Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:44:15 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 62 17 2656 2656 395 Max 63 63 18 2661 2661 402 Sum 4513 4513 1271 191419 191419 28691 bravais-lattice index = 14 lattice parameter (alat) = 15.0529 a.u. unit-cell volume = 1980.9440 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.052854 celldm(2)= 1.000000 celldm(3)= 0.741561 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.621779 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.621779 0.783193 0.000000 ) a(3) = ( 0.000000 0.000000 0.741561 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.793903 -0.000000 ) b(2) = ( 0.000000 1.276825 -0.000000 ) b(3) = ( 0.000000 0.000000 1.348506 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3707806 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3707806 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3371266), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6742532), wk = 0.0156250 k( 4) = ( 0.0000000 0.3192062 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3192062 0.3371266), wk = 0.0625000 k( 6) = ( 0.0000000 0.3192062 -0.6742532), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6384124 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6384124 0.3371266), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6384124 -0.6742532), wk = 0.0156250 k( 10) = ( 0.2500000 0.1984757 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1984757 0.3371266), wk = 0.0625000 k( 12) = ( 0.2500000 0.1984757 -0.6742532), wk = 0.0312500 k( 13) = ( 0.2500000 0.5176819 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5176819 0.3371266), wk = 0.0625000 k( 15) = ( 0.2500000 0.5176819 -0.6742532), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4399367 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4399367 0.3371266), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4399367 -0.6742532), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1207305 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1207305 0.3371266), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1207305 -0.6742532), wk = 0.0312500 k( 22) = ( -0.5000000 -0.3969514 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.3969514 0.3371266), wk = 0.0312500 k( 24) = ( -0.5000000 -0.3969514 -0.6742532), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0777452 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0777452 0.3371266), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0777452 -0.6742532), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0353637 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0353637 0.3371266), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0353637 -0.6742532), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 191419 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 684, 92) NL pseudopotentials 2.36 Mb ( 342, 452) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2661) G-vector shells 0.01 Mb ( 1337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.84 Mb ( 684, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 1.27 Mb ( 452, 2, 92) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 75.84611, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 136.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 32.1 secs total energy = -413.14046927 Ry Harris-Foulkes estimate = -415.67916810 Ry estimated scf accuracy < 2.94832889 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 6.4 total cpu time spent up to now is 64.2 secs total energy = -407.88640298 Ry Harris-Foulkes estimate = -431.23523523 Ry estimated scf accuracy < 154.98165828 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 6.5 total cpu time spent up to now is 95.9 secs total energy = -415.16589276 Ry Harris-Foulkes estimate = -415.28256471 Ry estimated scf accuracy < 0.68073824 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 112.2 secs total energy = -415.17161512 Ry Harris-Foulkes estimate = -415.21106272 Ry estimated scf accuracy < 0.32439798 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 1.4 total cpu time spent up to now is 127.8 secs total energy = -415.18021133 