Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:38:51 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 16 4 2068 825 122 Max 31 17 5 2079 851 136 Sum 2185 1197 345 149157 60529 9297 bravais-lattice index = 14 lattice parameter (alat) = 8.3337 a.u. unit-cell volume = 1535.5541 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 8.333692 celldm(2)= 1.231293 celldm(3)= 2.183673 celldm(4)= 0.162293 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 1.231293 0.000000 ) a(3) = ( 0.000000 0.354394 2.154724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.812155 -0.133578 ) b(3) = ( 0.000000 0.000000 0.464097 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Ba 10.00 137.32700 Ba( 1.00) N 5.00 14.00670 N( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1546989), wk = 0.0222222 k( 3) = ( 0.0000000 0.1624309 -0.0267155), wk = 0.0222222 k( 4) = ( 0.0000000 0.1624309 0.1279833), wk = 0.0222222 k( 5) = ( 0.0000000 0.1624309 -0.1814144), wk = 0.0222222 k( 6) = ( 0.0000000 0.3248619 -0.0534311), wk = 0.0222222 k( 7) = ( 0.0000000 0.3248619 0.1012678), wk = 0.0222222 k( 8) = ( 0.0000000 0.3248619 -0.2081299), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.1546989), wk = 0.0444444 k( 11) = ( 0.1666667 0.1624309 -0.0267155), wk = 0.0444444 k( 12) = ( 0.1666667 0.1624309 0.1279833), wk = 0.0444444 k( 13) = ( 0.1666667 0.1624309 -0.1814144), wk = 0.0444444 k( 14) = ( 0.1666667 0.3248619 -0.0534311), wk = 0.0444444 k( 15) = ( 0.1666667 0.3248619 0.1012678), wk = 0.0444444 k( 16) = ( 0.1666667 0.3248619 -0.2081299), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 -0.0000000 0.1546989), wk = 0.0444444 k( 19) = ( 0.3333333 0.1624309 -0.0267155), wk = 0.0444444 k( 20) = ( 0.3333333 0.1624309 0.1279833), wk = 0.0444444 k( 21) = ( 0.3333333 0.1624309 -0.1814144), wk = 0.0444444 k( 22) = ( 0.3333333 0.3248619 -0.0534311), wk = 0.0444444 k( 23) = ( 0.3333333 0.3248619 0.1012678), wk = 0.0444444 k( 24) = ( 0.3333333 0.3248619 -0.2081299), wk = 0.0444444 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.1546989), wk = 0.0222222 k( 27) = ( -0.5000000 0.1624309 -0.0267155), wk = 0.0222222 k( 28) = ( -0.5000000 0.1624309 0.1279833), wk = 0.0222222 k( 29) = ( -0.5000000 0.1624309 -0.1814144), wk = 0.0222222 k( 30) = ( -0.5000000 0.3248619 -0.0534311), wk = 0.0222222 k( 31) = ( -0.5000000 0.3248619 0.1012678), wk = 0.0222222 k( 32) = ( -0.5000000 0.3248619 -0.2081299), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 19) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 22) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 23) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 24) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 149157 G-vectors FFT dimensions: ( 48, 60, 108) Smooth grid: 60529 G-vectors FFT dimensions: ( 36, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 214, 96) NL pseudopotentials 0.39 Mb ( 107, 238) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2073) G-vector shells 0.02 Mb ( 2022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 214, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.70 Mb ( 238, 2, 96) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 79.96584, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 42.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -370.57211020 Ry Harris-Foulkes estimate = -371.77310880 Ry estimated scf accuracy < 1.73831828 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 3.5 total cpu time spent up to now is 36.7 secs total energy = -370.80399150 Ry Harris-Foulkes estimate = -371.67293001 Ry estimated scf accuracy < 1.76273136 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 48.8 secs total energy = -371.16711890 Ry Harris-Foulkes estimate = -371.28628727 Ry estimated scf accuracy < 0.27155185 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.7 total cpu time spent up to now is 61.1 secs total energy = -371.21749372 Ry Harris-Foulkes estimate = -371.24779802 Ry estimated scf accuracy < 0.08201948 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.6 total cpu time spent up to now is 72.4 secs total energy = -371.23271609 Ry Harris-Foulkes estimate = -371.23514622 Ry estimated scf accuracy < 0.00631683 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 3.3 total cpu time