167 -20.8167 -20.7760 -20.7760 -9.3167 -9.3167 -9.1023 -9.1023 -8.0418 -8.0418 -7.7960 -7.7960 -5.8831 -5.8831 -5.7283 -5.7283 -5.1364 -5.1364 -5.0823 -5.0823 -5.0015 -5.0015 -4.9798 -4.9798 -4.6181 -4.6181 -4.5498 -4.5498 -4.4787 -4.4787 -4.3676 -4.3676 -4.0359 -4.0359 -3.9384 -3.9384 -3.6481 -3.6481 -3.3915 -3.3915 -3.3735 -3.3735 -3.3648 -3.3648 -3.2920 -3.2920 -3.0535 -3.0535 -2.9375 -2.9375 -2.8572 -2.8572 -2.6220 -2.6220 -2.6005 -2.6005 -2.5885 -2.5885 -2.4962 -2.4962 -2.4606 -2.4606 -2.3591 -2.3591 -2.2594 -2.2594 -2.2370 -2.2370 -2.1968 -2.1968 -2.1764 -2.1764 -2.1206 -2.1206 -2.0135 -2.0135 -1.9643 -1.9643 -1.9556 -1.9556 -1.9432 -1.9432 -1.8613 -1.8613 -1.8270 -1.8270 -1.8071 -1.8071 -1.6344 -1.6344 -1.6102 -1.6102 -1.5641 -1.5641 -1.4435 -1.4435 -1.4111 -1.4111 -1.1807 -1.1807 -0.7401 -0.7401 -0.6124 -0.6124 4.7810 4.7810 5.1730 5.1730 5.8043 5.8043 6.3543 6.3543 6.9271 6.9271 7.2060 7.2060 8.5845 8.5845 8.8033 8.8033 10.0100 10.0100 10.1389 10.1389 10.3997 10.3997 10.5196 10.5196 10.7370 10.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7396-0.5264 ( 12452 PWs) bands (ev): -23.4735 -23.4735 -23.4706 -23.4706 -22.9663 -22.9663 -22.9617 -22.9617 -22.2199 -22.2199 -22.2152 -22.2152 -22.2150 -22.2150 -22.2108 -22.2108 -21.9307 -21.9307 -21.9296 -21.9296 -21.4047 -21.4047 -21.4045 -21.4045 -21.2263 -21.2263 -21.1804 -21.1804 -20.8174 -20.8174 -20.7780 -20.7780 -9.1762 -9.1762 -8.9834 -8.9834 -8.1753 -8.1753 -8.0576 -8.0576 -5.9648 -5.9648 -5.8156 -5.8156 -5.1238 -5.1238 -5.0441 -5.0441 -4.9812 -4.9812 -4.9594 -4.9594 -4.6178 -4.6178 -4.5417 -4.5417 -4.3340 -4.3340 -4.2443 -4.2443 -4.1814 -4.1814 -4.0078 -4.0078 -3.6490 -3.6490 -3.3621 -3.3621 -3.3112 -3.3112 -3.3016 -3.3016 -3.1192 -3.1192 -3.0948 -3.0948 -2.8209 -2.8209 -2.6827 -2.6827 -2.6817 -2.6817 -2.6373 -2.6373 -2.6122 -2.6122 -2.5075 -2.5075 -2.5030 -2.5030 -2.3644 -2.3644 -2.3424 -2.3424 -2.2978 -2.2978 -2.2843 -2.2843 -2.2728 -2.2728 -2.0689 -2.0689 -2.0248 -2.0248 -1.9824 -1.9824 -1.9486 -1.9486 -1.9347 -1.9347 -1.8323 -1.8323 -1.8197 -1.8197 -1.8068 -1.8068 -1.6080 -1.6080 -1.6063 -1.6063 -1.5867 -1.5867 -1.4404 -1.4404 -1.4068 -1.4068 -1.1793 -1.1793 -0.6497 -0.6497 -0.5391 -0.5391 4.4910 4.4910 4.9053 4.9053 5.9467 5.9467 6.4146 6.4146 6.9251 6.9251 7.2192 7.2192 8.5470 8.5470 8.7167 8.7167 10.2484 10.2484 10.2826 10.2826 10.5393 10.5393 10.5948 10.5948 10.8780 10.8785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 12492 PWs) bands (ev): -23.5520 -23.5520 -23.5248 -23.5248 -22.8625 -22.8625 -22.8438 -22.8438 -22.3079 -22.3079 -22.3041 -22.3041 -22.2155 -22.2155 -22.2105 -22.2105 -21.9047 -21.9047 -21.8976 -21.8976 -21.4042 -21.4042 -21.4022 -21.4022 -21.1726 -21.1726 -21.1699 -21.1699 -20.8128 -20.8128 -20.7902 -20.7902 -9.4274 -9.4274 -9.3154 -9.3154 -7.7737 -7.7737 -7.7244 -7.7244 -5.8348 -5.8348 -5.8010 -5.8010 -5.1233 -5.1233 -5.0753 -5.0753 -5.0284 -5.0284 -4.8596 -4.8596 -4.7850 -4.7850 -4.6715 -4.6715 -4.6115 -4.6115 -4.5930 -4.5930 -4.1112 -4.1112 -4.0856 -4.0856 -3.6478 -3.6478 -3.5338 -3.5338 -3.4670 -3.4670 -3.3673 -3.3673 -3.0941 -3.0941 -2.9558 -2.9558 -2.9268 -2.9268 -2.8387 -2.8387 -2.5505 -2.5505 -2.5019 -2.5019 -2.4420 -2.4420 -2.4103 -2.4103 -2.3303 -2.3303 -2.2843 -2.2843 -2.2530 -2.2530 -2.2284 -2.2284 -2.1238 -2.1238 -2.1205 -2.1205 -2.0816 -2.0816 -2.0229 -2.0229 -1.9683 -1.9683 -1.9624 -1.9624 -1.8980 -1.8980 -1.8455 -1.8455 -1.7204 -1.7204 -1.6905 -1.6905 -1.5678 -1.5678 -1.5309 -1.5309 -1.5217 -1.5217 -1.4677 -1.4677 -1.3548 -1.3548 -1.2524 -1.2524 -0.9793 -0.9793 -0.6931 -0.6931 5.1101 5.1101 5.2562 5.2562 5.6762 5.6762 5.7582 5.7582 7.1291 7.1291 7.2429 7.2429 8.7266 8.7266 8.8493 8.8493 9.3863 9.3863 9.9433 9.9433 10.2807 10.2807 10.3758 10.3758 11.0533 11.0540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2956 ( 12468 PWs) bands (ev): -23.5206 -23.5206 -23.4988 -23.4988 -22.9328 -22.9328 -22.9166 -22.9166 -22.2659 -22.2659 -22.2614 -22.2614 -22.2139 -22.2139 -22.2101 -22.2101 -21.9022 -21.9022 -21.8962 -21.8962 -21.4050 -21.4050 -21.4023 -21.4023 -21.1744 -21.1744 -21.1678 -21.1678 -20.8141 -20.8141 -20.7912 -20.7912 -9.3019 -9.3019 -9.1954 -9.1954 -8.0184 -8.0184 -7.9590 -7.9590 -5.8530 -5.8530 -5.7666 -5.7666 -5.2576 -5.2576 -5.1731 -5.1731 -5.0286 -5.0286 -4.9051 -4.9051 -4.7590 -4.7590 -4.6782 -4.6782 -4.4163 -4.4163 -4.3731 -4.3731 -4.0291 -4.0291 -4.0002 -4.0002 -3.5616 -3.5616 -3.4664 -3.4664 -3.4083 -3.4083 -3.3541 -3.3541 -3.0637 -3.0637 -2.9869 -2.9869 -2.9187 -2.9187 -2.8172 -2.8172 -2.5974 -2.5974 -2.5556 -2.5556 -2.5225 -2.5225 -2.4260 -2.4260 -2.3378 -2.3378 -2.3273 -2.3273 -2.2667 -2.2667 -2.2002 -2.2002 -2.1635 -2.1635 -2.1439 -2.1439 -2.0880 -2.0880 -2.0615 -2.0615 -2.0121 -2.0121 -1.9485 -1.9485 -1.8872 -1.8872 -1.8429 -1.8429 -1.7231 -1.7231 -1.6922 -1.6922 -1.5614 -1.5614 -1.5249 -1.5249 -1.5076 -1.5076 -1.4738 -1.4738 -1.3380 -1.3380 -1.2501 -1.2501 -0.8765 -0.8765 -0.6701 -0.6701 4.4628 4.4628 4.7009 4.7009 6.1064 6.1064 6.2163 6.2163 7.1933 7.1933 7.2795 7.2795 8.8740 8.8740 9.0038 9.0038 9.4247 9.4247 9.8259 9.8259 10.1922 10.1922 10.3954 10.3954 10.9875 10.9875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.5911 ( 12478 PWs) bands (ev): -23.4771 -23.4771 -23.4737 -23.4737 -22.9952 -22.9952 -22.9950 -22.9950 -22.2326 -22.2326 -22.2295 -22.2295 -22.2091 -22.2091 -22.2067 -22.2067 -21.8987 -21.8987 -21.8956 -21.8956 -21.4057 -21.4057 -21.4026 -21.4026 -21.1754 -21.1754 -21.1666 -21.1666 -20.8155 -20.8155 -20.7922 -20.7922 -9.1110 -9.1110 -9.0294 -9.0294 -8.2801 -8.2801 -8.2691 -8.2691 -5.8112 -5.8112 -5.7566 -5.7566 -5.3267 -5.3267 -5.3222 -5.3222 -5.0200 -5.0200 -4.9106 -4.9106 -4.7368 -4.7368 -4.6730 -4.6730 -4.2619 -4.2619 -4.2363 -4.2363 -4.0113 -4.0113 -3.9719 -3.9719 -3.4568 -3.4568 -3.2945 -3.2945 -3.2749 -3.2749 -3.2465 -3.2465 -3.0956 -3.0956 -3.0511 -3.0511 -2.8615 -2.8615 -2.8055 -2.8055 -2.6654 -2.6654 -2.6460 -2.6460 -2.5960 -2.5960 -2.5363 -2.5363 -2.3889 -2.3889 -2.2938 -2.2938 -2.2858 -2.2858 -2.2584 -2.2584 -2.2253 -2.2253 -2.1286 -2.1286 -2.0764 -2.0764 -2.0680 -2.0680 -2.0219 -2.0219 -1.9378 -1.9378 -1.8772 -1.8772 -1.8349 -1.8349 -1.7264 -1.7264 -1.6885 -1.6885 -1.5415 -1.5415 -1.5282 -1.5282 -1.4978 -1.4978 -1.4794 -1.4794 -1.3305 -1.3305 -1.2494 -1.2494 -0.7339 -0.7339 -0.6852 -0.6852 4.0690 4.0690 4.3369 4.3369 6.3428 6.3428 6.4106 6.4106 7.2612 7.2612 7.3292 7.3292 9.0168 9.0168 9.1656 9.1656 9.3919 9.3919 9.6804 9.6804 10.2835 10.2835 10.3801 10.3801 10.9767 10.9767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3698-0.0324 ( 12461 PWs) bands (ev): -23.5461 -23.5461 -23.5231 -23.5231 -22.8495 -22.8495 -22.8334 -22.8334 -22.2979 -22.2979 -22.2952 -22.2952 -22.2152 -22.2152 -22.2108 -22.2108 -21.9261 -21.9261 -21.9180 -21.9180 -21.4059 -21.4059 -21.4041 -21.4041 -21.1910 -21.1910 -21.1794 -21.1794 -20.8089 -20.8089 -20.7870 -20.7870 -9.3970 -9.3970 -9.2853 -9.2853 -7.8093 -7.8093 -7.6986 -7.6986 -5.7693 -5.7693 -5.7287 -5.7287 -5.1509 -5.1509 -5.1195 -5.1195 -5.0133 -5.0133 -4.8794 -4.8794 -4.7534 -4.7534 -4.6840 -4.6840 -4.5864 -4.5864 -4.5572 -4.5572 -4.0718 -4.0718 -4.0157 -4.0157 -3.6104 -3.6104 -3.5043 -3.5043 -3.4053 -3.4053 -3.3317 -3.3317 -3.1026 -3.1026 -2.9969 -2.9969 -2.9485 -2.9485 -2.9163 -2.9163 -2.6578 -2.6578 -2.4845 -2.4845 -2.4774 -2.4774 -2.4274 -2.4274 -2.3668 -2.3668 -2.3071 -2.3071 -2.2708 -2.2708 -2.2427 -2.2427 -2.1836 -2.1836 -2.1757 -2.1757 -2.1228 -2.1228 -2.0325 -2.0325 -2.0019 -2.0019 -1.9710 -1.9710 -1.8781 -1.8781 -1.8577 -1.8577 -1.7245 -1.7245 -1.7117 -1.7117 -1.5921 -1.5921 -1.5852 -1.5852 -1.5276 -1.5276 -1.4768 -1.4768 -1.3609 -1.3609 -1.2734 -1.2734 -0.8817 -0.8817 -0.7130 -0.7130 5.1543 5.1543 5.2832 5.2832 5.7329 5.7329 5.8471 5.8471 7.1489 7.1489 7.2974 7.2974 8.6700 8.6700 8.7655 8.7655 9.4897 9.4897 9.9646 9.9646 10.3814 10.3814 10.4477 10.4477 10.8480 10.