Ry Harris-Foulkes estimate = -415.18783280 Ry estimated scf accuracy < 0.05992330 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 4.6 total cpu time spent up to now is 147.7 secs total energy = -415.18424714 Ry Harris-Foulkes estimate = -415.18641931 Ry estimated scf accuracy < 0.01494513 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 4.4 total cpu time spent up to now is 167.6 secs total energy = -415.18360302 Ry Harris-Foulkes estimate = -415.18580837 Ry estimated scf accuracy < 0.01087916 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 3.1 total cpu time spent up to now is 185.1 secs total energy = -415.18513847 Ry Harris-Foulkes estimate = -415.18537181 Ry estimated scf accuracy < 0.00563087 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-06, avg # of iterations = 1.2 total cpu time spent up to now is 200.6 secs total energy = -415.18515553 Ry Harris-Foulkes estimate = -415.18524957 Ry estimated scf accuracy < 0.00243274 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 2.3 total cpu time spent up to now is 216.9 secs total energy = -415.18499594 Ry Harris-Foulkes estimate = -415.18520420 Ry estimated scf accuracy < 0.00195829 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.1 total cpu time spent up to now is 232.2 secs total energy = -415.18510654 Ry Harris-Foulkes estimate = -415.18511692 Ry estimated scf accuracy < 0.00004594 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 4.9 total cpu time spent up to now is 257.4 secs total energy = -415.18514593 Ry Harris-Foulkes estimate = -415.18514981 Ry estimated scf accuracy < 0.00004615 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 1.1 total cpu time spent up to now is 272.8 secs total energy = -415.18514711 Ry Harris-Foulkes estimate = -415.18514747 Ry estimated scf accuracy < 0.00000280 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 3.1 total cpu time spent up to now is 290.3 secs total energy = -415.18514751 Ry Harris-Foulkes estimate = -415.18514753 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 3.8 total cpu time spent up to now is 313.8 secs total energy = -415.18514757 Ry Harris-Foulkes estimate = -415.18514761 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 331.4 secs total energy = -415.18514758 Ry Harris-Foulkes estimate = -415.18514759 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.8 total cpu time spent up to now is 350.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24011 PWs) bands (ev): -14.0608 -14.0608 -13.8458 -13.8458 -13.4444 -13.4444 -13.4122 -13.4122 -3.7502 -3.7502 -3.6398 -3.6398 -3.0573 -3.0573 -2.8700 -2.8700 -2.7568 -2.7568 -2.1347 -2.1347 -1.8610 -1.8610 -1.7977 -1.7977 -1.7269 -1.7269 -1.1590 -1.1590 -1.0836 -1.0836 -1.0597 -1.0597 -0.9211 -0.9211 -0.7655 -0.7655 -0.3299 -0.3299 -0.2951 -0.2951 3.3625 3.3625 3.9502 3.9502 4.0670 4.0670 4.1653 4.1653 4.8957 4.8957 5.0926 5.0926 5.1874 5.1874 5.3456 5.3456 5.6737 5.6737 5.8199 5.8199 6.0763 6.0763 6.0901 6.0901 6.0970 6.0970 6.2501 6.2501 6.4038 6.4038 6.4720 6.4720 6.5910 6.5910 7.2860 7.2860 7.3577 7.3577 8.0112 8.0112 8.8773 8.8773 9.2519 9.2519 9.4397 9.4397 9.6073 9.6073 9.8079 9.8079 9.9446 9.9446 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 0.8009 0.8009 0.0202 0.0202 0.0000 0.0000 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 0.3371 ( 23950 PWs) bands (ev): -14.0286 -14.0286 -13.8765 -13.8765 -13.4384 -13.4384 -13.4158 -13.4158 -3.8609 -3.8609 -3.8108 -3.8108 -2.9987 -2.9987 -2.8855 -2.8855 -2.5669 -2.5669 -2.1240 -2.1240 -1.9350 -1.9350 -1.7970 -1.7970 -1.5670 -1.5670 -1.3314 -1.3314 -1.1637 -1.1637 -0.9584 -0.9584 -0.8864 -0.8864 -0.7075 -0.7075 -0.3481 -0.3481 -0.3007 -0.3007 3.5578 3.5578 3.9205 3.9205 4.1441 4.1441 4.2198 4.2198 4.9614 4.9614 5.0366 5.0366 5.0598 5.0598 5.2612 5.2612 5.8592 5.8592 5.8833 5.8833 5.9719 5.9719 6.0964 6.0964 6.2819 6.2819 6.3605 6.3605 6.4765 6.4765 6.5142 6.5142 6.7323 6.7323 6.9592 6.9592 7.5596 7.5596 7.8441 7.8441 9.3517 9.3517 9.3966 9.3966 9.6641 9.6641 9.6958 9.6958 9.7436 9.7436 9.9010 9.9010 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6743 ( 23892 PWs) bands (ev): -13.9518 -13.9518 -13.9518 -13.9518 -13.4259 -13.4259 -13.4259 -13.4259 -3.9461 -3.9461 -3.9461 -3.9461 -2.9404 -2.9404 -2.9404 -2.9404 -2.2800 -2.2800 -2.2800 -2.2800 -1.8219 -1.8219 -1.8219 -1.8219 -1.5024 -1.5024 -1.5024 -1.5024 -1.0990 -1.0990 -1.0990 -1.0990 -0.7292 -0.7292 -0.7292 -0.7292 -0.3163 -0.3163 -0.3163 -0.3163 3.8745 3.8745 3.8745 3.8745 4.1934 4.1934 4.1934 4.1934 4.9833 4.9833 4.9833 4.9833 5.0959 5.0959 5.0959 5.0959 5.8823 5.8823 5.8823 5.8823 6.2342 6.2342 6.2342 6.2342 6.3187 6.3187 6.3187 6.3187 6.5273 6.5273 6.5273 6.5273 6.8286 6.8286 6.8286 6.8286 7.8137 7.8137 7.8137 7.8137 9.4900 9.4900 9.4900 9.4900 9.5038 9.5038 9.5039 9.5039 9.9652 9.9652 9.9652 9.9652 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 0.0000 0.0000 0.0000 0.0000 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 0.3192-0.0000 ( 23905 PWs) bands (ev): -14.0502 -14.0502 -13.8448 -13.8448 -13.4460 -13.4460 -13.4250 -13.4250 -3.8841 -3.8841 -3.5358 -3.5358 -3.0423 -3.0423 -2.8344 -2.8344 -2.6790 -2.6790 -2.2028 -2.2028 -1.8774 -1.8774 -1.7746 -1.7746 -1.6971 -1.6971 -1.2936 -1.2936 -1.0635 -1.0635 -0.9006 -0.9006 -0.7842 -0.7842 -0.6752 -0.6752 -0.6250 -0.6250 -0.3959 -0.3959 3.3946 3.3946 4.0000 4.0000 4.1018 4.1018 4.2603 4.2603 4.9690 4.9690 5.0422 5.0422 5.1206 5.1206 5.3363 5.3363 5.8272 5.8272 5.8707 5.8707 6.0170 6.0170 6.0990 6.0990 6.1460 6.1460 6.2434 6.2434 6.4469 6.4469 6.4850 6.4850 6.6102 6.6102 7.3120 7.3120 7.4652 7.4652 7.7235 7.7235 8.3339 8.3339 8.9724 8.9724 9.3630 9.3630 9.5704 9.5704 9.5903 9.5903 10.3362 10.3362 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 0.3731 0.3731 0.0000 0.0000 0.0000 0.0000 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 0.3192 0.3371 ( 23938 PWs) bands (ev): -14.0191 -14.0191 -13.8735 -13.8735 -13.4421 -13.4421 -13.4273 -13.4273 -3.9152 -3.9152 -3.7183 -3.7183 -3.0399 -3.0399 -2.9086 -2.9086 -2.5972 -2.5972 -2.2161 -2.2161 -1.8953 -1.8953 -1.8257 -1.8257 -1.4895 -1.4895 -1.2773 -1.2773 -1.0250 -1.0250 -0.8955 -0.8955 -0.7710 -0.7710 -0.6507 -0.6507 -0.5554 -0.5554 -0.4385 -0.4385 3.5677 3.5677 3.8858 3.8858 4.2351 4.2351 4.2652 4.2652 4.9474 4.9474 5.0654 5.0654 5.0967 5.0967 5.2181 5.2181 5.7675 5.7675 5.8579 5.8579 5.9841 5.9841 6.1116 6.1116 6.2612 6.2612 6.4008 6.4008 6.4978 6.4978 6.5347 6.5347 6.7395 6.7395 7.0049 7.0049 7.6188 7.6188 7.7274 7.7274 8.4955 8.4955 8.9334 8.9334 9.4724 9.4724 9.7419 9.7419 10.0722 10.0723 10.1736 10.1736 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 0.0000 0.0000 0.0000 0.0000 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 0.3192-0.6743 ( 23974 PWs) bands (ev): -13.9451 -13.9451 -13.9451 -13.9451 -13.4339 -13.4339 -13.4339 -13.4339 -3.9038 -3.9038 -3.9019 -3.9019 -3.0351 -3.0351 -3.0126 -3.0126 -2.4143 -2.4143 -2.3647 -2.3647 -1.8693 -1.8693 -1.8377 -1.8377 -1.3294 -1.3294 -1.1683 -1.1683 -1.0373 -1.0373 -1.0265 -1.0265 -0.6938 -0.6938 -0.6173 -0.6173 -0.4921 -0.4921 -0.4726 -0.4726 3.7824 3.7824 3.8165 3.8165 4.3270 4.3270 4.3531 4.3531 4.9298 4.9298 4.9313 4.9313 5.1247 5.1247 5.1284 5.1284 5.6989 5.6989 5.7113 5.7113 6.2509 6.2509 6.2602 6.2602 6.3360 6.3360 6.3555 6.3555 6.5265 6.5265 6.5451 6.5451 6.7696 6.7696 6.8045 6.8045 7.6988 7.6988 7.7053 7.7053 8.8996 8.8996 8.9008 8.9008 9.5685 9.5685 9.5768 9.5768 10.2129 10.2130 10.2225 10.2225 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6384 0.0000 ( 23908 PWs) bands (ev): -14.0391 -14.0391 -13.8439 -13.8439 -13.4433 -13.4433 -13.4424 -13.4424 -3.9902 -3.9902 -3.4445 -3.4445 -3.0306 -3.0306 -2.8212 -2.8212 -2.4882 -2.4882 -2.3057 -2.3057 -1.8950 -1.8950 -1.7693 -1.7693 -1.6768 -1.6768 -1.2915 -1.2915 -1.1712 -1.1712 -0.9155 -0.9155 -0.8213 -0.8213 -0.7844 -0.7844 -0.5203 -0.5203 -0.3622 -0.3622 3.3998 3.3998 3.8732 3.8732 4.3127 4.3127 4.4751 4.4751 4.9556 4.9556 5.0567 5.0567 5.0856 5.0856 5.3205 5.3205 5.8328 5.8328 6.0074 6.0074 6.0464 6.0464 6.0615 6.0615 6.1538 6.1538 6.1724 6.1724 6.4644 6.4644 6.5574 6.5574 6.6459 6.6459 7.2454 7.2454 7.3146 7.3146 7.5510 7.5510 7.6647 7.6647 8.8110 8.8110 9.4799 9.4799 9.6656 9.6656 10.0093 10.0093 10.2498 10.2498 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 