spent up to now is 85.8 secs total energy = -371.23375201 Ry Harris-Foulkes estimate = -371.23431837 Ry estimated scf accuracy < 0.00131413 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.9 total cpu time spent up to now is 98.2 secs total energy = -371.23403844 Ry Harris-Foulkes estimate = -371.23424599 Ry estimated scf accuracy < 0.00068100 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 108.8 secs total energy = -371.23413998 Ry Harris-Foulkes estimate = -371.23415375 Ry estimated scf accuracy < 0.00003272 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.1 total cpu time spent up to now is 120.9 secs total energy = -371.23414871 Ry Harris-Foulkes estimate = -371.23414906 Ry estimated scf accuracy < 0.00000153 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.5 total cpu time spent up to now is 134.1 secs total energy = -371.23414916 Ry Harris-Foulkes estimate = -371.23414918 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 145.8 secs total energy = -371.23414922 Ry Harris-Foulkes estimate = -371.23414921 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 159.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7539 PWs) bands (ev): -21.7506 -21.7506 -21.7347 -21.7347 -18.7858 -18.7858 -18.6199 -18.6199 -18.2681 -18.2681 -18.1561 -18.1561 -14.3369 -14.3369 -14.2984 -14.2984 -13.9515 -13.9515 -13.8910 -13.8910 -8.4241 -8.4241 -8.3625 -8.3625 -6.5959 -6.5959 -6.4484 -6.4484 -6.3893 -6.3893 -6.3121 -6.3121 -3.1150 -3.1150 -2.9680 -2.9680 -2.8059 -2.8059 -2.7721 -2.7721 -2.7311 -2.7311 -2.5488 -2.5488 -2.4562 -2.4562 -2.4356 -2.4356 -2.1079 -2.1079 -2.0828 -2.0828 -1.9357 -1.9357 -1.8133 -1.8133 -0.7615 -0.7615 -0.6458 -0.6458 -0.3283 -0.3283 -0.2449 -0.2449 2.9162 2.9162 3.0256 3.0256 3.1623 3.1623 3.2287 3.2287 3.4792 3.4792 3.4797 3.4797 3.6618 3.6618 3.7701 3.7701 7.7587 7.7587 7.9304 7.9304 8.3529 8.3529 8.7060 8.7060 8.7395 8.7395 9.0700 9.0700 9.2111 9.2111 9.2483 9.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1547 ( 7563 PWs) bands (ev): -21.7487 -21.7487 -21.7365 -21.7365 -18.7860 -18.7860 -18.6200 -18.6200 -18.2676 -18.2676 -18.1562 -18.1562 -14.3369 -14.3369 -14.2987 -14.2987 -13.9517 -13.9517 -13.8910 -13.8910 -8.4140 -8.4140 -8.3719 -8.3719 -6.5725 -6.5725 -6.4703 -6.4703 -6.3772 -6.3772 -6.3260 -6.3260 -3.1043 -3.1043 -2.9786 -2.9786 -2.9650 -2.9650 -2.7736 -2.7736 -2.6533 -2.6533 -2.5505 -2.5505 -2.3977 -2.3977 -2.3010 -2.3010 -2.1303 -2.1303 -2.1076 -2.1076 -2.0067 -2.0067 -1.7866 -1.7866 -0.7654 -0.7654 -0.6656 -0.6656 -0.3222 -0.3222 -0.2463 -0.2463 2.9684 2.9684 3.0221 3.0221 3.1111 3.1111 3.2724 3.2724 3.3534 3.3534 3.5547 3.5547 3.6654 3.6654 3.7622 3.7622 7.7993 7.7993 8.1214 8.1214 8.2716 8.2716 8.5193 8.5193 8.7093 8.7093 9.0212 9.0212 9.2223 9.2223 9.2672 9.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1624-0.0267 ( 7565 PWs) bands (ev): -21.7473 -21.7473 -21.7335 -21.7335 -18.7889 -18.7889 -18.6221 -18.6221 -18.2590 -18.2590 -18.1675 -18.1675 -14.3437 -14.3437 -14.2920 -14.2920 -13.9489 -13.9489 -13.8998 -13.8998 -8.4279 -8.4279 -8.3655 -8.3655 -6.6050 -6.6050 -6.4678 -6.4678 -6.3847 -6.3847 -6.3132 -6.3132 -3.0759 -3.0759 -3.0017 -3.0017 -2.7930 -2.7930 -2.6526 -2.6526 -2.5995 -2.5995 -2.5203 -2.5203 -2.4711 -2.4711 -2.3902 -2.3902 -2.1453 -2.1453 -2.1182 -2.1182 -1.8706 -1.8706 -1.7943 -1.7943 -0.7626 -0.7626 -0.6936 -0.6936 -0.4574 -0.4574 -0.3929 -0.3929 2.8936 2.8936 2.9673 2.9673 3.1942 3.1942 3.2522 3.2522 3.4615 3.4615 3.5805 3.5805 3.6126 3.6126 3.6390 3.6390 8.0317 8.0317 8.1077 8.1077 8.2283 8.2283 8.5519 8.5519 8.7190 8.7190 9.0077 9.0077 9.0507 9.0507 9.3912 9.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1624 0.1280 ( 7562 PWs) bands (ev): -21.7463 -21.7463 -21.7345 -21.7345 -18.7890 -18.7890 -18.6222 -18.6222 -18.2586 -18.2586 -18.1675 -18.1675 -14.3436 -14.3436 -14.2919 -14.2919 -13.9493 -13.9493 -13.8999 -13.8999 -8.4237 -8.4237 -8.3690 -8.3690 -6.5961 -6.5961 -6.4748 -6.4748 -6.3809 -6.3809 -6.3162 -6.3162 -3.1073 -3.1073 -3.0096 -3.0096 -2.8186 -2.8186 -2.7708 -2.7708 -2.5282 -2.5282 -2.5001 -2.5001 -2.4510 -2.4510 -2.2430 -2.2430 -2.1561 -2.1561 -2.1327 -2.1327 -1.9162 -1.9162 -1.7749 -1.7749 -0.7857 -0.7857 -0.6991 -0.6991 -0.5136 -0.5136 -0.3309 -0.3309 2.9039 2.9039 2.9411 2.9411 3.2350 3.2350 3.2616 3.2616 3.4283 3.4283 3.5587 3.5587 3.6158 3.6158 3.6367 3.6367 7.9855 7.9855 8.2095 8.2095 8.3038 8.3038 8.5010 8.5010 8.7707 8.7707 9.0082 9.0082 9.0754 9.0754 9.2961 9.