Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:56 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 26 7 2000 1193 187 Max 37 27 8 2011 1213 194 Sum 1313 949 277 72147 43361 6857 bravais-lattice index = 14 lattice parameter (alat) = 8.3715 a.u. unit-cell volume = 1177.7477 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 8.371486 celldm(2)= 1.000000 celldm(3)= 2.007449 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.007449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.498145 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1660482), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1660482), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1660482), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1660482), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1660482), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1660482), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1660482), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1660482), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1660482), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1660482), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1660482), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1660482), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1660482), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1660482), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1660482), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1660482), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1660482), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1660482), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1660482), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1660482), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1660482), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 72147 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 43361 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 322, 76) NL pseudopotentials 0.67 Mb ( 161, 274) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2002) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 322, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.64 Mb ( 274, 2, 76) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 63.96529, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 14.1 secs total energy = -410.60911248 Ry Harris-Foulkes estimate = -411.23035324 Ry estimated scf accuracy < 0.77886052 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 5.3 total cpu time spent up to now is 25.1 secs total energy = -408.72353459 Ry Harris-Foulkes estimate = -412.85799293 Ry estimated scf accuracy < 23.34251707 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 4.1 total cpu time spent up to now is 34.5 secs total energy = -410.60473257 Ry Harris-Foulkes estimate = -411.56383389 Ry estimated scf accuracy < 6.76564695 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.2 total cpu time spent up to now is 41.1 secs total energy = -411.14818120 Ry Harris-Foulkes estimate = -411.15752880 Ry estimated scf accuracy < 0.04719274 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 4.3 total cpu time spent up to now is 48.1 secs total energy = -411.15241285 Ry Harris-Foulkes estimate = -411.15442433 Ry estimated scf accuracy < 0.00686251 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 55.6 secs total energy = -411.15356497 Ry Harris-Foulkes estimate = -411.15378893 Ry estimated scf accuracy < 0.00107808 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 3.1 total cpu time spent up to now is 61.6 secs total energy = -411.15359940 Ry Harris-Foulkes estimate = -411.15365184 Ry estimated scf accuracy < 0.00037113 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.5 total cpu time spent up to now is 66.7 secs total energy = -411.15360343 Ry Harris-Foulkes estimate = -411.15362015 