0.9875 0.9875 0.3286 0.3286 0.0000 0.0000 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 = 0.0000-0.6384 0.3371 ( 23928 PWs) bands (ev): -14.0091 -14.0091 -13.8706 -13.8706 -13.4431 -13.4431 -13.4419 -13.4419 -3.9730 -3.9730 -3.6193 -3.6193 -3.1126 -3.1126 -2.8978 -2.8978 -2.5586 -2.5586 -2.2524 -2.2524 -1.9087 -1.9087 -1.8434 -1.8434 -1.4402 -1.4402 -1.2206 -1.2206 -1.0976 -1.0976 -0.8826 -0.8826 -0.7783 -0.7783 -0.7140 -0.7140 -0.4934 -0.4934 -0.3656 -0.3656 3.5556 3.5556 3.8404 3.8404 4.3211 4.3211 4.3620 4.3620 4.9394 4.9394 5.0347 5.0347 5.1689 5.1689 5.2185 5.2185 5.7042 5.7042 5.7384 5.7384 5.9906 5.9906 6.1515 6.1515 6.2453 6.2453 6.4301 6.4301 6.4960 6.4960 6.5704 6.5704 6.7214 6.7214 7.0296 7.0296 7.3317 7.3317 7.8190 7.8190 7.8566 7.8566 8.7141 8.7141 9.3371 9.3371 9.9586 9.9586 10.1261 10.1261 10.1799 10.1799 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 0.1225 0.1225 0.0000 0.0000 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 = 0.0000-0.6384-0.6743 ( 23924 PWs) bands (ev): -13.9382 -13.9382 -13.9382 -13.9382 -13.4420 -13.4420 -13.4420 -13.4420 -3.8663 -3.8663 -3.8663 -3.8663 -3.1010 -3.1010 -3.1010 -3.1010 -2.4000 -2.4000 -2.4000 -2.4000 -1.8814 -1.8814 -1.8814 -1.8814 -1.2034 -1.2034 -1.2034 -1.2034 -0.9913 -0.9913 -0.9913 -0.9913 -0.6620 -0.6620 -0.6620 -0.6620 -0.4138 -0.4138 -0.4138 -0.4138 3.7645 3.7645 3.7645 3.7645 4.4467 4.4467 4.4467 4.4467 4.8760 4.8760 4.8760 4.8760 5.1575 5.1575 5.1575 5.1575 5.4796 5.4796 5.4796 5.4796 6.2977 6.2977 6.2977 6.2977 6.3638 6.3638 6.3638 6.3638 6.5528 6.5528 6.5528 6.5528 6.7461 6.7461 6.7461 6.7461 7.5043 7.5043 7.5043 7.5043 8.5955 8.5955 8.5955 8.5955 9.5482 9.5482 9.5482 9.5482 10.2507 10.2507 10.2507 10.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985-0.0000 ( 23905 PWs) bands (ev): -14.0502 -14.0502 -13.8448 -13.8448 -13.4460 -13.4460 -13.4250 -13.4250 -3.8841 -3.8841 -3.5358 -3.5358 -3.0423 -3.0423 -2.8344 -2.8344 -2.6790 -2.6790 -2.2028 -2.2028 -1.8774 -1.8774 -1.7746 -1.7746 -1.6971 -1.6971 -1.2936 -1.2936 -1.0635 -1.0635 -0.9006 -0.9006 -0.7842 -0.7842 -0.6752 -0.6752 -0.6250 -0.6250 -0.3959 -0.3959 3.3946 3.3946 4.0000 4.0000 4.1018 4.1018 4.2603 4.2603 4.9690 4.9690 5.0422 5.0422 5.1206 5.1206 5.3363 5.3363 5.8272 5.8272 5.8707 5.8707 6.0170 6.0170 6.0990 6.0990 6.1460 6.1460 6.2434 6.2434 6.4469 6.4469 6.4850 6.4850 6.6102 6.6102 7.3120 7.3120 7.4652 7.4652 7.7235 7.7235 8.3339 8.3339 8.9724 8.9724 9.3630 9.3630 9.5704 9.5704 9.5903 9.5903 10.3361 10.3362 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 0.3731 0.3731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985 0.3371 ( 23938 PWs) bands (ev): -14.0191 -14.0191 -13.8735 -13.8735 -13.4421 -13.4421 -13.4273 -13.4273 -3.9152 -3.9152 -3.7183 -3.7183 -3.0399 -3.0399 -2.9086 -2.9086 -2.5972 -2.5972 -2.2161 -2.2161 -1.8953 -1.8953 -1.8257 -1.8257 -1.4895 -1.4895 -1.2773 -1.2773 -1.0250 -1.0250 -0.8955 -0.8955 -0.7710 -0.7710 -0.6507 -0.6507 -0.5554 -0.5554 -0.4385 -0.4385 3.5677 3.5677 3.8858 3.8858 4.2351 4.2351 4.2652 4.2652 4.9474 4.9474 5.0654 5.0654 5.0967 5.0967 5.2181 5.2181 5.7675 5.7675 5.8579 5.8579 5.9841 5.9841 6.1116 6.1116 6.2612 6.2612 6.4008 6.4008 6.4978 6.4978 6.5347 6.5347 6.7395 6.7395 7.0049 7.0049 7.6188 7.6188 7.7274 7.7274 8.4955 8.4955 8.9334 8.9334 9.4724 9.4724 9.7419 9.7419 10.0722 10.0724 10.1736 10.1737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985-0.6743 ( 23974 PWs) bands (ev): -13.9451 -13.9451 -13.9451 -13.9451 -13.4339 -13.4339 -13.4339 -13.4339 -3.9038 -3.9038 -3.9019 -3.9019 -3.0351 -3.0351 -3.0126 -3.0126 -2.4143 -2.4143 -2.3647 -2.3647 -1.8693 -1.8693 -1.8377 -1.8377 -1.3294 -1.3294 -1.1683 -1.1683 -1.0373 -1.0373 -1.0265 -1.0265 -0.6938 -0.6938 -0.6173 -0.6173 -0.4921 -0.4921 -0.4726 -0.4726 3.7824 3.7824 3.8165 3.8165 4.3270 4.3270 4.3531 4.3531 4.9298 4.9298 4.9313 4.9313 5.1247 5.1247 5.1284 5.1284 5.6989 5.6989 5.7113 5.7113 6.2509 6.2509 6.2602 6.2602 6.3360 6.3360 6.3555 6.3555 6.5265 6.5265 6.5451 6.5451 6.7696 6.7696 6.8045 6.8045 7.6988 7.6988 7.7053 7.7053 8.8996 8.8996 8.9008 8.9008 9.5685 9.5685 9.5768 9.5768 10.2129 10.2130 10.2222 10.