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1624-0.1814 ( 7566 PWs) bands (ev): -21.7455 -21.7455 -21.7353 -21.7353 -18.7891 -18.7891 -18.6222 -18.6222 -18.2584 -18.2584 -18.1676 -18.1676 -14.3439 -14.3439 -14.2921 -14.2921 -13.9489 -13.9489 -13.8998 -13.8998 -8.4199 -8.4199 -8.3728 -8.3728 -6.5875 -6.5875 -6.4813 -6.4813 -6.3738 -6.3738 -6.3277 -6.3277 -3.0856 -3.0856 -3.0157 -3.0157 -2.8684 -2.8684 -2.7382 -2.7382 -2.5335 -2.5335 -2.4995 -2.4995 -2.4159 -2.4159 -2.2299 -2.2299 -2.1691 -2.1691 -2.1071 -2.1071 -1.9387 -1.9387 -1.8238 -1.8238 -0.7634 -0.7634 -0.6773 -0.6773 -0.5238 -0.5238 -0.3474 -0.3474 2.8884 2.8884 2.9788 2.9788 3.1177 3.1177 3.3328 3.3328 3.3957 3.3957 3.6061 3.6061 3.6294 3.6294 3.6401 3.6401 7.9676 7.9676 8.1908 8.1908 8.3316 8.3316 8.4868 8.4868 8.7488 8.7488 9.0015 9.0015 9.1014 9.1014 9.2755 9.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3249-0.0534 ( 7564 PWs) bands (ev): -21.7416 -21.7416 -21.7320 -21.7320 -18.7939 -18.7939 -18.6255 -18.6255 -18.2349 -18.2349 -18.1952 -18.1952 -14.3515 -14.3515 -14.2839 -14.2839 -13.9398 -13.9398 -13.9198 -13.9198 -8.4236 -8.4236 -8.3806 -8.3806 -6.6063 -6.6063 -6.5115 -6.5115 -6.3710 -6.3710 -6.3202 -6.3202 -3.0628 -3.0628 -3.0349 -3.0349 -2.6321 -2.6321 -2.5566 -2.5566 -2.5233 -2.5233 -2.4674 -2.4674 -2.3993 -2.3993 -2.2585 -2.2585 -2.2426 -2.2426 -2.0998 -2.0998 -1.7784 -1.7784 -1.6122 -1.6122 -1.1491 -1.1491 -0.8534 -0.8534 -0.5548 -0.5548 -0.4687 -0.4687 2.8541 2.8541 2.9606 2.9606 3.1050 3.1050 3.3008 3.3008 3.3221 3.3221 3.5173 3.5173 3.6242 3.6242 3.7196 3.7196 8.0372 8.0372 8.3385 8.3385 8.3668 8.3668 8.5761 8.5761 8.6046 8.6046 8.7861 8.7861 9.1080 9.1080 9.4215 9.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3249 0.1013 ( 7587 PWs) bands (ev): -21.7416 -21.7416 -21.7321 -21.7321 -18.7941 -18.7941 -18.6257 -18.6257 -18.2347 -18.2347 -18.1949 -18.1949 -14.3514 -14.3514 -14.2838 -14.2838 -13.9401 -13.9401 -13.9199 -13.9199 -8.4233 -8.4233 -8.3805 -8.3805 -6.6061 -6.6061 -6.5120 -6.5120 -6.3717 -6.3717 -6.3142 -6.3142 -3.0787 -3.0787 -3.0664 -3.0664 -2.6767 -2.6767 -2.5952 -2.5952 -2.5515 -2.5515 -2.4185 -2.4185 -2.3807 -2.3807 -2.2375 -2.2375 -2.1726 -2.1726 -2.0874 -2.0874 -1.7226 -1.7226 -1.6374 -1.6374 -1.0912 -1.0912 -1.0088 -1.0088 -0.5267 -0.5267 -0.4375 -0.4375 2.8287 2.8287 2.9320 2.9320 3.1794 3.1794 3.2697 3.2697 3.2931 3.2931 3.5489 3.5489 3.6091 3.6091 3.7210 3.7210 8.0756 8.0756 8.2099 8.2099 8.4179 8.4179 8.5813 8.5813 8.7033 8.7033 8.8350 8.8350 9.1153 9.1153 9.3730 9.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3249-0.2081 ( 7582 PWs) bands (ev): -21.7410 -21.7410 -21.7327 -21.7327 -18.7941 -18.7941 -18.6257 -18.6257 -18.2345 -18.2345 -18.1951 -18.1951 -14.3516 -14.3516 -14.2840 -14.2840 -13.9399 -13.9399 -13.9198 -13.9198 -8.4206 -8.4206 -8.3833 -8.3833 -6.6002 -6.6002 -6.5171 -6.5171 -6.3657 -6.3657 -6.3221 -6.3221 -3.0743 -3.0743 -3.0680 -3.0680 -2.7053 -2.7053 -2.5776 -2.5776 -2.5544 -2.5544 -2.3805 -2.3805 -2.3571 -2.3571 -2.2669 -2.2669 -2.2183 -2.2183 -1.9990 -1.9990 -1.8027 -1.8027 -1.6269 -1.6269 -1.1635 -1.1635 -0.9144 -0.9144 -0.5338 -0.5338 -0.4461 -0.4461 2.8789 2.8789 2.8913 2.8913 3.0325 3.0325 3.3475 3.3475 3.4161 3.4161 3.5039 3.5039 3.6230 3.6230 3.6917 3.6917 8.0454 8.0454 8.2873 8.2873 8.3824 8.3824 8.5128 8.5128 8.7422 8.7422 8.8076 8.8076 9.1908 9.1908 9.3530 9.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7559 PWs) bands (ev): -21.7427 -21.7427 -21.7290 -21.7290 -18.7762 -18.7762 -18.6324 -18.6324 -18.2599 -18.2599 -18.1631 -18.1631 -14.3315 -14.3315 -14.2982 -14.2982 -13.9473 -13.9473 -13.8949 -13.8949 -8.4437 -8.4437 -8.3911 -8.3911 -6.5910 -6.5910 -6.4832 -6.4832 -6.4522 -6.4522 -6.4173 -6.4173 -3.1315 -3.1315 -3.0630 -3.0630 -2.8246 -2.8246 -2.7082 -2.7082 -2.5764 -2.5764 -2.5592 -2.5592 -2.3815 -2.3815 -2.3023 -2.3023 -2.1351 -2.1351 -2.0773 -2.0773 -2.0038 -2.0038 -1.8451 -1.8451 -0.7509 -0.7509 -0.6613 -0.6613 -0.3787 -0.3787 -0.2975 -0.2975 2.8286 2.8286 3.0836 3.0836 3.2464 3.2464 3.2875 3.2875 3.4339 3.4339 3.5134 3.5134 3.6187 3.6187 3.7353 3.7353 7.9352 7.9352 8.1067 8.1067 8.4071 8.4071 8.7519 8.7519 8.8599 8.8599 9.0179 9.0179 9.0985 9.0985 9.2465 9.