Ry estimated scf accuracy < 0.00011462 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.5 total cpu time spent up to now is 72.4 secs total energy = -411.15360868 Ry Harris-Foulkes estimate = -411.15361324 Ry estimated scf accuracy < 0.00002762 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.9 total cpu time spent up to now is 78.4 secs total energy = -411.15361048 Ry Harris-Foulkes estimate = -411.15361166 Ry estimated scf accuracy < 0.00000536 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84.8 secs total energy = -411.15361133 Ry Harris-Foulkes estimate = -411.15361147 Ry estimated scf accuracy < 0.00000088 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.2 total cpu time spent up to now is 90.4 secs total energy = -411.15361135 Ry Harris-Foulkes estimate = -411.15361140 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 3.3 total cpu time spent up to now is 97.4 secs total energy = -411.15361139 Ry Harris-Foulkes estimate = -411.15361140 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 3.1 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5451 PWs) bands (ev): -18.2227 -18.2227 -18.1997 -18.1997 -6.0048 -6.0048 -4.8539 -4.8539 -4.8434 -4.8434 -3.6257 -3.6257 -3.5054 -3.5054 -3.2026 -3.2026 -2.8466 -2.8466 -2.7565 -2.7565 -2.6671 -2.6671 -2.3395 -2.3395 3.0959 3.0959 3.0978 3.0978 3.6497 3.6497 4.9405 4.9405 5.4408 5.4408 5.7709 5.7709 6.0017 6.0017 6.0850 6.0850 6.3844 6.3844 6.7137 6.7137 6.8547 6.8547 7.1267 7.1267 7.1548 7.1548 7.2624 7.2624 7.5884 7.5884 7.8266 7.8266 7.9793 7.9793 8.0562 8.0562 8.5000 8.5000 8.7254 8.7254 8.8257 8.8257 9.3294 9.3294 10.1140 10.1140 10.2427 10.2427 11.7080 11.7080 12.1620 12.1620 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 0.0158 0.0158 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 0.1660 ( 5419 PWs) bands (ev): -18.2218 -18.2218 -18.2006 -18.2006 -6.0070 -6.0070 -4.9696 -4.9696 -4.7233 -4.7233 -3.6256 -3.6256 -3.5175 -3.5175 -3.1009 -3.1009 -2.8405 -2.8405 -2.7629 -2.7629 -2.6334 -2.6334 -2.4873 -2.4873 3.0976 3.0976 3.1003 3.1003 3.8073 3.8073 4.9384 4.9384 5.2579 5.2579 5.7020 5.7020 6.0067 6.0067 6.0926 6.0926 6.3845 6.3845 6.7608 6.7608 6.8903 6.8903 6.9997 6.9997 7.1152 7.1152 7.1350 7.1350 7.8266 7.8266 7.8274 7.8274 8.2070 8.2070 8.2853 8.2853 8.4828 8.4828 8.6110 8.6110 8.7153 8.7153 8.9743 8.9743 10.3394 10.3394 10.5531 10.5531 11.2687 11.2687 12.0861 12.0861 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 0.9864 0.9864 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5425 PWs) bands (ev): -18.2160 -18.2160 -18.1960 -18.1960 -5.8820 -5.8820 -4.9665 -4.9665 -4.8584 -4.8584 -3.8300 -3.8300 -3.5948 -3.5948 -3.4150 -3.4150 -2.8327 -2.8327 -2.7744 -2.7744 -2.3092 -2.3092 -2.1107 -2.1107 3.0484 3.0484 3.2139 3.2139 3.8224 3.8224 4.8269 4.8269 5.4246 5.4246 5.5402 5.5402 5.7622 5.7622 6.0806 6.0806 6.4644 6.4644 6.4952 6.4952 6.5460 6.5460 6.6282 6.6282 7.1418 7.1418 7.1529 7.1529 7.4957 7.4957 7.7013 7.7013 7.9570 7.9570 8.0281 8.0281 8.0619 8.0619 8.6792 8.6792 8.8679 8.8679 9.1878 9.1878 10.7035 10.7035 10.8104 10.8104 11.9495 11.9495 12.6599 12.6600 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 0.3249 0.3249 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 0.1667 0.1660 ( 5417 PWs) bands (ev): -18.2152 -18.2152 -18.1968 -18.1968 -5.8911 -5.8911 -5.0221 -5.0221 -4.7867 -4.7867 -3.8120 -3.8120 -3.6177 -3.6177 -3.3648 -3.3648 -2.8830 -2.8830 -2.7464 -2.7464 -2.2978 -2.2978 -2.1696 -2.1696 3.0445 3.0445 3.2154 3.2154 3.9673 3.9673 4.8283 4.8283 5.3032 5.3032 5.5411 5.5411 5.6067 5.6067 6.1277 6.1277 6.4365 6.4365 6.4878 6.4878 6.5347 6.5347 6.6681 6.6681 7.0683 7.0683 7.1475 7.1475 7.5356 7.5356 7.7986 7.7986 8.0149 8.0149 8.1226 8.1226 8.2129 8.2129 8.5962 8.5962 8.8339 8.8339 8.9871 8.9871 10.9280 10.9280 11.0308 11.0308 11.5773 11.5773 12.1800 12.1800 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 