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3698 0.2632 ( 12440 PWs) bands (ev): -23.5162 -23.5162 -23.4975 -23.4975 -22.9177 -22.9177 -22.9047 -22.9047 -22.2579 -22.2579 -22.2530 -22.2530 -22.2141 -22.2141 -22.2103 -22.2103 -21.9222 -21.9222 -21.9152 -21.9152 -21.4074 -21.4074 -21.4048 -21.4048 -21.1933 -21.1933 -21.1771 -21.1771 -20.8102 -20.8102 -20.7880 -20.7880 -9.2952 -9.2952 -9.1836 -9.1836 -7.9814 -7.9814 -7.8740 -7.8740 -5.8666 -5.8666 -5.7916 -5.7916 -5.2084 -5.2084 -5.1399 -5.1399 -5.0227 -5.0227 -4.8816 -4.8816 -4.7794 -4.7794 -4.6668 -4.6668 -4.3853 -4.3853 -4.3322 -4.3322 -4.0587 -4.0587 -4.0071 -4.0071 -3.5705 -3.5705 -3.4707 -3.4707 -3.3953 -3.3953 -3.3452 -3.3452 -3.0699 -3.0699 -3.0468 -3.0468 -2.8954 -2.8954 -2.8090 -2.8090 -2.6282 -2.6282 -2.5776 -2.5776 -2.5304 -2.5304 -2.5005 -2.5005 -2.3830 -2.3830 -2.3453 -2.3453 -2.2405 -2.2405 -2.2179 -2.2179 -2.1882 -2.1882 -2.1569 -2.1569 -2.1123 -2.1123 -2.0941 -2.0941 -2.0413 -2.0413 -1.9490 -1.9490 -1.9087 -1.9087 -1.8396 -1.8396 -1.7284 -1.7284 -1.7194 -1.7194 -1.5991 -1.5991 -1.5807 -1.5807 -1.5334 -1.5334 -1.4587 -1.4587 -1.3525 -1.3525 -1.2681 -1.2681 -0.7942 -0.7942 -0.6531 -0.6531 4.6668 4.6668 4.9356 4.9356 6.0009 6.0009 6.0979 6.0979 7.1693 7.1693 7.3216 7.3216 8.6308 8.6308 8.7168 8.7168 9.6713 9.6713 10.0489 10.0489 10.3875 10.3875 10.5507 10.5507 10.8660 10.8660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3698-0.6235 ( 12478 PWs) bands (ev): -23.4747 -23.4747 -23.4721 -23.4721 -22.9813 -22.9813 -22.9798 -22.9798 -22.2263 -22.2263 -22.2238 -22.2238 -22.2095 -22.2095 -22.2074 -22.2074 -21.9158 -21.9158 -21.9129 -21.9129 -21.4076 -21.4076 -21.4054 -21.4054 -21.1938 -21.1938 -21.1762 -21.1762 -20.8115 -20.8115 -20.7898 -20.7898 -9.1167 -9.1167 -9.0264 -9.0264 -8.2275 -8.2275 -8.1813 -8.1813 -5.8687 -5.8687 -5.8021 -5.8021 -5.2112 -5.2112 -5.1986 -5.1986 -5.0129 -5.0129 -4.8975 -4.8975 -4.7656 -4.7656 -4.6693 -4.6693 -4.2561 -4.2561 -4.2304 -4.2304 -4.0736 -4.0736 -3.9928 -3.9928 -3.4892 -3.4892 -3.3189 -3.3189 -3.2806 -3.2806 -3.2560 -3.2560 -3.1028 -3.1028 -3.0381 -3.0381 -2.8190 -2.8190 -2.7253 -2.7253 -2.6969 -2.6969 -2.6798 -2.6798 -2.5861 -2.5861 -2.5229 -2.5229 -2.4609 -2.4609 -2.3671 -2.3671 -2.2820 -2.2820 -2.2500 -2.2500 -2.2210 -2.2210 -2.1946 -2.1946 -2.1565 -2.1565 -2.1025 -2.1025 -2.0379 -2.0379 -1.9360 -1.9360 -1.8958 -1.8958 -1.8282 -1.8282 -1.7272 -1.7272 -1.7164 -1.7164 -1.5989 -1.5989 -1.5753 -1.5753 -1.5178 -1.5178 -1.4667 -1.4667 -1.3581 -1.3581 -1.2638 -1.2638 -0.6746 -0.6746 -0.6256 -0.6256 4.2922 4.2922 4.5286 4.5286 