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1547 ( 7559 PWs) bands (ev): -21.7412 -21.7412 -21.7306 -21.7306 -18.7763 -18.7763 -18.6326 -18.6326 -18.2595 -18.2595 -18.1631 -18.1631 -14.3315 -14.3315 -14.2983 -14.2983 -13.9475 -13.9475 -13.8949 -13.8949 -8.4355 -8.4355 -8.3987 -8.3987 -6.5738 -6.5738 -6.4822 -6.4822 -6.4606 -6.4606 -6.4257 -6.4257 -3.2073 -3.2073 -3.0822 -3.0822 -2.7434 -2.7434 -2.7056 -2.7056 -2.6177 -2.6177 -2.5329 -2.5329 -2.3636 -2.3636 -2.2116 -2.2116 -2.1536 -2.1536 -2.1208 -2.1208 -1.9960 -1.9960 -1.8558 -1.8558 -0.7614 -0.7614 -0.6688 -0.6688 -0.3734 -0.3734 -0.3025 -0.3025 2.8820 2.8820 3.0463 3.0463 3.1967 3.1967 3.2865 3.2865 3.4439 3.4439 3.5272 3.5272 3.6232 3.6232 3.7215 3.7215 7.9785 7.9785 8.2378 8.2378 8.3481 8.3481 8.6002 8.6002 8.8569 8.8569 9.0066 9.0066 9.1402 9.1402 9.3138 9.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1624-0.0267 ( 7558 PWs) bands (ev): -21.7399 -21.7399 -21.7279 -21.7279 -18.7781 -18.7781 -18.6334 -18.6334 -18.2521 -18.2521 -18.1731 -18.1731 -14.3400 -14.3400 -14.2950 -14.2950 -13.9455 -13.9455 -13.9030 -13.9030 -8.4458 -8.4458 -8.3916 -8.3916 -6.5932 -6.5932 -6.4995 -6.4995 -6.4524 -6.4524 -6.4129 -6.4129 -3.1145 -3.1145 -3.0607 -3.0607 -2.7314 -2.7314 -2.6885 -2.6885 -2.5698 -2.5698 -2.4910 -2.4910 -2.4168 -2.4168 -2.2497 -2.2497 -2.1145 -2.1145 -2.0758 -2.0758 -1.9289 -1.9289 -1.8505 -1.8505 -0.7545 -0.7545 -0.6856 -0.6856 -0.4987 -0.4987 -0.4431 -0.4431 2.8607 2.8607 3.0331 3.0331 3.2358 3.2358 3.2786 3.2786 3.4708 3.4708 3.4932 3.4932 3.5750 3.5750 3.6726 3.6726 8.1391 8.1391 8.2174 8.2174 8.3450 8.3450 8.5993 8.5993 8.7924 8.7924 8.8975 8.8975 9.1798 9.1798 9.2388 9.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1624 0.1280 ( 7560 PWs) bands (ev): -21.7390 -21.7390 -21.7288 -21.7288 -18.7782 -18.7782 -18.6336 -18.6336 -18.2518 -18.2518 -18.1731 -18.1731 -14.3399 -14.3399 -14.2950 -14.2950 -13.9459 -13.9459 -13.9030 -13.9030 -8.4426 -8.4426 -8.3943 -8.3943 -6.5863 -6.5863 -6.4909 -6.4909 -6.4657 -6.4657 -6.4127 -6.4127 -3.1511 -3.1511 -3.0751 -3.0751 -2.7978 -2.7978 -2.6711 -2.6711 -2.5490 -2.5490 -2.4696 -2.4696 -2.3698 -2.3698 -2.2123 -2.2123 -2.1316 -2.1316 -2.0649 -2.0649 -1.9325 -1.9325 -1.8388 -1.8388 -0.7388 -0.7388 -0.6925 -0.6925 -0.5722 -0.5722 -0.4094 -0.4094 2.8980 2.8980 3.0166 3.0166 3.2129 3.2129 3.2939 3.2939 3.4646 3.4646 3.4894 3.4894 3.5497 3.5497 3.6779 3.6779 8.0848 8.0848 8.3349 8.3349 8.3920 8.3920 8.5996 8.5996 8.6943 8.6943 8.9916 8.9916 9.1695 9.1695 9.2022 9.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1624-0.1814 ( 7551 PWs) bands (ev): -21.7383 -21.7383 -21.7295 -21.7295 -18.7782 -18.7782 -18.6336 -18.6336 -18.2517 -18.2517 -18.1731 -18.1731 -14.3400 -14.3400 -14.2952 -14.2952 -13.9456 -13.9456 -13.9030 -13.9030 -8.4395 -8.4395 -8.3975 -8.3975 -6.5820 -6.5820 -6.4964 -6.4964 -6.4467 -6.4467 -6.4312 -6.4312 -3.1644 -3.1644 -3.0899 -3.0899 -2.7493 -2.7493 -2.6815 -2.6815 -2.5284 -2.5284 -2.4755 -2.4755 -2.3115 -2.3115 -2.2692 -2.2692 -2.1247 -2.1247 -2.0469 -2.0469 -1.9470 -1.9470 -1.8913 -1.8913 -0.7432 -0.7432 -0.6880 -0.6880 -0.5556 -0.5556 -0.4050 -0.4050 2.9056 2.9056 3.0404 3.0404 3.0714 3.0714 3.3474 3.3474 3.4382 3.4382 3.4959 3.4959 3.6300 3.6300 3.6750 3.6750 8.0678 8.0678 8.3004 8.3004 8.4132 8.4132 8.5596 8.5596 8.7726 8.7726 8.9912 8.9912 9.1532 9.1532 9.2309 9.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3249-0.0534 ( 7570 PWs) bands (ev): -21.7348 -21.7348 -21.7265 -21.7265 -18.7811 -18.7811 -18.6351 -18.6351 -18.2315 -18.2315 -18.1972 -18.1972 -14.3508 -14.3508 -14.2924 -14.2924 -13.9383 -13.9383 -13.9209 -13.9209 -8.4401 -8.4401 -8.4019 -8.4019 -6.5952 -6.5952 -6.5184 -6.5184 -6.4518 -6.4518 -6.4137 -6.4137 -3.0828 -3.0828 -3.0666 -3.0666 -2.6809 -2.6809 -2.5942 -2.5942 -2.5339 -2.5339 -2.5148 -2.5148 -2.3215 -2.3215 -2.1949 -2.1949 -2.1098 -2.1098 -2.0060 -2.0060 -1.8086 -1.8086 -1.6790 -1.6790 -1.1065 -1.1065 -0.8307 -0.8307 -0.5739 -0.5739 -0.5092 -0.5092 2.8729 2.8729 2.9425 2.9425 3.1337 3.1337 3.2466 3.2466 3.3479 3.3479 3.5408 3.5408 3.6439 3.6439 3.6934 3.6934 8.0143 8.0143 8.1770 8.1770 8.5527 8.5527 8.5963 8.5963 8.7697 8.7697 8.8176 8.8176 9.2098 9.2098 9.3876 9.