0.9954 0.9954 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 0.3333-0.0000 ( 5435 PWs) bands (ev): -18.2013 -18.2013 -18.1897 -18.1897 -5.5627 -5.5627 -5.1419 -5.1419 -4.9393 -4.9393 -4.2725 -4.2725 -3.6944 -3.6944 -3.6145 -3.6145 -2.7896 -2.7896 -2.7637 -2.7637 -1.8670 -1.8670 -1.7805 -1.7805 3.2542 3.2542 3.5574 3.5574 4.0597 4.0597 4.5203 4.5203 4.7995 4.7995 5.0048 5.0048 5.6886 5.6886 5.7284 5.7284 6.0950 6.0950 6.1681 6.1681 6.2586 6.2586 6.2685 6.2685 7.1585 7.1585 7.1859 7.1859 7.2935 7.2935 7.4455 7.4455 7.6811 7.6811 7.9340 7.9340 8.1270 8.1270 8.4963 8.4963 8.7567 8.7567 8.8743 8.8743 11.9217 11.9217 12.1996 12.1996 12.7911 12.7911 13.2584 13.2585 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1660 ( 5398 PWs) bands (ev): -18.2009 -18.2009 -18.1902 -18.1902 -5.5986 -5.5986 -5.1643 -5.1643 -4.8721 -4.8721 -4.2262 -4.2262 -3.7251 -3.7251 -3.5930 -3.5930 -2.8697 -2.8697 -2.7556 -2.7556 -1.8533 -1.8533 -1.7753 -1.7753 3.2233 3.2233 3.5576 3.5576 4.1971 4.1971 4.5099 4.5099 4.7973 4.7973 5.0838 5.0838 5.4442 5.4442 5.6179 5.6179 6.1067 6.1067 6.1775 6.1775 6.2301 6.2301 6.2916 6.2916 7.1460 7.1460 7.1813 7.1813 7.2313 7.2313 7.5021 7.5021 7.9630 7.9630 8.0187 8.0187 8.2057 8.2057 8.4613 8.4613 8.7144 8.7144 8.8259 8.8259 12.1576 12.1576 12.3160 12.3160 12.5716 12.5716 12.6227 12.6228 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5434 PWs) bands (ev): -18.1903 -18.1903 -18.1903 -18.1903 -5.2900 -5.2900 -5.2900 -5.2900 -4.7596 -4.7596 -4.7596 -4.7596 -3.7009 -3.7009 -3.7009 -3.7009 -2.7591 -2.7591 -2.7591 -2.7591 -1.6648 -1.6648 -1.6648 -1.6648 3.9006 3.9006 3.9006 3.9006 4.1030 4.1030 4.1030 4.1030 4.3129 4.3129 4.3129 4.3129 5.6791 5.6791 5.6791 5.6791 6.0117 6.0117 6.0117 6.0117 6.1037 6.1037 6.1037 6.1037 7.1953 7.1953 7.1953 7.1953 7.3318 7.3318 7.3318 7.3318 7.7268 7.7268 7.7268 7.7268 8.2942 8.2942 8.2942 8.2942 8.6987 8.6987 8.6987 8.6987 12.8401 12.8401 12.8401 12.8401 13.5539 13.5541 13.5544 13.5545 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 0.1027 0.1027 0.1027 0.1027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1660 ( 5412 PWs) bands (ev): -18.1903 -18.1903 -18.1903 -18.1903 -5.3365 -5.3365 -5.3365 -5.3365 -4.6791 -4.6791 -4.6791 -4.6791 -3.7119 -3.7119 -3.7119 -3.7119 -2.8046 -2.8046 -2.8046 -2.8046 -1.6432 -1.6432 -1.6432 -1.6432 3.8319 3.8319 3.8319 3.8319 4.1015 4.1015 4.1015 4.1015 4.4732 4.4732 4.4732 4.4732 5.4805 5.4805 5.4805 5.4805 6.0133 6.0133 6.0133 6.0133 6.0990 6.0990 6.0990 6.0990 7.2028 7.2028 7.2028 7.2028 7.3199 7.3199 7.3199 7.3199 7.9506 7.9506 7.9506 7.9506 8.3085 8.3085 8.3085 8.3085 8.6762 8.6762 8.6762 8.6762 13.0839 13.0839 13.0839 13.0839 13.2565 13.2565 13.2565 13.2566 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 0.3742 0.3742 0.3742 0.3742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5430 PWs) bands (ev): -18.2096 -18.2096 -18.1923 -18.1923 -5.7670 -5.7670 -5.0118 -5.0118 -4.8795 -4.8795 -3.9368 -3.9368 -3.6797 -3.6797 -3.4674 -3.4674 -2.8726 -2.8726 -2.8056 -2.8056 -2.1502 -2.1502 -2.0079 -2.0079 2.6761 2.6761 3.6855 3.6855 3.9301 3.9301 4.8013 4.8013 4.8267 4.8267 5.4409 5.4409 5.7590 5.7590 6.1255 6.1255 6.2343 6.2343 6.4044 6.4044 6.6247 6.6247 6.7000 6.7000 6.9503 6.9503 7.1617 7.1617 7.4932 7.4932 7.6814 7.6814 7.7526 7.7526 7.9764 7.9764 8.0449 8.0449 8.2752 8.2752 9.0370 9.0370 9.4488 9.4488 11.2682 11.2682 11.2957 11.2957 12.2869 12.2869 12.6541 12.6542 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 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 0.1667 0.1660 ( 5412 PWs) bands (ev): -18.2089 -18.2089 -18.1929 -18.1929 -5.7822 -5.7822 -5.0466 -5.0466 -4.8189 -4.8189 -3.9328 -3.9328 -3.6677 -3.6677 -3.4504 -3.4504 -2.9399 -2.9399 -2.7710 -2.7710 -2.1392 -2.1392 -2.0404 -2.0404 2.6514 2.6514 3.6879 3.6879 4.0755 4.0755 4.7794 4.7794 4.8060 4.8060 5.3433 5.3433 