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5177-0.0000 ( 23897 PWs) bands (ev): -14.0391 -14.0391 -13.8439 -13.8439 -13.4441 -13.4441 -13.4416 -13.4416 -3.9911 -3.9911 -3.4410 -3.4410 -3.0346 -3.0346 -2.8198 -2.8198 -2.4847 -2.4847 -2.3086 -2.3086 -1.9192 -1.9192 -1.7300 -1.7300 -1.6824 -1.6824 -1.3460 -1.3460 -1.1131 -1.1131 -0.9175 -0.9175 -0.8456 -0.8456 -0.7748 -0.7748 -0.4911 -0.4911 -0.3887 -0.3887 3.4033 3.4033 3.8710 3.8710 4.3142 4.3142 4.4732 4.4732 4.9640 4.9640 5.0531 5.0531 5.0966 5.0966 5.3263 5.3263 5.7846 5.7846 5.9817 5.9817 6.0232 6.0232 6.0564 6.0564 6.1512 6.1512 6.2358 6.2358 6.4708 6.4708 6.5624 6.5624 6.6510 6.6510 7.2387 7.2387 7.2944 7.2944 7.5935 7.5935 7.6586 7.6586 8.6921 8.6921 9.6528 9.6528 9.7246 9.7246 10.0425 10.0425 10.4543 10.4543 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 0.9924 0.9924 0.6847 0.6847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5177 0.3371 ( 23952 PWs) bands (ev): -14.0091 -14.0091 -13.8706 -13.8706 -13.4431 -13.4431 -13.4419 -13.4419 -3.9756 -3.9756 -3.6140 -3.6140 -3.1141 -3.1141 -2.8985 -2.8985 -2.5521 -2.5521 -2.2655 -2.2655 -1.9236 -1.9236 -1.8238 -1.8238 -1.4362 -1.4362 -1.2400 -1.2400 -1.0806 -1.0806 -0.8489 -0.8489 -0.7939 -0.7939 -0.7378 -0.7378 -0.4692 -0.4692 -0.3845 -0.3845 3.5595 3.5595 3.8399 3.8399 4.3191 4.3191 4.3644 4.3644 5.0163 5.0163 5.0373 5.0373 5.1094 5.1094 5.1804 5.1804 5.6806 5.6806 5.7413 5.7413 6.0281 6.0281 6.1517 6.1517 6.2456 6.2456 6.4076 6.4076 6.5146 6.5146 6.5713 6.5713 6.7338 6.7338 7.0247 7.0247 7.2885 7.2885 7.8187 7.8187 7.8536 7.8536 8.6241 8.6241 9.5143 9.5143 10.1276 10.1276 10.2241 10.2241 10.3482 10.3482 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 0.7690 0.7690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5177-0.6743 ( 23936 PWs) bands (ev): -13.9382 -13.9382 -13.9382 -13.9382 -13.4420 -13.4420 -13.4420 -13.4420 -3.8709 -3.8709 -3.8655 -3.8655 -3.0937 -3.0937 -3.0861 -3.0861 -2.4521 -2.4521 -2.3850 -2.3850 -1.9373 -1.9373 -1.8054 -1.8054 -1.2133 -1.2133 -1.1962 -1.1962 -0.9998 -0.9998 -0.9605 -0.9605 -0.6781 -0.6781 -0.6681 -0.6681 -0.4164 -0.4164 -0.4107 -0.4107 3.7534 3.7534 3.7855 3.7855 4.4396 4.4396 4.4440 4.4440 4.8837 4.8837 4.8898 4.8898 5.1324 5.1324 5.1391 5.1391 5.4726 5.4726 5.5012 5.5012 6.2766 6.2766 6.3121 6.3121 6.3641 6.3641 6.3728 6.3728 6.5664 6.5664 6.5831 6.5831 6.7287 6.7287 6.7613 6.7613 7.4552 7.4552 7.4659 7.4659 8.5323 8.5323 8.5463 8.5463 9.7143 9.7143 9.7260 9.7260 10.4252 10.4252 10.4335 10.4335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4399 0.0000 ( 23905 PWs) bands (ev): -14.0399 -14.0399 -13.8594 -13.8594 -13.4402 -13.4402 -13.4265 -13.4265 -4.0051 -4.0051 -3.4359 -3.4359 -3.0425 -3.0425 -2.8439 -2.8439 -2.6464 -2.6464 -2.2205 -2.2205 -1.8307 -1.8307 -1.7146 -1.7146 -1.6790 -1.6790 -1.3468 -1.3468 -1.0806 -1.0806 -0.9024 -0.9024 -0.8052 -0.8052 -0.7128 -0.7128 -0.6483 -0.6483 -0.2443 -0.2443 3.3052 3.3052 3.9478 3.9478 4.0697 4.0697 4.2537 4.2537 4.9207 4.9207 4.9930 4.9930 5.0167 5.0167 5.4734 5.4734 5.7188 5.7188 5.8093 5.8093 5.9094 5.9094 6.0583 6.0583 6.0976 6.0976 6.1332 6.1332 6.4637 6.4637 6.5046 6.5046 6.6206 6.6206 7.2843 7.2843 7.6107 7.6107 7.7232 7.7232 8.2790 8.2790 8.8717 8.8717 9.6965 9.6965 9.7715 9.7715 10.0939 10.0939 10.7082 10.7084 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 0.8199 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4399 0.3371 ( 23917 PWs) bands (ev): -14.0113 -14.0113 -13.8828 -13.8828 -13.4393 -13.4393 -13.4287 -13.4287 -4.0297 -4.0297 -3.6822 -3.6822 -3.0251 -3.0251 -2.8805 -2.8805 -2.5645 -2.5645 -2.1886 -2.1886 -1.8561 -1.8561 -1.7547 -1.7547 -1.5076 -1.5076 -1.2921 -1.2921 -1.1025 -1.1025 -0.8765 -0.8765 -0.7662 -0.7662 -0.6770 -0.6770 -0.5853 -0.5853 -0.3289 -0.3289 3.4445 3.4445 3.6893 3.6893 4.2429 4.2429 4.3235 4.3235 4.9848 4.9848 5.0890 5.0890 5.1161 5.1161 5.1609 5.1609 5.6505 5.6505 5.7512 5.7512 6.0260 6.0260 6.0967 6.0967 6.1807 6.1807 6.3658 6.3658 6.4888 6.4888 6.5363 6.5363 6.7236 6.7236 7.0233 7.0233 7.4720 7.4720 7.8201 7.8201 8.3518 8.3518 8.8783 8.8783 9.4926 9.4926 9.9035 9.9035 10.3661 10.3661 10.6242 10.