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3249 0.1013 ( 7578 PWs) bands (ev): -21.7348 -21.7348 -21.7266 -21.7266 -18.7812 -18.7812 -18.6352 -18.6352 -18.2314 -18.2314 -18.1970 -18.1970 -14.3508 -14.3508 -14.2923 -14.2923 -13.9386 -13.9386 -13.9210 -13.9210 -8.4398 -8.4398 -8.4017 -8.4017 -6.5929 -6.5929 -6.5143 -6.5143 -6.4640 -6.4640 -6.4047 -6.4047 -3.1137 -3.1137 -3.0740 -3.0740 -2.7406 -2.7406 -2.6138 -2.6138 -2.5365 -2.5365 -2.4356 -2.4356 -2.3340 -2.3340 -2.1944 -2.1944 -2.0839 -2.0839 -1.9782 -1.9782 -1.7486 -1.7486 -1.7012 -1.7012 -1.0551 -1.0551 -0.9212 -0.9212 -0.5660 -0.5660 -0.5183 -0.5183 2.8976 2.8976 2.9233 2.9233 3.1462 3.1462 3.2197 3.2197 3.3533 3.3533 3.5662 3.5662 3.6197 3.6197 3.6768 3.6768 8.0307 8.0307 8.2033 8.2033 8.5354 8.5354 8.5821 8.5821 8.7999 8.7999 8.9656 8.9656 9.1301 9.1301 9.3676 9.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3249-0.2081 ( 7578 PWs) bands (ev): -21.7343 -21.7343 -21.7271 -21.7271 -18.7813 -18.7813 -18.6352 -18.6352 -18.2312 -18.2312 -18.1971 -18.1971 -14.3508 -14.3508 -14.2924 -14.2924 -13.9385 -13.9385 -13.9209 -13.9209 -8.4376 -8.4376 -8.4039 -8.4039 -6.5896 -6.5896 -6.5206 -6.5206 -6.4505 -6.4505 -6.4156 -6.4156 -3.1126 -3.1126 -3.0844 -3.0844 -2.7402 -2.7402 -2.6372 -2.6372 -2.5018 -2.5018 -2.4033 -2.4033 -2.3237 -2.3237 -2.2050 -2.2050 -2.0942 -2.0942 -1.9776 -1.9776 -1.7934 -1.7934 -1.6834 -1.6834 -1.1064 -1.1064 -0.8653 -0.8653 -0.5827 -0.5827 -0.5002 -0.5002 2.8796 2.8796 2.9713 2.9713 3.0342 3.0342 3.2316 3.2316 3.4444 3.4444 3.4792 3.4792 3.6672 3.6672 3.6979 3.6979 8.0095 8.0095 8.1545 8.1545 8.5645 8.5645 8.6023 8.6023 8.8147 8.8147 8.9297 8.9297 9.1940 9.1940 9.3869 9.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7598 PWs) bands (ev): -21.7262 -21.7262 -21.7183 -21.7183 -18.7489 -18.7489 -18.6658 -18.6658 -18.2382 -18.2382 -18.1823 -18.1823 -14.3188 -14.3188 -14.2995 -14.2995 -13.9360 -13.9360 -13.9058 -13.9058 -8.4856 -8.4856 -8.4561 -8.4561 -6.6864 -6.6864 -6.6358 -6.6358 -6.5023 -6.5023 -6.4379 -6.4379 -3.2628 -3.2628 -3.1396 -3.1396 -2.7503 -2.7503 -2.6073 -2.6073 -2.5929 -2.5929 -2.3837 -2.3837 -2.3585 -2.3585 -2.3090 -2.3090 -2.1594 -2.1594 -2.0843 -2.0843 -1.9054 -1.9054 -1.8306 -1.8306 -0.6953 -0.6953 -0.6681 -0.6681 -0.4714 -0.4714 -0.4058 -0.4058 2.8370 2.8370 3.2220 3.2220 3.2453 3.2453 3.3306 3.3306 3.4048 3.4048 3.4738 3.4738 3.5809 3.5809 3.6594 3.6594 8.2917 8.2917 8.5196 8.5196 8.5327 8.5327 8.5955 8.5955 8.8427 8.8427 8.9185 8.9185 9.1686 9.1686 9.4271 9.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1547 ( 7560 PWs) bands (ev): -21.7253 -21.7253 -21.7192 -21.7192 -18.7489 -18.7489 -18.6659 -18.6659 -18.2379 -18.2379 -18.1823 -18.1823 -14.3187 -14.3187 -14.2995 -14.2995 -13.9361 -13.9361 -13.9058 -13.9058 -8.4817 -8.4817 -8.4600 -8.4600 -6.6823 -6.6823 -6.6431 -6.6431 -6.4880 -6.4880 -6.4450 -6.4450 -3.3276 -3.3276 -3.1616 -3.1616 -2.6973 -2.6973 -2.6227 -2.6227 -2.5558 -2.5558 -2.4727 -2.4727 -2.2886 -2.2886 -2.2323 -2.2323 -2.1017 -2.1017 -2.0672 -2.0672 -1.9610 -1.9610 -1.8851 -1.8851 -0.7092 -0.7092 -0.6545 -0.6545 -0.4643 -0.4643 -0.4191 -0.4191 2.9018 2.9018 3.1052 3.1052 3.2650 3.2650 3.3023 3.3023 3.4052 3.4052 3.4861 3.4861 3.5759 3.5759 3.6783 3.6783 8.3302 8.3302 8.3993 8.3993 8.6454 8.6454 8.6664 8.6664 8.8771 8.8771 8.9594 8.9594 9.1145 9.1145 9.4418 9.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624-0.0267 ( 7577 PWs) bands (ev): -21.7242 -21.7242 -21.7173 -21.7173 -18.7483 -18.7483 -18.6646 -18.6646 -18.2340 -18.2340 -18.1885 -18.1885 -14.3301 -14.3301 -14.3039 -14.3039 -13.9364 -13.9364 -13.9117 -13.9117 -8.4850 -8.4850 -8.4499 -8.4499 -6.6665 -6.6665 -6.6253 -6.6253 -6.5298 -6.5298 -6.4430 -6.4430 -3.2112 -3.2112 -3.1196 -3.1196 -2.7362 -2.7362 -2.6965 -2.6965 -2.4982 -2.4982 -2.4585 -2.4585 -2.3552 -2.3552 -2.1960 -2.1960 -2.0922 -2.0922 -2.0484 -2.0484 -1.8714 -1.8714 -1.8479 -1.8479 -0.7013 -0.7013 -0.6551 -0.6551 -0.5902 -0.5902 -0.4954 -0.4954 2.9009 2.9009 3.1022 3.1022 3.1728 3.1728 3.3391 3.3391 3.4036 3.4036 3.4809 3.4809 3.5777 3.5777 3.6494 3.6494 8.2562 8.2562 8.4279 8.4279 8.5127 8.5127 8.6204 8.6204 8.7711 8.7711 8.9635 8.9635 9.1982 9.1982 9.3703 9.