5.6891 5.6891 6.1238 6.1238 6.2263 6.2263 6.4047 6.4047 6.6100 6.6100 6.7244 6.7244 6.9533 6.9533 7.1660 7.1660 7.5910 7.5910 7.6491 7.6491 7.7821 7.7821 7.9102 7.9102 8.1027 8.1027 8.4364 8.4364 8.9033 8.9033 9.4426 9.4426 11.4608 11.4608 11.4768 11.4768 11.9137 11.9137 12.4786 12.4786 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 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 0.3333-0.0000 ( 5406 PWs) bands (ev): -18.1958 -18.1958 -18.1858 -18.1858 -5.4766 -5.4766 -5.1194 -5.1194 -4.9060 -4.9060 -4.2823 -4.2823 -3.7164 -3.7164 -3.5854 -3.5854 -2.8785 -2.8785 -2.8020 -2.8020 -1.9560 -1.9560 -1.8896 -1.8896 2.6036 2.6036 3.8383 3.8383 4.1751 4.1751 4.2156 4.2156 4.6750 4.6750 5.3518 5.3518 5.7295 5.7295 5.8065 5.8065 6.1143 6.1143 6.1242 6.1242 6.4069 6.4069 6.5647 6.5647 7.1138 7.1138 7.1952 7.1952 7.3952 7.3952 7.4825 7.4825 7.6405 7.6405 7.6882 7.6882 7.9448 7.9448 8.4579 8.4579 8.7870 8.7870 9.4844 9.4844 12.1576 12.1576 12.5348 12.5348 12.7491 12.7491 12.9764 12.9765 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1660 ( 5415 PWs) bands (ev): -18.1954 -18.1954 -18.1862 -18.1862 -5.5131 -5.5131 -5.1330 -5.1330 -4.8467 -4.8467 -4.2566 -4.2566 -3.7121 -3.7121 -3.5837 -3.5837 -2.9388 -2.9388 -2.8075 -2.8075 -1.9372 -1.9372 -1.8805 -1.8805 2.5540 2.5540 3.7795 3.7795 4.2085 4.2085 4.3299 4.3299 4.7014 4.7014 5.3898 5.3898 5.6123 5.6123 5.7277 5.7277 6.0599 6.0599 6.1459 6.1459 6.4399 6.4399 6.5377 6.5377 7.1263 7.1263 7.1922 7.1922 7.2621 7.2621 7.4764 7.4764 7.7820 7.7820 7.8579 7.8579 7.9353 7.9353 8.5710 8.5710 8.7923 8.7923 9.4845 9.4845 12.2063 12.2063 12.5707 12.5707 12.8037 12.8037 12.8631 12.8631 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 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5420 PWs) bands (ev): -18.1857 -18.1857 -18.1857 -18.1857 -5.2608 -5.2608 -5.2183 -5.2183 -4.7271 -4.7271 -4.6811 -4.6811 -3.7084 -3.7084 -3.6476 -3.6476 -2.8578 -2.8578 -2.7868 -2.7868 -1.8773 -1.8773 -1.8761 -1.8761 3.0202 3.0202 3.0270 3.0270 4.4444 4.4444 4.4608 4.4608 4.7926 4.7926 4.8224 4.8224 5.6788 5.6788 5.6884 5.6884 6.1362 6.1362 6.1440 6.1440 6.3052 6.3052 6.3398 6.3398 7.1775 7.1775 7.1889 7.1889 7.3643 7.3643 7.4056 7.4056 7.6224 7.6224 7.6278 7.6278 8.0943 8.0943 8.1278 8.1278 9.0939 9.0939 9.1395 9.1395 12.3418 12.3418 12.3423 12.3423 13.7371 13.7372 13.7462 13.7463 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 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 = 0.1667-0.5000 0.1660 ( 5418 PWs) bands (ev): -18.1857 -18.1857 -18.1857 -18.1857 -5.2978 -5.2978 -5.2526 -5.2526 -4.6800 -4.6800 -4.6100 -4.6100 -3.6851 -3.6851 -3.6756 -3.6756 -2.8810 -2.8810 -2.8504 -2.8504 -1.8546 -1.8546 -1.8446 -1.8446 2.9637 2.9637 2.9640 2.9640 4.5155 4.5155 4.5351 4.5351 4.8664 4.8664 4.8899 4.8899 5.5411 5.5411 5.5513 5.5513 6.1536 6.1536 6.1600 6.1600 6.2494 6.2494 6.2683 6.2683 7.1927 7.1927 7.2045 7.2045 7.3115 7.3115 7.3208 7.3208 7.7505 7.7505 7.7656 7.7656 8.2324 8.2324 8.2467 8.2467 9.1008 9.1008 9.1539 9.1539 12.3877 12.3877 12.4193 12.4193 13.1796 13.1796 13.1840 13.1840 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 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 0.3333-0.0000 ( 5386 PWs) bands (ev): -18.1843 -18.1843 -18.1784 -18.1784 -5.2874 -5.2874 -5.0975 -5.0975 -4.8024 -4.8024 -4.3676 -4.3676 -3.6632 -3.6632 -3.5405 -3.5405 -2.9749 -2.9749 -2.8914 -2.8914 -2.1998 -2.1998 -2.1627 -2.1627 2.1544 2.1544 2.8745 2.8745 4.5202 4.5202 4.7571 4.7571 4.7870 4.7870 5.4781 5.4781 5.7261 5.7261 5.8406 5.8406 6.0351 6.0351 6.3779 6.3779 6.4596 6.4596 6.9092 6.9092 6.9725 6.9725 7.2237 7.2237 7.4245 7.4245 7.4761 7.4761 7.5438 7.5438 7.6210 7.6210 7.7942 7.7942 8.2603 8.2603 9.2443 9.2443 10.0979 10.0979 12.0035 12.0035 12.0430 12.0430 13.5000 13.5000 13.6916 13.6918 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 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 