6.1996 6.1996 6.3415 6.3415 7.2281 7.2281 7.3196 7.3196 8.6063 8.6063 8.7895 8.7895 9.9451 9.9451 10.1139 10.1139 10.3746 10.3746 10.4904 10.4904 10.8292 10.8292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3698-0.3279 ( 12476 PWs) bands (ev): -23.5153 -23.5153 -23.4974 -23.4974 -22.9194 -22.9194 -22.9047 -22.9047 -22.2578 -22.2578 -22.2548 -22.2548 -22.2138 -22.2138 -22.2106 -22.2106 -21.9210 -21.9210 -21.9151 -21.9151 -21.4060 -21.4060 -21.4048 -21.4048 -21.1917 -21.1917 -21.1782 -21.1782 -20.8102 -20.8102 -20.7888 -20.7888 -9.2680 -9.2680 -9.1642 -9.1642 -8.0333 -8.0333 -7.9496 -7.9496 -5.8260 -5.8260 -5.7323 -5.7323 -5.1931 -5.1931 -5.1080 -5.1080 -5.0064 -5.0064 -4.9165 -4.9165 -4.7737 -4.7737 -4.7028 -4.7028 -4.4507 -4.4507 -4.4059 -4.4059 -3.9696 -3.9696 -3.9353 -3.9353 -3.5394 -3.5394 -3.4074 -3.4074 -3.3735 -3.3735 -3.3621 -3.3621 -3.1079 -3.1079 -3.0080 -3.0080 -2.8708 -2.8708 -2.8518 -2.8518 -2.6663 -2.6663 -2.5713 -2.5713 -2.5300 -2.5300 -2.4489 -2.4489 -2.3740 -2.3740 -2.3278 -2.3278 -2.3001 -2.3001 -2.2592 -2.2592 -2.2041 -2.2041 -2.1858 -2.1858 -2.1468 -2.1468 -2.1033 -2.1033 -2.0344 -2.0344 -1.9462 -1.9462 -1.8810 -1.8810 -1.8509 -1.8509 -1.7267 -1.7267 -1.7074 -1.7074 -1.5937 -1.5937 -1.5771 -1.5771 -1.5051 -1.5051 -1.4947 -1.4947 -1.3632 -1.3632 -1.2668 -1.2668 -0.7828 -0.7828 -0.6726 -0.6726 4.6142 4.6142 4.7722 4.7722 6.0348 6.0348 6.2462 6.2462 7.2041 7.2041 7.2954 7.2954 8.6869 8.6869 8.8854 8.8854 9.6693 9.6693 10.0214 10.0214 10.3071 10.3071 10.4742 10.4742 10.7663 10.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7396 0.0647 ( 12472 PWs) bands (ev): -23.5399 -23.5399 -23.5217 -23.5217 -22.8359 -22.8359 -22.8221 -22.8221 -22.2879 -22.2879 -22.2871 -22.2871 -22.2153 -22.2153 -22.2113 -22.2113 -21.9464 -21.9464 -21.9380 -21.9380 -21.4077 -21.4077 -21.4062 -21.4062 -21.2078 -21.2078 -21.1918 -21.1918 -20.8048 -20.8048 -20.7838 -20.7838 -9.3651 -9.3651 -9.2559 -9.2559 -7.8344 -7.8344 -7.6829 -7.6829 -5.7150 -5.7150 -5.6622 -5.6622 -5.1727 -5.1727 -5.1459 -5.1459 -4.9777 -4.9777 -4.9149 -4.9149 -4.7405 -4.7405 -4.6916 -4.6916 -4.5279 -4.5279 -4.4931 -4.4931 -4.0155 -4.0155 -3.9637 -3.9637 -3.5847 -3.5847 -3.4901 -3.4901 -3.3339 -3.3339 -3.2998 -3.2998 -3.1254 -3.1254 -3.0453 -3.0453 -3.0364 -3.0364 -2.9888 -2.9888 -2.6486 -2.6486 -2.6325 -2.6325 -2.5299 -2.5299 -2.4484 -2.4484 -2.4078 -2.4078 -2.3363 -2.3363 -2.2833 -2.2833 -2.2717 -2.2717 -2.1896 -2.1896 -2.1874 -2.1874 -2.1284 -2.1284 -2.0305 -2.0305 -2.0103 -2.0103 -1.9650 -1.9650 -1.8857 -1.8857 -1.8696 -1.8696 -1.7356 -1.7356 -1.7202 -1.7202 -1.6460 -1.6460 -1.6419 -1.6419 -1.5061 -1.5061 -1.4940 -1.4940 -1.3766 -1.3766 -1.2755 -1.2755 -0.7981 -0.7981 -0.7396 -0.7396 5.2010 5.2010 5.3041 5.3041 5.7833 5.7833 5.9346 5.9346 7.1665 7.1665 7.3589 7.3589 8.6529 8.6529 8.7145 8.7145 9.5640 9.5640 9.8694 9.8694 10.4533 10.4533 10.5612 10.5612 10.9005 10.9008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7396 0.3603 ( 12471 PWs) bands (ev): -23.5107 -23.5107 -23.4963 -23.4963 -22.9038 -22.9038 -22.8920 -22.8920 -22.2507 -22.2507 -22.2464 -22.2464 -22.2147 -22.2147 -22.2115 -22.2115 -21.9396 -21.9396 -21.9332 -21.9332 -21.4086 -21.4086 -21.4075 -21.4075 -21.2094 -21.2094 -21.1898 -21.1898 -20.8060 -20.8060 -20.7857 -20.7857 -9.2616 -9.2616 -9.1535 -9.1535 -7.9904 -7.9904 -7.8668 -7.8668 -5.8563 -5.8563 -5.7716 -5.7716 -5.1150 -5.1150 -5.0651 -5.0651 -4.9880 -4.9880 -4.8921 -4.8921 -4.8004 -4.8004 -4.6917 -4.6917 -4.4034 -4.4034 -4.3492 -4.3492 -4.0033 -4.0033 -3.9536 -3.9536 -3.5519 -3.5519 -3.4258 -3.4258 -3.3881 -3.3881 -3.3412 -3.3412 -3.1172 -3.1172 -3.0592 -3.0592 -2.9029 -2.9029 -2.8568 -2.8568 -2.6231 -2.6231 -2.5960 -2.5960 -2.5744 -2.5744 -2.4968 -2.4968 -2.4660 -2.4660 -2.3916 -2.3916 -2.3018 -2.3018 -2.2661 -2.2661 -2.2211 -2.2211 -2.2087 -2.2087 -2.1239 -2.1239 -2.0815 -2.0815 -2.0438 -2.0438 -1.9425 -1.9425 -1.9055 -1.9055 -1.8481 -1.8481 -1.7404 -1.7404 -1.7194 -1.7194 -1.6517 -1.6517 -1.6317 -1.6317 -1.5261 -1.5261 -1.4665 -1.4665 -1.3801 -1.3801 -1.2735 -1.2735 -0.7147 -0.7147 -0.6588 -0.6588 4.8359 4.8359 5.0271 5.0271 5.8835 5.8835 6.1188 6.1188 7.1856 7.1856 7.3523 7.3523 8.5254 8.5254 8.6513 8.6513 9.8126 9.8126 10.0931 10.0931 10.4969 10.4969 10.6837 10.6837 10.8864 10.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7396-0.5264 ( 12478 PWs) bands (ev): -23.4722 -23.4722 -23.4707 -23.4707 -22.9664 -22.9664 -22.9641 -22.9641 -22.2185 -22.2185 -22.2163 -22.2163 -22.2130 -22.2130 -22.2111 -22.2111 -21.9303 -21.9303 -21.9297 -21.9297 -21.4095 -21.4095 -21.4090 -21.4090 -21.2108 -21.2108 -21.1882 -21.1882 -20.8072 -20.8072 -20.7875 -20.7875 -9.1216 -9.1216 -9.0231 -9.0231 -8.1616 -8.1616 -8.1003 -8.1003 -5.9319 -5.9319 -5.8578 -5.8578 -5.0685 -5.0685 -5.0363 -5.0363 -4.9867 -4.9867 -4.8820 -4.8820 -4.8227 -4.8227 -4.6921 -4.6921 -4.2228 -4.2228 -4.2108 -4.2108 -4.1463 -4.1463 -4.0493 -4.0493 -3.5170 -3.5170 -3.3237 -3.3237 -3.3219 -3.3219 -3.2750 -3.2750 -3.1109 -3.1109 -3.0216 -3.0216 -2.7819 -2.7819 -2.7117 -2.7117 -2.6778 -2.6778 -2.6395 -2.6395 -2.5889 -2.5889 -2.5313 -2.5313 -2.5162 -2.5162 -2.4333 -2.4333 -2.3485 -2.3485 -2.3450 -2.3450 -2.2602 -2.2602 -2.2427 -2.2427 -2.1660 -2.1660 -2.0999 -2.0999 -2.0164 -2.0164 -1.9215 -1.9215 -1.9101 -1.9101 -1.8284 -1.8284 -1.7424 -1.7424 -1.7219 -1.7219 -1.6495 -1.6495 -1.6342 -1.6342 -1.5279 -1.5279 -1.4528 -1.4528 -1.3848 -1.3848 -1.2710 -1.2710 -0.6227 -0.6227 -0.5743 -0.5743 4.5541 4.5541 4.7546 4.7546 6.0083 6.0083 6.2096 6.2096 7.2174 7.2174 7.3320 7.3320 8.4304 8.4304 8.5505 8.5505 10.1460 10.1460 10.3494 10.3494 10.4224 10.4224 10.7623 10.7623 10.9044 10.9045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4127 ev ! total energy = -860.51061422 Ry Harris-Foulkes estimate = -860.51061421 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.25407883 Ry hartree contribution = 326.03108511 Ry xc contribution = -201.67191632 Ry ewald contribution = -470.61570418 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SbAsF8.save init_run : 5.00s CPU 5.18s WALL ( 1 calls) electrons : 267.02s CPU 270.60s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 4.22s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 234.90s CPU 236.70s WALL ( 16 calls) sum_band : 29.76s CPU 30.63s WALL ( 16 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 17 calls) v_h : 0.00s CPU 0.02s WALL ( 17 calls) v_xc : 0.18s CPU 0.17s WALL ( 17 calls) newd : 2.03s CPU 2.92s WALL ( 17 calls) mix_rho : 0.18s CPU 0.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.74s WALL ( 660 calls) cegterg : 223.32s CPU 224.96s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.79s WALL ( 320 calls) addusdens : 1.61s CPU 2.29s WALL ( 16 calls) Called by *egterg: h_psi : 130.40s CPU 131.50s WALL ( 1125 calls) s_psi : 17.52s CPU 17.45s WALL ( 1125 calls) g_psi : 0.41s CPU 0.38s WALL ( 785 calls) cdiaghg : 40.88s CPU 41.52s WALL ( 1105 calls) cegterg:over : 14.33s CPU 14.30s WALL ( 785 calls) cegterg:upda : 10.16s CPU 10.15s WALL ( 785 calls) cegterg:last : 4.44s CPU 4.45s WALL ( 320 calls) cdiaghg:chol : 2.62s CPU 2.65s WALL ( 1105 calls) cdiaghg:inve : 2.00s CPU 2.09s WALL ( 1105 calls) cdiaghg:para : 3.56s CPU 3.63s WALL ( 2210 calls) Called by h_psi: h_psi:vloc : 102.02s CPU 103.10s WALL ( 1125 calls) h_psi:vnl : 27.48s CPU 27.49s WALL ( 1125 calls) add_vuspsi : 13.21s CPU 13.18s WALL ( 1125 calls) General routines calbec : 19.34s CPU 19.45s WALL ( 1445 calls) fft : 0.48s CPU 0.47s WALL ( 511 calls) ffts : 0.04s CPU 0.04s WALL ( 132 calls) fftw : 111.32s CPU 112.51s WALL ( 654284 calls) interpolate : 0.14s CPU 0.15s WALL ( 132 calls) Parallel routines fft_scatter : 39.18s CPU 39.99s WALL ( 654927 calls) PWSCF : 4m39.09s CPU 4m45.88s WALL This run was terminated on: 19:39:36 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=