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624 0.1280 ( 7567 PWs) bands (ev): -21.7237 -21.7237 -21.7178 -21.7178 -18.7483 -18.7483 -18.6647 -18.6647 -18.2339 -18.2339 -18.1885 -18.1885 -14.3300 -14.3300 -14.3041 -14.3041 -13.9365 -13.9365 -13.9116 -13.9116 -8.4836 -8.4836 -8.4509 -8.4509 -6.6629 -6.6629 -6.6246 -6.6246 -6.5293 -6.5293 -6.4461 -6.4461 -3.2458 -3.2458 -3.1549 -3.1549 -2.7318 -2.7318 -2.6466 -2.6466 -2.5895 -2.5895 -2.3796 -2.3796 -2.3467 -2.3467 -2.1704 -2.1704 -2.0389 -2.0389 -2.0157 -2.0157 -1.9377 -1.9377 -1.8412 -1.8412 -0.7090 -0.7090 -0.6533 -0.6533 -0.5962 -0.5962 -0.5173 -0.5173 2.9594 2.9594 3.1015 3.1015 3.1150 3.1150 3.3287 3.3287 3.4354 3.4354 3.4510 3.4510 3.5517 3.5517 3.6624 3.6624 8.2031 8.2031 8.3712 8.3712 8.6365 8.6365 8.7316 8.7316 8.7615 8.7615 8.9628 8.9628 9.1954 9.1954 9.3814 9.3814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624-0.1814 ( 7572 PWs) bands (ev): -21.7233 -21.7233 -21.7182 -21.7182 -18.7482 -18.7482 -18.6647 -18.6647 -18.2338 -18.2338 -18.1885 -18.1885 -14.3298 -14.3298 -14.3040 -14.3040 -13.9365 -13.9365 -13.9117 -13.9117 -8.4824 -8.4824 -8.4525 -8.4525 -6.6670 -6.6670 -6.6257 -6.6257 -6.5231 -6.5231 -6.4452 -6.4452 -3.2626 -3.2626 -3.1682 -3.1682 -2.6840 -2.6840 -2.6272 -2.6272 -2.5944 -2.5944 -2.3901 -2.3901 -2.3462 -2.3462 -2.1496 -2.1496 -2.0545 -2.0545 -2.0161 -2.0161 -1.9539 -1.9539 -1.8734 -1.8734 -0.7038 -0.7038 -0.6570 -0.6570 -0.5847 -0.5847 -0.5007 -0.5007 2.9183 2.9183 3.0291 3.0291 3.1331 3.1331 3.3436 3.3436 3.4229 3.4229 3.5126 3.5126 3.5912 3.5912 3.6453 3.6453 8.2006 8.2006 8.4207 8.4207 8.6062 8.6062 8.6812 8.6812 8.8142 8.8142 8.9823 8.9823 9.1558 9.1558 9.4309 9.4309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3249-0.0534 ( 7569 PWs) bands (ev): -21.7208 -21.7208 -21.7160 -21.7160 -18.7472 -18.7472 -18.6626 -18.6626 -18.2229 -18.2229 -18.2030 -18.2030 -14.3464 -14.3464 -14.3128 -14.3128 -13.9342 -13.9342 -13.9241 -13.9241 -8.4751 -8.4751 -8.4499 -8.4499 -6.6389 -6.6389 -6.6082 -6.6082 -6.5370 -6.5370 -6.4805 -6.4805 -3.1239 -3.1239 -3.0968 -3.0968 -2.7850 -2.7850 -2.7228 -2.7228 -2.5141 -2.5141 -2.4611 -2.4611 -2.2280 -2.2280 -2.1398 -2.1398 -2.0175 -2.0175 -1.9550 -1.9550 -1.8147 -1.8147 -1.7806 -1.7806 -0.9443 -0.9443 -0.7809 -0.7809 -0.5712 -0.5712 -0.5281 -0.5281 2.7760 2.7760 3.0284 3.0284 3.0916 3.0916 3.2544 3.2544 3.4049 3.4049 3.5505 3.5505 3.6168 3.6168 3.6976 3.6976 8.0586 8.0586 8.2080 8.2080 8.5546 8.5546 8.7031 8.7031 8.7769 8.7769 8.9253 8.9253 9.2553 9.2553 9.3078 9.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3249 0.1013 ( 7573 PWs) bands (ev): -21.7208 -21.7208 -21.7160 -21.7160 -18.7472 -18.7472 -18.6627 -18.6627 -18.2228 -18.2228 -18.2030 -18.2030 -14.3465 -14.3465 -14.3127 -14.3127 -13.9343 -13.9343 -13.9241 -13.9241 -8.4746 -8.4746 -8.4495 -8.4495 -6.6268 -6.6268 -6.6052 -6.6052 -6.5494 -6.5494 -6.4835 -6.4835 -3.1611 -3.1611 -3.1023 -3.1023 -2.8291 -2.8291 -2.6987 -2.6987 -2.5049 -2.5049 -2.4388 -2.4388 -2.2109 -2.2109 -2.1396 -2.1396 -1.9857 -1.9857 -1.9367 -1.9367 -1.8317 -1.8317 -1.7492 -1.7492 -0.9622 -0.9622 -0.7832 -0.7832 -0.5761 -0.5761 -0.5540 -0.5540 2.7992 2.7992 2.9736 2.9736 3.0996 3.0996 3.2667 3.2667 3.4170 3.4170 3.5208 3.5208 3.6440 3.6440 3.6838 3.6838 8.0252 8.0252 8.2446 8.2446 8.6358 8.6358 8.7155 8.7155 8.7434 8.7434 8.9886 8.9886 9.2487 9.2487 9.2920 9.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3249-0.2081 ( 7573 PWs) bands (ev): -21.7205 -21.7205 -21.7163 -21.7163 -18.7472 -18.7472 -18.6627 -18.6627 -18.2227 -18.2227 -18.2030 -18.2030 -14.3463 -14.3463 -14.3128 -14.3128 -13.9345 -13.9345 -13.9241 -13.9241 -8.4737 -8.4737 -8.4506 -8.4506 -6.6347 -6.6347 -6.6015 -6.6015 -6.5448 -6.5448 -6.4828 -6.4828 -3.1714 -3.1714 -3.1200 -3.1200 -2.7902 -2.7902 -2.7036 -2.7036 -2.4963 -2.4963 -2.4306 -2.4306 -2.2237 -2.2237 -2.1227 -2.1227 -1.9975 -1.9975 -1.9439 -1.9439 -1.8516 -1.8516 -1.7539 -1.7539 -0.9448 -0.9448 -0.7980 -0.7980 -0.5678 -0.5678 -0.5430 -0.5430 2.7569 2.7569 2.9478 2.9478 3.1830 3.1830 3.2086 3.2086 3.4469 3.4469 3.5053 3.5053 3.6646 3.6646 3.6875 3.6875 8.0699 8.0699 8.1756 8.1756 8.6033 8.6033 8.6938 8.6938 8.8703 8.8703 8.9174 8.9174 9.2515 9.2515 9.3492 9.