0.3333 0.1660 ( 5410 PWs) bands (ev): -18.1840 -18.1840 -18.1787 -18.1787 -5.3194 -5.3194 -5.0958 -5.0958 -4.7686 -4.7686 -4.3601 -4.3601 -3.6475 -3.6475 -3.5414 -3.5414 -3.0285 -3.0285 -2.8973 -2.8973 -2.1696 -2.1696 -2.1350 -2.1350 2.0848 2.0848 2.8097 2.8097 4.6291 4.6291 4.7587 4.7587 4.7908 4.7908 5.5023 5.5023 5.6691 5.6691 5.8513 5.8513 6.0711 6.0711 6.2663 6.2663 6.5325 6.5325 6.7931 6.7931 7.0018 7.0018 7.1922 7.1922 7.2992 7.2992 7.3653 7.3653 7.6587 7.6587 7.8245 7.8245 7.9175 7.9175 8.3959 8.3959 9.3095 9.3095 10.1042 10.1042 12.2496 12.2496 12.3309 12.3309 12.7022 12.7022 13.1801 13.1801 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 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 = 0.3333-0.5000 0.0000 ( 5394 PWs) bands (ev): -18.1766 -18.1766 -18.1766 -18.1766 -5.1756 -5.1756 -5.1202 -5.1202 -4.6195 -4.6195 -4.5433 -4.5433 -3.5753 -3.5753 -3.5233 -3.5233 -2.9911 -2.9911 -2.9188 -2.9188 -2.3590 -2.3590 -2.3497 -2.3497 2.2462 2.2462 2.2553 2.2553 4.7772 4.7772 4.7897 4.7897 5.2160 5.2160 5.2412 5.2412 5.6712 5.6712 5.6758 5.6758 6.2909 6.2909 6.3196 6.3196 6.6936 6.6936 6.7467 6.7467 7.1149 7.1149 7.1529 7.1529 7.3847 7.3847 7.4297 7.4297 7.6645 7.6645 7.6698 7.6698 7.8420 7.8420 7.8483 7.8483 9.9043 9.9043 9.9185 9.9185 11.7850 11.7850 11.7862 11.7862 13.8270 13.8270 13.8421 13.8421 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 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 = 0.3333-0.5000 0.1660 ( 5400 PWs) bands (ev): -18.1766 -18.1766 -18.1766 -18.1766 -5.1904 -5.1904 -5.1245 -5.1245 -4.6267 -4.6267 -4.5103 -4.5103 -3.5734 -3.5734 -3.5217 -3.5217 -3.0015 -3.0015 -2.9729 -2.9729 -2.3269 -2.3269 -2.2924 -2.2924 2.1754 2.1754 2.1800 2.1800 4.8093 4.8093 4.8263 4.8263 5.2611 5.2611 5.2769 5.2769 5.6262 5.6262 5.6327 5.6327 6.3604 6.3604 6.3734 6.3734 6.5873 6.5873 6.6019 6.6019 7.0852 7.0852 7.1009 7.1009 7.3481 7.3481 7.3767 7.3767 7.8014 7.8014 7.8035 7.8035 8.0137 8.0137 8.0210 8.0210 9.9340 9.9340 9.9535 9.9535 12.1310 12.1310 12.1445 12.1445 12.8731 12.8731 12.8827 12.8827 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 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 =-0.5000-0.5000 0.0000 ( 5392 PWs) bands (ev): -18.1720 -18.1720 -18.1720 -18.1720 -5.1115 -5.1115 -5.1115 -5.1115 -4.5099 -4.5099 -4.5099 -4.5099 -3.3565 -3.3565 -3.3565 -3.3565 -3.0731 -3.0731 -3.0731 -3.0731 -2.6593 -2.6593 -2.6593 -2.6593 1.9595 1.9595 1.9595 1.9595 5.0583 5.0583 5.0583 5.0583 5.2185 5.2185 5.2185 5.2185 5.6720 5.6720 5.6720 5.6720 6.4125 6.4125 6.4125 6.4125 6.8773 6.8773 6.8773 6.8773 7.0916 7.0916 7.0916 7.0916 7.3486 7.3486 7.3486 7.3486 7.6928 7.6928 7.6928 7.6928 7.8329 7.8329 7.8329 7.8329 10.4183 10.4183 10.4183 10.4183 11.5298 11.5298 11.5298 11.5298 13.8658 13.8658 13.8658 13.8658 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 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 =-0.5000-0.5000 0.1660 ( 5404 PWs) bands (ev): -18.1720 -18.1720 -18.1720 -18.1720 -5.1090 -5.1090 -5.1090 -5.1090 -4.5170 -4.5170 -4.5170 -4.5170 -3.3969 -3.3969 -3.3969 -3.3969 -3.0611 -3.0611 -3.0611 -3.0611 -2.6019 -2.6019 -2.6019 -2.6019 1.8806 1.8806 1.8806 1.8806 5.0681 5.0681 5.0681 5.0681 5.2185 5.2185 5.2185 5.2185 5.6653 5.6653 5.6653 5.6653 6.4803 6.4803 6.4803 6.4803 6.7960 6.7960 6.7960 6.7960 6.9668 6.9668 6.9668 6.9668 7.4173 7.4173 7.4173 7.4173 7.8678 7.8678 7.8678 7.8678 7.9428 7.9428 7.9428 7.9428 10.4182 10.4182 10.4182 10.4182 12.0652 12.0652 12.0652 12.0652 12.8074 12.8074 12.8074 12.8074 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 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 = 0.0000-0.1667 0.1660 ( 5417 PWs) bands (ev): -18.2152 -18.2152 -18.1968 -18.1968 -5.8911 -5.8911 -5.0221 -5.0221 -4.7867 -4.7867 -3.8120 -3.8120 -3.6177 -3.6177 -3.3648 -3.3648 -2.8830 -2.8830 -2.7464 -2.7464 -2.2978 -2.2978 -2.1696 -2.1696 3.0445 3.0445 3.2154 3.2154 3.9673 3.9673 4.8283 4.8283 5.3032 5.3032 5.5411 5.5411 5.6067 5.6067 6.1277 6.1277 6.4365 6.4365 6.4878 6.4878 6.5347 6.5347 6.6681 6.6681 7.0683 7.0683 7.1475 7.1475 7.5356 7.5356 7.7986 7.7986 8.0149 8.0149 8.1226 8.1226 8.2129 8.2129 8.5962 8.5962 8.8339 8.8339 8.9871 8.9871 10.9280 10.9280 11.0308 11.0308 11.5773 11.5773 12.1800 12.1800 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 0.9954 0.9954 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 = 0.0000-0.3333 0.1660 ( 5398 PWs) bands (ev): -18.2009 -18.2009 -18.1902 -18.1902 -5.5986 -5.5986 -5.1643 -5.1643 -4.8721 -4.8721 -4.2262 -4.2262 -3.7251 -3.7251 -3.5930 -3.5930 -2.8697 -2.8697 -2.7556 -2.7556 -1.8533 -1.8533 -1.7753 -1.7753 3.2233 3.2233 3.5576 3.5576 4.1971 4.1971 4.5099 4.5099 4.7973 4.7973 5.0838 5.0838 5.4442 5.4442 5.6179 5.6179 6.1067 6.1067 6.1775 6.1775 6.2301 6.2301 6.2916 6.2916 7.1460 7.1460 7.1813 7.1813 7.2313 7.2313 7.5021 7.5021 7.9630 7.9630 8.0187 8.0187 8.2057 8.2057 8.4613 8.4613 8.7144 8.7144 8.8259 8.8259 12.1576 12.1576 12.3160 12.3160 12.5716 12.5716 12.6227 12.6227 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 5430 PWs) bands (ev): -18.2096 -18.2096 -18.1923 -18.1923 -5.7670 -5.7670 -5.0118 -5.0118 -4.8795 -4.8795 -3.9368 -3.9368 -3.6797 -3.6797 -3.4674 -3.4674 -2.8726 -2.8726 -2.8056 -2.8056 -2.1502 -2.1502 -2.0079 -2.0079 2.6761 2.6761 3.6855 3.6855 3.9301 3.9301 4.8013 4.8013 4.8267 4.8267 5.4409 5.4409 5.7590 5.7590 6.1255 6.1255 6.2343 6.2343 6.4044 6.4044 6.6247 6.6247 6.7000 6.7000 6.9503 6.9503 7.1617 7.1617 7.4932 7.4932 7.6814 7.6814 7.7526 7.7526 7.9764 7.9764 8.0449 8.0449 8.2752 8.2752 9.0370 9.0370 9.4488 9.4488 11.2682 11.2682 11.2957 11.2957 12.2869 12.2869 12.6541 12.6542 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 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 = 0.1667-0.1667 0.1660 ( 5412 PWs) bands (ev): -18.2089 -18.2089 -18.1929 -18.1929 -5.7822 -5.7822 -5.0466 -5.0466 -4.8189 -4.8189 -3.9328 -3.9328 -3.6677 -3.6677 -3.4504 -3.4504 -2.9399 -2.9399 -2.7710 -2.7710 -2.1392 -2.1392 -2.0404 -2.0404 2.6514 2.6514 3.6879 3.6879 4.0755 4.0755 4.7794 4.7794 4.8060 4.8060 5.3433 5.3433 5.6891 5.6891 6.1238 6.1238 6.2263 6.2263 6.4047 6.4047 6.6100 6.6100 6.7244 6.7244 6.9533 6.9533 7.1660 7.1660 7.5910 7.5910 7.6491 7.6491 7.7821 7.7821 7.9102 7.9102 8.1027 8.1027 8.4364 8.4364 8.9033 8.9033 9.4426 9.4426 11.4608 11.4608 11.4768 11.4768 11.9137 11.9137 12.4786 12.4786 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 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 0.1667 0.1660 ( 5412 PWs) bands (ev): -18.2089 -18.2089 -18.1929 -18.1929 -5.7822 -5.7822 -5.0466 -5.0466 -4.8189 -4.8189 -3.9328 -3.9328 -3.6677 -3.6677 -3.4504 -3.4504 -2.9399 -2.9399 -2.7710 -2.7710 -2.1392 -2.1392 -2.0404 -2.0404 2.6514 2.6514 3.6879 3.6879 4.0755 4.0755 4.7794 4.7794 4.8060 4.8060 5.3433 5.3433 5.6891 5.6891 6.1238 6.1238 6.2263 6.2263 6.4047 6.4047 6.6100 6.6100 6.7244 6.7244 6.9533 6.9533 7.1660 7.1660 7.5910 7.5910 7.6491 7.6491 7.7821 7.7821 7.9102 7.9102 8.1027 8.1027 8.4364 8.4364 8.9033 8.9033 9.4426 9.4426 11.4608 11.4608 11.4768 11.4768 11.9137 11.9137 12.4786 12.4786 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 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 = 0.3333-0.1667-0.0000 ( 5406 PWs) bands (ev): -18.1958 -18.1958 -18.1858 -18.1858 -5.4766 -5.4766 -5.1194 -5.1194 -4.9060 -4.9060 -4.2823 -4.2823 -3.7164 -3.7164 -3.5854 -3.5854 -2.8785 -2.8785 -2.8020 -2.8020 -1.9560 -1.9560 -1.8896 -1.8896 2.6036 2.6036 3.8383 3.8383 4.1751 4.1751 4.2156 4.2156 4.6750 4.6750 5.3518 5.3518 5.7295 5.7295 5.8065 5.8065 6.1143 6.1143 6.1242 6.1242 6.4069 6.4069 6.5647 6.5647 7.1138 7.1138 7.1952 7.1952 7.3952 7.3952 7.4825 7.4825 7.6405 7.6405 7.6882 7.6882 7.9448 7.9448 8.4579 8.4579 8.7870 8.7870 9.4844 9.4844 12.1576 12.1576 