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4399-0.6743 ( 23952 PWs) bands (ev): -13.9445 -13.9445 -13.9445 -13.9445 -13.4345 -13.4345 -13.4345 -13.4345 -3.9706 -3.9706 -3.9637 -3.9637 -2.9872 -2.9872 -2.9283 -2.9283 -2.3884 -2.3884 -2.3084 -2.3084 -1.8781 -1.8781 -1.8103 -1.8103 -1.3895 -1.3895 -1.2350 -1.2350 -0.9878 -0.9878 -0.9866 -0.9866 -0.6397 -0.6397 -0.5890 -0.5890 -0.5083 -0.5083 -0.5035 -0.5035 3.5856 3.5856 3.5909 3.5909 4.4099 4.4099 4.4314 4.4314 4.9105 4.9105 4.9177 4.9177 5.1598 5.1598 5.1666 5.1666 5.5772 5.5772 5.5868 5.5868 6.1995 6.1995 6.2073 6.2073 6.3829 6.3829 6.3927 6.3927 6.5672 6.5672 6.5958 6.5958 6.7810 6.7810 6.7829 6.7829 7.5501 7.5501 7.5657 7.5657 8.7884 8.7884 8.7960 8.7960 9.5534 9.5534 9.5578 9.5578 10.6254 10.6254 10.6274 10.6274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1207 0.0000 ( 23957 PWs) bands (ev): -14.0512 -14.0512 -13.8596 -13.8596 -13.4388 -13.4388 -13.4136 -13.4136 -3.8991 -3.8991 -3.5071 -3.5071 -3.0787 -3.0787 -2.9986 -2.9986 -2.6075 -2.6075 -2.1732 -2.1732 -1.8056 -1.8056 -1.7312 -1.7312 -1.6496 -1.6496 -1.2743 -1.2743 -1.2109 -1.2109 -0.8743 -0.8743 -0.8193 -0.8193 -0.7081 -0.7081 -0.5491 -0.5491 -0.2372 -0.2372 3.2606 3.2606 3.8678 3.8678 4.0785 4.0785 4.1327 4.1327 4.9382 4.9382 4.9656 4.9656 5.0559 5.0559 5.4748 5.4748 5.5345 5.5345 5.8531 5.8531 5.9832 5.9832 6.0526 6.0526 6.1007 6.1007 6.1758 6.1758 6.4409 6.4409 6.4770 6.4770 6.6029 6.6029 7.3307 7.3307 7.5150 7.5150 7.9972 7.9972 9.0067 9.0067 9.2817 9.2817 9.3860 9.3860 9.6903 9.6903 9.8438 9.8438 10.6066 10.6066 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 0.1310 0.1310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1207 0.3371 ( 23945 PWs) bands (ev): -14.0213 -14.0213 -13.8852 -13.8852 -13.4356 -13.4356 -13.4172 -13.4172 -3.9812 -3.9812 -3.7462 -3.7462 -3.0141 -3.0141 -2.9473 -2.9473 -2.4879 -2.4879 -2.1212 -2.1212 -1.8520 -1.8520 -1.7127 -1.7127 -1.5222 -1.5222 -1.3789 -1.3789 -1.0849 -1.0849 -0.9980 -0.9980 -0.8174 -0.8174 -0.6584 -0.6584 -0.5240 -0.5240 -0.3229 -0.3229 3.4179 3.4179 3.6770 3.6770 4.1650 4.1650 4.3315 4.3315 5.0248 5.0248 5.0486 5.0486 5.1073 5.1073 5.1523 5.1523 5.7469 5.7469 5.8509 5.8509 6.0004 6.0004 6.0878 6.0878 6.1761 6.1761 6.3393 6.3393 6.4747 6.4747 6.5215 6.5215 6.7359 6.7359 7.0051 7.0051 7.6461 7.6461 7.8313 7.8313 9.1702 9.1702 9.3197 9.3197 9.3391 9.3391 9.6754 9.6754 10.0836 10.0836 10.4112 10.4114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1207-0.6743 ( 23936 PWs) bands (ev): -13.9512 -13.9512 -13.9512 -13.9512 -13.4265 -13.4265 -13.4265 -13.4265 -3.9893 -3.9893 -3.9893 -3.9893 -2.9353 -2.9353 -2.9353 -2.9353 -2.2634 -2.2634 -2.2634 -2.2634 -1.7850 -1.7850 -1.7850 -1.7850 -1.3997 -1.3997 -1.3997 -1.3997 -1.0847 -1.0847 -1.0847 -1.0847 -0.7278 -0.7278 -0.7278 -0.7278 -0.4152 -0.4152 -0.4152 -0.4152 3.5798 3.5798 3.5798 3.5798 4.3803 4.3803 4.3803 4.3803 4.9563 4.9563 4.9563 4.9563 5.1316 5.1316 5.1316 5.1316 5.8007 5.8007 5.8007 5.8007 6.1716 6.1716 6.1716 6.1716 6.3701 6.3701 6.3701 6.3701 6.5656 6.5656 6.5656 6.5656 6.8167 6.8167 6.8167 6.8167 7.7446 7.7446 7.7446 7.7446 9.1859 9.1859 9.1859 9.1859 9.4811 9.4811 9.4811 9.4811 10.3449 10.3449 10.3449 10.3449 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3970 0.0000 ( 23908 PWs) bands (ev): -14.0391 -14.0391 -13.8439 -13.8439 -13.4433 -13.4433 -13.4424 -13.4424 -3.9902 -3.9902 -3.4445 -3.4445 -3.0306 -3.0306 -2.8212 -2.8212 -2.4882 -2.4882 -2.3057 -2.3057 -1.8950 -1.8950 -1.7693 -1.7693 -1.6768 -1.6768 -1.2915 -1.2915 -1.1712 -1.1712 -0.9155 -0.9155 -0.8213 -0.8213 -0.7844 -0.7844 -0.5203 -0.5203 -0.3622 -0.3622 3.3998 3.3998 3.8732 3.8732 4.3127 4.3127 4.4751 4.4751 4.9556 4.9556 5.0567 5.0567 5.0856 5.0856 5.3205 5.3205 5.8328 5.8328 6.0074 6.0074 6.0464 6.0464 6.0615 6.0615 6.1538 6.1538 6.1724 6.1724 6.4644 6.4644 6.5574 6.5574 6.6459 6.6459 7.2454 7.2454 7.3146 7.3146 7.5510 7.5510 7.6647 7.6647 8.8110 8.8110 9.4799 9.4799 9.6656 9.6656 10.0093 10.0093 10.2498 10.2498 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 0.9875 0.9875 0.3286 0.3286 0.0000 0.0000 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 =-0.5000-0.3970 0.3371 ( 23928 PWs) bands (ev): -14.0091 -14.0091 -13.8706 -13.8706 -13.4431 -13.4431 -13.4419 -13.4419 -3.9730 -3.9730 -3.6193 -3.6193 -3.1126 -3.1126 -2.8978 -2.8978 -2.5586 -2.5586 -2.2524 -2.2524 -1.9087 -1.9087 -1.8434 -1.8434 -1.4402 -1.4402 -1.2206 -1.2206 -1.0976 -1.0976 -0.8826 -0.8826 -0.7783 -0.7783 -0.7140 -0.7140 -0.4934 -0.4934 -0.3656 -0.3656 3.5556 3.5556 3.8404 3.8404 4.3211 4.3211 4.3620 4.3620 4.9394 4.9394 5.0347 5.0347 5.1689 5.1689 5.2185 5.2185 5.7042 5.7042 5.7384 5.7384 5.9906 5.9906 6.1515 6.1515 6.2453 6.2453 6.4301 6.4301 6.4960 6.4960 6.5704 6.5704 6.7214 6.7214 7.0296 7.0296 7.3317 7.3317 7.8190 7.8190 7.8566 7.8566 8.7141 8.7141 9.3371 9.3371 9.9586 9.9586 10.1261 10.1261 10.1799 10.1799 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 0.1225 0.1225 0.0000 0.0000 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 =-0.5000-0.3970-0.6743 ( 23924 PWs) bands (ev): -13.9382 -13.9382 -13.9382 -13.9382 -13.4420 -13.4420 -13.4420 -13.4420 -3.8663 -3.8663 -3.8663 -3.8663 -3.1010 -3.1010 -3.1010 -3.1010 -2.4000 -2.4000 -2.4000 -2.4000 -1.8814 -1.8814 -1.8814 -1.8814 -1.2034 -1.2034 -1.2034 -1.2034 -0.9913 -0.9913 -0.9913 -0.9913 -0.6620 -0.6620 -0.6620 -0.6620 -0.4138 -0.4138 -0.4138 -0.4138 3.7645 3.7645 3.7645 3.7645 4.4467 4.4467 4.4467 4.4467 4.8760 4.8760 4.8760 4.8760 5.1575 5.1575 5.1575 5.1575 5.4796 5.4796 5.4796 5.4796 6.2977 6.2977 6.2977 6.2977 6.3638 6.3638 6.3638 6.3638 6.5528 6.5528 6.5528 6.5528 6.7461 6.7461 6.7461 6.7461 7.5043 7.5043 7.5043 7.5043 8.5955 8.5955 8.5955 8.5955 9.5482 9.5482 9.5482 9.5482 10.2507 10.2507 10.2507 10.2507 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0777 0.0000 ( 23905 PWs) bands (ev): -14.0399 -14.0399 -13.8594 -13.8594 -13.4402 -13.4402 -13.4265 -13.4265 -4.0051 -4.0051 -3.4359 -3.4359 -3.0425 -3.0425 -2.8439 -2.8439 -2.6464 -2.6464 -2.2205 -2.2205 -1.8306 -1.8306 -1.7146 -1.7146 -1.6790 -1.6790 -1.3468 -1.3468 -1.0806 -1.0806 -0.9024 -0.9024 -0.8052 -0.8052 -0.7128 -0.7128 -0.6483 -0.6483 -0.2443 -0.2443 3.3052 3.3052 3.9478 3.9478 4.0697 4.0697 4.2537 4.2537 4.9207 4.9207 4.9930 4.9930 5.0167 5.0167 5.4734 5.4734 5.7188 5.7188 5.8093 5.8093 5.9094 5.9094 6.0583 6.0583 6.0976 6.0976 6.1332 6.1332 6.4637 6.4637 6.5046 6.5046 6.6206 6.6206 7.2843 7.2843 7.6107 7.6107 7.7232 7.7232 8.2790 8.2790 8.8717 8.8717 9.6965 9.6965 9.7715 9.7715 10.0939 10.0939 10.7083 10.7084 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 0.8199 0.8199 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0777 0.3371 ( 23917 PWs) bands (ev): -14.0113 -14.0113 -13.8828 -13.8828 -13.4393 -13.4393 -13.4287 -13.4287 -4.0297 -4.0297 -3.6822 -3.6822 -3.0251 -3.0251 -2.8805 -2.8805 -2.5645 -2.5645 -2.1886 -2.1886 -1.8561 -1.8561 -1.7547 -1.7547 -1.5076 -1.5076 -1.2921 -1.2921 -1.1025 -1.1025 -0.8765 -0.8765 -0.7662 -0.7662 -0.6770 -0.6770 -0.5853 -0.5853 -0.3289 -0.3289 3.4445 3.4445 3.6893 3.6893 4.2429 4.2429 4.3235 4.3235 4.9848 4.9848 5.0890 5.0890 5.1161 5.1161 5.1609 5.1609 5.6505 5.6505 5.7512 5.7512 6.0260 6.0260 6.0967 6.0967 6.1807 6.1807 6.3658 6.3658 6.4888 6.4888 6.5363 6.5363 6.7236 6.7236 7.0233 7.0233 7.4720 7.4720 7.8201 7.8201 8.3518 8.3518 8.8783 8.8783 9.4926 9.4926 9.9035 9.9035 10.3661 10.3662 10.6242 10.6242 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0777-0.6743 ( 23952 PWs) bands (ev): -13.9445 -13.9445 -13.9445 -13.9445 -13.4345 -13.4345 -13.4345 -13.4345 -3.9706 -3.9706 -3.9637 -3.9637 -2.9872 -2.9872 -2.9283 -2.9283 -2.3884 -2.3884 -2.3084 -2.3084 -1.8781 -1.8781 -1.8103 -1.8103 -1.3895 -1.3895 -1.2350 -1.2350 -0.9878 -0.9878 -0.9866 -0.9866 -0.6397 -0.6397 -0.5890 -0.5890 -0.5083 -0.5083 -0.5035 -0.5035 3.5856 3.5856 3.5909 3.5909 4.4099 4.4099 4.4314 4.4314 4.9105 4.9105 4.9177 4.9177 5.1598 5.1598 5.1666 5.1666 5.5772 5.5772 5.5868 5.5868 6.1995 6.1995 6.2073 6.2073 6.3829 6.3829 6.3927 6.3927 6.5672 6.5672 6.5958 6.5958 6.7810 6.7810 6.7829 6.7829 7.5501 7.5501 7.5657 7.5657 8.7884 8.7884 8.7960 8.7960 9.5534 9.5534 9.5578 9.5578 10.6254 10.6255 10.6275 10.6275 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0354 0.0000 ( 23932 