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7578 PWs) bands (ev): -21.7154 -21.7154 -21.7154 -21.7154 -18.7089 -18.7089 -18.7089 -18.7089 -18.2096 -18.2096 -18.2096 -18.2096 -14.3063 -14.3063 -14.3063 -14.3063 -13.9208 -13.9208 -13.9208 -13.9208 -8.5002 -8.5002 -8.5002 -8.5002 -6.7350 -6.7350 -6.7350 -6.7350 -6.4604 -6.4604 -6.4604 -6.4604 -3.2601 -3.2601 -3.2601 -3.2601 -2.6157 -2.6157 -2.6157 -2.6157 -2.4835 -2.4835 -2.4835 -2.4835 -2.3426 -2.3426 -2.3426 -2.3426 -2.2106 -2.2106 -2.2106 -2.2106 -1.7467 -1.7467 -1.7467 -1.7467 -0.6549 -0.6549 -0.6549 -0.6549 -0.4862 -0.4862 -0.4862 -0.4862 3.0113 3.0113 3.0113 3.0113 3.3259 3.3259 3.3259 3.3259 3.4636 3.4636 3.4636 3.4636 3.5689 3.5689 3.5689 3.5689 8.3954 8.3954 8.3954 8.3954 8.7006 8.7006 8.7006 8.7006 9.0397 9.0397 9.0397 9.0397 9.2116 9.2116 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1547 ( 7580 PWs) bands (ev): -21.7154 -21.7154 -21.7154 -21.7154 -18.7089 -18.7089 -18.7089 -18.7089 -18.2095 -18.2095 -18.2095 -18.2095 -14.3062 -14.3062 -14.3062 -14.3062 -13.9209 -13.9209 -13.9209 -13.9209 -8.5004 -8.5004 -8.5003 -8.5003 -6.7372 -6.7372 -6.7355 -6.7355 -6.4573 -6.4573 -6.4558 -6.4558 -3.3021 -3.3021 -3.3011 -3.3011 -2.6172 -2.6172 -2.6131 -2.6131 -2.4587 -2.4587 -2.4367 -2.4367 -2.3740 -2.3740 -2.3536 -2.3536 -2.1194 -2.1194 -2.1179 -2.1179 -1.8129 -1.8129 -1.8102 -1.8102 -0.6462 -0.6462 -0.6459 -0.6459 -0.4934 -0.4934 -0.4926 -0.4926 3.0520 3.0520 3.0527 3.0527 3.2808 3.2808 3.2871 3.2871 3.3658 3.3658 3.3818 3.3818 3.6262 3.6262 3.6498 3.6498 8.4054 8.4054 8.4078 8.4078 8.7723 8.7723 8.7892 8.7892 9.0085 9.0085 9.0246 9.0246 9.2174 9.2174 9.2199 9.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1624-0.0267 ( 7572 PWs) bands (ev): -21.7142 -21.7142 -21.7142 -21.7142 -18.7068 -18.7068 -18.7068 -18.7068 -18.2106 -18.2106 -18.2106 -18.2106 -14.3168 -14.3168 -14.3168 -14.3168 -13.9242 -13.9242 -13.9235 -13.9235 -8.5051 -8.5051 -8.4832 -8.4832 -6.7267 -6.7267 -6.7067 -6.7067 -6.5110 -6.5110 -6.4457 -6.4457 -3.2218 -3.2218 -3.1886 -3.1886 -2.7237 -2.7237 -2.7094 -2.7094 -2.4451 -2.4451 -2.4431 -2.4431 -2.2703 -2.2703 -2.2617 -2.2617 -2.1720 -2.1720 -2.1680 -2.1680 -1.7542 -1.7542 -1.7522 -1.7522 -0.6760 -0.6760 -0.6727 -0.6727 -0.5401 -0.5401 -0.5324 -0.5324 3.0206 3.0206 3.0259 3.0259 3.1930 3.1930 3.1957 3.1957 3.4908 3.4908 3.5136 3.5136 3.5839 3.5839 3.5921 3.5921 8.3415 8.3415 8.3416 8.3416 8.5865 8.5865 8.5911 8.5911 8.9175 8.9175 8.9355 8.9355 9.3764 9.3764 9.3838 9.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1624 0.1280 ( 7576 PWs) bands (ev): -21.7142 -21.7142 -21.7142 -21.7142 -18.7068 -18.7068 -18.7068 -18.7068 -18.2106 -18.2106 -18.2105 -18.2105 -14.3169 -14.3169 -14.3169 -14.3169 -13.9242 -13.9242 -13.9235 -13.9235 -8.5049 -8.5049 -8.4829 -8.4829 -6.7263 -6.7263 -6.7035 -6.7035 -6.5139 -6.5139 -6.4454 -6.4454 -3.2573 -3.2573 -3.2279 -3.2279 -2.6951 -2.6951 -2.6748 -2.6748 -2.4976 -2.4976 -2.4857 -2.4857 -2.2411 -2.2411 -2.2274 -2.2274 -2.0894 -2.0894 -2.0833 -2.0833 -1.8017 -1.8017 -1.7953 -1.7953 -0.7240 -0.7240 -0.7225 -0.7225 -0.5071 -0.5071 -0.4980 -0.4980 3.0188 3.0188 3.0224 3.0224 3.2043 3.2043 3.2225 3.2225 3.4425 3.4425 3.4625 3.4625 3.6005 3.6005 3.6125 3.6125 8.2536 8.2536 8.2547 8.2547 8.7500 8.7500 8.7646 8.7646 8.9898 8.9898 9.0278 9.0278 9.2641 9.2641 9.2677 9.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1624-0.1814 ( 7588 PWs) bands (ev): -21.7142 -21.7142 -21.7142 -21.7142 -18.7068 -18.7068 -18.7068 -18.7068 -18.2106 -18.2106 -18.2105 -18.2105 -14.3167 -14.3167 -14.3167 -14.3167 -13.9244 -13.9244 -13.9237 -13.9237 -8.5050 -8.5050 -8.4834 -8.4834 -6.7312 -6.7312 -6.7035 -6.7035 -6.5125 -6.5125 -6.4388 -6.4388 -3.2658 -3.2658 -3.2432 -3.2432 -2.6823 -2.6823 -2.6424 -2.6424 -2.4826 -2.4826 -2.4826 -2.4826 -2.2705 -2.2705 -2.2588 -2.2588 -2.0686 -2.0686 -2.0662 -2.0662 -1.8276 -1.8276 -1.8173 -1.8173 -0.6717 -0.6717 -0.6576 -0.6576 -0.5443 -0.5443 -0.5393 -0.5393 2.9420 2.9420 2.9439 2.9439 3.2685 3.2685 3.2863 3.2863 3.4747 3.4747 3.4755 3.4755 3.5909 3.5909 3.5928 3.5928 8.2949 8.2949 8.2989 8.2989 8.7509 8.7509 8.7816 8.7816 8.9150 8.9150 8.9572 8.9572 9.2874 9.2874 9.2914 9.