12.5348 12.5348 12.7491 12.7491 12.9764 12.9764 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1660 ( 5415 PWs) bands (ev): -18.1954 -18.1954 -18.1862 -18.1862 -5.5131 -5.5131 -5.1330 -5.1330 -4.8467 -4.8467 -4.2566 -4.2566 -3.7121 -3.7121 -3.5837 -3.5837 -2.9388 -2.9388 -2.8075 -2.8075 -1.9372 -1.9372 -1.8805 -1.8805 2.5540 2.5540 3.7795 3.7795 4.2085 4.2085 4.3299 4.3299 4.7014 4.7014 5.3898 5.3898 5.6123 5.6123 5.7277 5.7277 6.0599 6.0599 6.1459 6.1459 6.4399 6.4399 6.5377 6.5377 7.1263 7.1263 7.1922 7.1922 7.2621 7.2621 7.4764 7.4764 7.7820 7.7820 7.8579 7.8579 7.9353 7.9353 8.5710 8.5710 8.7923 8.7923 9.4845 9.4845 12.2063 12.2063 12.5707 12.5707 12.8037 12.8037 12.8631 12.8631 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 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1660 ( 5415 PWs) bands (ev): -18.1954 -18.1954 -18.1862 -18.1862 -5.5131 -5.5131 -5.1330 -5.1330 -4.8467 -4.8467 -4.2566 -4.2566 -3.7121 -3.7121 -3.5837 -3.5837 -2.9388 -2.9388 -2.8075 -2.8075 -1.9372 -1.9372 -1.8805 -1.8805 2.5540 2.5540 3.7795 3.7795 4.2085 4.2085 4.3299 4.3299 4.7014 4.7014 5.3898 5.3898 5.6123 5.6123 5.7277 5.7277 6.0599 6.0599 6.1459 6.1459 6.4399 6.4399 6.5377 6.5377 7.1263 7.1263 7.1922 7.1922 7.2621 7.2621 7.4764 7.4764 7.7820 7.7820 7.8579 7.8579 7.9353 7.9353 8.5710 8.5710 8.7923 8.7923 9.4845 9.4845 12.2063 12.2063 12.5707 12.5707 12.8037 12.8037 12.8631 12.8631 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 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1660 ( 5415 PWs) bands (ev): -18.1954 -18.1954 -18.1862 -18.1862 -5.5131 -5.5131 -5.1330 -5.1330 -4.8467 -4.8467 -4.2566 -4.2566 -3.7121 -3.7121 -3.5837 -3.5837 -2.9388 -2.9388 -2.8075 -2.8075 -1.9372 -1.9372 -1.8805 -1.8805 2.5540 2.5540 3.7795 3.7795 4.2085 4.2085 4.3299 4.3299 4.7014 4.7014 5.3898 5.3898 5.6123 5.6123 5.7277 5.7277 6.0599 6.0599 6.1459 6.1459 6.4399 6.4399 6.5377 6.5377 7.1263 7.1263 7.1922 7.1922 7.2621 7.2621 7.4764 7.4764 7.7820 7.7820 7.8579 7.8579 7.9353 7.9353 8.5710 8.5710 8.7923 8.7923 9.4845 9.4845 12.2063 12.2063 12.5707 12.5707 12.8037 12.8037 12.8631 12.8632 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 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1660 ( 5418 PWs) bands (ev): -18.1857 -18.1857 -18.1857 -18.1857 -5.2978 -5.2978 -5.2526 -5.2526 -4.6800 -4.6800 -4.6100 -4.6100 -3.6851 -3.6851 -3.6756 -3.6756 -2.8810 -2.8810 -2.8504 -2.8504 -1.8546 -1.8546 -1.8446 -1.8446 2.9637 2.9637 2.9640 2.9640 4.5155 4.5155 4.5351 4.5351 4.8664 4.8664 4.8899 4.8899 5.5411 5.5411 5.5513 5.5513 6.1536 6.1536 6.1600 6.1600 6.2494 6.2494 6.2683 6.2683 7.1927 7.1927 7.2045 7.2045 7.3115 7.3115 7.3208 7.3208 7.7505 7.7505 7.7656 7.7656 8.2324 8.2324 8.2467 8.2467 9.1008 9.1008 9.1539 9.1539 12.3877 12.3877 12.4193 12.4193 13.1796 13.1796 13.1840 13.1840 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 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 = 0.3333-0.3333-0.0000 ( 5386 PWs) bands (ev): -18.1843 -18.1843 -18.1784 -18.1784 -5.2874 -5.2874 -5.0975 -5.0975 -4.8024 -4.8024 -4.3676 -4.3676 -3.6632 -3.6632 -3.5405 -3.5405 -2.9749 -2.9749 -2.8914 -2.8914 -2.1998 -2.1998 -2.1627 -2.1627 2.1544 2.1544 2.8745 2.8745 4.5202 4.5202 4.7571 4.7571 4.7870 4.7870 5.4781 5.4781 5.7261 5.7261 5.8406 5.8406 6.0351 6.0351 6.3779 6.3779 6.4596 6.4596 6.9092 6.9092 6.9725 6.9725 7.2237 7.2237 7.4245 7.4245 7.4761 7.4761 7.5438 7.5438 7.6210 7.6210 7.7942 7.7942 8.2603 8.2603 9.2443 9.2443 10.0979 10.0979 12.0035 12.0035 12.0430 12.0430 13.5000 13.5001 13.6920 13.6920 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 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 = 0.3333-0.3333 0.1660 ( 5410 PWs) bands (ev): -18.1840 -18.1840 -18.1787 -18.1787 -5.3194 -5.3194 -5.0958 -5.0958 -4.7686 -4.7686 -4.3601 -4.3601 -3.6475 -3.6475 -3.5414 -3.5414 -3.0285 -3.0285 -2.8973 -2.8973 -2.1696 -2.1696 -2.1350 -2.1350 2.0848 2.0848 2.8097 2.8097 4.6291 4.6291 4.7587 4.7587 4.7908 4.7908 5.5023 5.5023 5.6691 5.6691 5.8513 5.8513 6.0711 6.0711 6.2663 6.2663 6.5325 6.5325 6.7931 6.7931 7.0018 7.0018 7.1922 7.1922 7.2992 7.2992 7.3653 7.3653 7.6587 7.6587 7.8245 7.8245 7.9175 7.9175 8.3959 8.3959 9.3095 9.3095 10.1042 10.1042 12.2496 12.2496 12.3309 12.3309 12.7022 12.7022 13.1801 13.1802 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 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 0.3333 0.1660 ( 5410 PWs) bands (ev): -18.1840 -18.1840 -18.1787 -18.1787 -5.3194 -5.3194 -5.0958 -5.0958 -4.7686 -4.7686 -4.3601 -4.3601 -3.6475 -3.6475 -3.5414 -3.5414 -3.0285 -3.0285 -2.8973 -2.8973 -2.1696 -2.1696 -2.1350 -2.1350 2.0848 2.0848 2.8097 2.8097 4.6291 4.6291 4.7587 4.7587 4.7908 4.7908 5.5023 5.5023 5.6691 5.6691 5.8513 5.8513 6.0711 6.0711 6.2663 6.2663 6.5325 6.5325 6.7931 6.7931 7.0018 7.0018 7.1922 7.1922 7.2992 7.2992 7.3653 7.3653 7.6587 7.6587 7.8245 7.8245 7.9175 7.9175 8.3959 8.3959 9.3095 9.3095 10.1042 10.1042 12.2496 12.2496 12.3309 12.3309 12.7022 12.7022 13.1801 13.1802 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 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 0.5000 0.1660 ( 5400 PWs) bands (ev): -18.1766 -18.1766 -18.1766 -18.1766 -5.1904 -5.1904 -5.1245 -5.1245 -4.6267 -4.6267 -4.5103 -4.5103 -3.5734 -3.5734 -3.5217 -3.5217 -3.0015 -3.0015 -2.9729 -2.9729 -2.3269 -2.3269 -2.2924 -2.2924 2.1754 2.1754 2.1800 2.1800 4.8093 4.8093 4.8263 4.8263 5.2611 5.2611 5.2769 5.2769 5.6262 5.6262 5.6327 5.6327 6.3604 6.3604 6.3734 6.3734 6.5873 6.5873 6.6019 6.6019 7.0852 7.0852 7.1009 7.1009 7.3481 7.3481 7.3767 7.3767 7.8014 7.8014 7.8035 7.8035 8.0137 8.0137 8.0210 8.0210 9.9340 9.9340 9.9535 9.9535 12.1310 12.1310 12.1445 12.1445 12.8731 12.8731 12.8827 12.8827 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 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 8.6692 ev ! total energy = -411.15361139 Ry Harris-Foulkes estimate = -411.15361139 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -124.61797657 Ry hartree contribution = 111.16905936 Ry xc contribution = -144.80842658 Ry ewald contribution = -252.89605874 Ry smearing contrib. (-TS) = -0.00020887 Ry convergence has been achieved in 14 iterations Writing output data file BaNiS2.save init_run : 2.20s CPU 2.38s WALL ( 1 calls) electrons : 96.69s CPU 98.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 80.63s CPU 81.78s WALL ( 14 calls) sum_band : 13.89s CPU 14.02s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 2.16s CPU 2.19s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.40s WALL ( 986 calls) cegterg : 74.72s CPU 75.69s WALL ( 476 calls) Called by sum_band: sum_band:bec : 4.36s CPU 4.37s WALL ( 476 calls) addusdens : 1.17s CPU 1.18s WALL ( 14 calls) Called by *egterg: h_psi : 41.08s CPU 41.71s WALL ( 2169 calls) s_psi : 5.86s CPU 5.96s WALL ( 2169 calls) g_psi : 0.11s CPU 0.11s WALL ( 1659 calls) cdiaghg : 20.45s CPU 20.81s WALL ( 2135 calls) cegterg:over : 3.16s CPU 3.04s WALL ( 1659 calls) cegterg:upda : 2.54s CPU 2.53s WALL ( 1659 calls) cegterg:last : 0.81s CPU 0.83s WALL ( 476 calls) cdiaghg:chol : 1.18s CPU 1.22s WALL ( 2135 calls) cdiaghg:inve : 0.76s CPU 0.80s WALL ( 2135 calls) cdiaghg:para : 1.51s CPU 1.43s WALL ( 4270 calls) Called by h_psi: h_psi:vloc : 29.01s CPU 29.59s WALL ( 2169 calls) h_psi:vnl : 11.87s CPU 11.95s WALL ( 2169 calls) add_vuspsi : 6.70s CPU 6.74s WALL ( 2169 calls) General routines calbec : 7.09s CPU 7.18s WALL ( 2645 calls) fft : 0.15s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 32.00s CPU 32.78s WALL ( 449844 calls) interpolate : 0.06s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 13.73s CPU 13.99s WALL ( 450409 calls) PWSCF : 1m44.06s CPU 1m47.54s WALL This run was terminated on: 14:11:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=