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3249-0.0534 ( 7570 PWs) bands (ev): -21.7122 -21.7122 -21.7122 -21.7122 -18.7033 -18.7033 -18.7033 -18.7033 -18.2123 -18.2123 -18.2122 -18.2122 -14.3338 -14.3338 -14.3338 -14.3338 -13.9291 -13.9291 -13.9286 -13.9286 -8.4920 -8.4920 -8.4781 -8.4781 -6.6926 -6.6926 -6.6833 -6.6833 -6.5228 -6.5228 -6.4860 -6.4860 -3.1292 -3.1292 -3.1129 -3.1129 -2.8120 -2.8120 -2.8032 -2.8032 -2.4630 -2.4630 -2.4573 -2.4573 -2.1656 -2.1656 -2.1610 -2.1610 -2.0342 -2.0342 -2.0209 -2.0209 -1.8026 -1.8026 -1.7907 -1.7907 -0.8061 -0.8061 -0.8036 -0.8036 -0.5176 -0.5176 -0.5117 -0.5117 2.8288 2.8288 2.8309 2.8309 3.2186 3.2186 3.2254 3.2254 3.4941 3.4941 3.4963 3.4963 3.6534 3.6534 3.6541 3.6541 8.2036 8.2036 8.2102 8.2102 8.6381 8.6381 8.6449 8.6449 8.7475 8.7475 8.7624 8.7624 9.3068 9.3068 9.3102 9.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3249 0.1013 ( 7570 PWs) bands (ev): -21.7122 -21.7122 -21.7122 -21.7122 -18.7033 -18.7033 -18.7033 -18.7033 -18.2123 -18.2123 -18.2122 -18.2122 -14.3338 -14.3338 -14.3338 -14.3338 -13.9290 -13.9290 -13.9286 -13.9286 -8.4915 -8.4915 -8.4776 -8.4776 -6.6866 -6.6866 -6.6777 -6.6777 -6.5294 -6.5294 -6.4931 -6.4931 -3.1598 -3.1598 -3.1380 -3.1380 -2.8098 -2.8098 -2.8078 -2.8078 -2.4554 -2.4554 -2.4428 -2.4428 -2.1392 -2.1392 -2.1375 -2.1375 -2.0084 -2.0084 -1.9987 -1.9987 -1.7932 -1.7932 -1.7899 -1.7899 -0.8817 -0.8817 -0.8703 -0.8703 -0.4816 -0.4816 -0.4687 -0.4687 2.7959 2.7959 2.7972 2.7972 3.2505 3.2505 3.2516 3.2516 3.4578 3.4578 3.4655 3.4655 3.6832 3.6832 3.6832 3.6832 8.1421 8.1421 8.1479 8.1479 8.7187 8.7187 8.7216 8.7216 8.8085 8.8085 8.8275 8.8275 9.2749 9.2749 9.2796 9.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3249-0.2081 ( 7574 PWs) bands (ev): -21.7122 -21.7122 -21.7122 -21.7122 -18.7033 -18.7033 -18.7033 -18.7033 -18.2123 -18.2123 -18.2122 -18.2122 -14.3337 -14.3337 -14.3337 -14.3337 -13.9292 -13.9292 -13.9288 -13.9288 -8.4916 -8.4916 -8.4779 -8.4779 -6.6943 -6.6943 -6.6735 -6.6735 -6.5329 -6.5329 -6.4842 -6.4842 -3.1693 -3.1693 -3.1672 -3.1672 -2.7847 -2.7847 -2.7387 -2.7387 -2.4899 -2.4899 -2.4802 -2.4802 -2.1398 -2.1398 -2.1363 -2.1363 -1.9666 -1.9666 -1.9631 -1.9631 -1.8412 -1.8412 -1.8341 -1.8341 -0.8524 -0.8524 -0.8358 -0.8358 -0.4927 -0.4927 -0.4864 -0.4864 2.7567 2.7567 2.7587 2.7587 3.3060 3.3060 3.3136 3.3136 3.4663 3.4663 3.4671 3.4671 3.6532 3.6532 3.6535 3.6535 8.2021 8.2021 8.2043 8.2043 8.6393 8.6393 8.6560 8.6560 8.7986 8.7986 8.8293 8.8293 9.2944 9.2944 9.2966 9.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5632 ev ! total energy = -371.23414922 Ry Harris-Foulkes estimate = -371.23414922 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.11340404 Ry hartree contribution = 102.65003307 Ry xc contribution = -109.07636484 Ry ewald contribution = -228.69441341 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BaN6.save init_run : 4.58s CPU 4.74s WALL ( 1 calls) electrons : 150.76s CPU 152.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.11s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 130.43s CPU 132.16s WALL ( 12 calls) sum_band : 19.35s CPU 19.65s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 0.77s CPU 0.81s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 800 calls) cegterg : 128.58s CPU 130.02s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 384 calls) addusdens : 0.51s CPU 0.52s WALL ( 12 calls) Called by *egterg: h_psi : 86.76s CPU 88.12s WALL ( 1432 calls) s_psi : 3.53s CPU 3.54s WALL ( 1432 calls) g_psi : 0.10s CPU 0.08s WALL ( 1016 calls) cdiaghg : 30.84s CPU 30.99s WALL ( 1400 calls) cegterg:over : 4.78s CPU 4.71s WALL ( 1016 calls) cegterg:upda : 2.41s CPU 2.49s WALL ( 1016 calls) cegterg:last : 1.15s CPU 1.07s WALL ( 384 calls) cdiaghg:chol : 1.20s CPU 1.24s WALL ( 1400 calls) cdiaghg:inve : 0.74s CPU 0.81s WALL ( 1400 calls) cdiaghg:para : 2.01s CPU 1.98s WALL ( 2800 calls) Called by h_psi: h_psi:vloc : 77.49s CPU 78.83s WALL ( 1432 calls) h_psi:vnl : 9.09s CPU 9.15s WALL ( 1432 calls) add_vuspsi : 4.17s CPU 4.22s WALL ( 1432 calls) General routines calbec : 6.68s CPU 6.71s WALL ( 1816 calls) fft : 0.25s CPU 0.26s WALL ( 387 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls) fftw : 89.55s CPU 91.03s WALL ( 473768 calls) interpolate : 0.11s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 65.01s CPU 65.75s WALL ( 474255 calls) PWSCF : 2m43.98s CPU 2m48.88s WALL This run was terminated on: 22:41:39 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=