PWs) bands (ev): -14.0402 -14.0402 -13.8746 -13.8746 -13.4326 -13.4326 -13.4157 -13.4157 -3.9786 -3.9786 -3.4475 -3.4475 -3.1156 -3.1156 -3.0423 -3.0423 -2.5201 -2.5201 -2.2101 -2.2101 -1.7524 -1.7524 -1.6919 -1.6919 -1.5456 -1.5456 -1.3269 -1.3269 -1.1920 -1.1920 -0.8873 -0.8873 -0.7867 -0.7867 -0.7481 -0.7481 -0.4987 -0.4987 -0.2940 -0.2940 3.1683 3.1683 3.8627 3.8627 4.0503 4.0503 4.0688 4.0688 4.7420 4.7420 4.9960 4.9960 5.0208 5.0208 5.3932 5.3932 5.6109 5.6109 5.8680 5.8680 5.9114 5.9114 6.0068 6.0068 6.0884 6.0884 6.1342 6.1342 6.4614 6.4614 6.4857 6.4857 6.6124 6.6124 7.2998 7.2998 7.7635 7.7635 7.9885 7.9885 9.1478 9.1478 9.1734 9.1735 9.8652 9.8652 9.9168 9.9168 9.9554 9.9554 10.3409 10.3416 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 0.5922 0.5922 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0354 0.3371 ( 23964 PWs) bands (ev): -14.0130 -14.0130 -13.8949 -13.8949 -13.4322 -13.4322 -13.4192 -13.4192 -4.0489 -4.0489 -3.7333 -3.7333 -3.0427 -3.0427 -2.9777 -2.9777 -2.4243 -2.4243 -2.1123 -2.1123 -1.7757 -1.7757 -1.6167 -1.6167 -1.5438 -1.5438 -1.2783 -1.2783 -1.1210 -1.1210 -0.9678 -0.9678 -0.8101 -0.8101 -0.6391 -0.6391 -0.5357 -0.5357 -0.4675 -0.4675 3.3302 3.3302 3.5029 3.5029 4.1270 4.1270 4.3654 4.3654 5.0221 5.0221 5.0374 5.0374 5.1295 5.1295 5.1666 5.1666 5.6810 5.6810 5.7703 5.7703 5.9898 5.9898 6.0721 6.0721 6.1659 6.1659 6.3153 6.3153 6.4727 6.4727 6.5148 6.5148 6.7342 6.7342 7.0385 7.0385 7.7033 7.7033 7.8402 7.8402 9.0978 9.0978 9.2923 9.2923 9.3573 9.3573 9.6554 9.6554 10.4743 10.4743 10.5092 10.5092 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0354-0.6743 ( 23920 PWs) bands (ev): -13.9506 -13.9506 -13.9506 -13.9506 -13.4272 -13.4272 -13.4272 -13.4272 -4.0294 -4.0294 -4.0294 -4.0294 -2.9347 -2.9347 -2.9347 -2.9347 -2.2387 -2.2387 -2.2387 -2.2387 -1.7488 -1.7488 -1.7488 -1.7488 -1.3334 -1.3334 -1.3334 -1.3334 -0.9944 -0.9944 -0.9944 -0.9944 -0.7318 -0.7318 -0.7318 -0.7318 -0.5528 -0.5528 -0.5528 -0.5528 3.3945 3.3945 3.3945 3.3945 4.4321 4.4321 4.4321 4.4321 4.9475 4.9475 4.9475 4.9475 5.1765 5.1765 5.1765 5.1765 5.7108 5.7108 5.7108 5.7108 6.1352 6.1352 6.1352 6.1352 6.3971 6.3971 6.3971 6.3971 6.6070 6.6070 6.6070 6.6070 6.8054 6.8054 6.8054 6.8054 7.6874 7.6874 7.6874 7.6874 9.0817 9.0817 9.0817 9.0817 9.4598 9.4598 9.4598 9.4598 10.7823 10.7823 10.7824 10.7824 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 0.0000 0.0000 0.0000 0.0000 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 7.3049 ev ! total energy = -415.18514759 Ry Harris-Foulkes estimate = -415.18514759 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.15921821 Ry hartree contribution = 113.57461745 Ry xc contribution = -125.92151901 Ry ewald contribution = -272.67862260 Ry smearing contrib. (-TS) = -0.00040522 Ry convergence has been achieved in 17 iterations Writing output data file Cs2NiP2.save init_run : 7.14s CPU 7.33s WALL ( 1 calls) electrons : 338.46s CPU 340.82s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 5.99s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 289.98s CPU 291.86s WALL ( 17 calls) sum_band : 40.18s CPU 40.61s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.12s WALL ( 18 calls) newd : 8.46s CPU 8.49s WALL ( 18 calls) mix_rho : 0.11s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.55s CPU 1.63s WALL ( 1050 calls) cegterg : 258.07s CPU 259.72s WALL ( 510 calls) Called by sum_band: sum_band:bec : 3.78s CPU 3.77s WALL ( 510 calls) addusdens : 1.30s CPU 1.30s WALL ( 17 calls) Called by *egterg: h_psi : 182.31s CPU 183.84s WALL ( 2197 calls) s_psi : 13.43s CPU 13.42s WALL ( 2197 calls) g_psi : 0.33s CPU 0.33s WALL ( 1657 calls) cdiaghg : 36.20s CPU 36.35s WALL ( 2167 calls) cegterg:over : 10.41s CPU 10.49s WALL ( 1657 calls) cegterg:upda : 8.78s CPU 8.81s WALL ( 1657 calls) cegterg:last : 4.17s CPU 4.16s WALL ( 560 calls) cdiaghg:chol : 1.69s CPU 1.67s WALL ( 2167 calls) cdiaghg:inve : 1.16s CPU 1.10s WALL ( 2167 calls) cdiaghg:para : 2.22s CPU 2.27s WALL ( 4334 calls) Called by h_psi: h_psi:vloc : 141.56s CPU 142.98s WALL ( 2197 calls) h_psi:vnl : 40.30s CPU 40.37s WALL ( 2197 calls) add_vuspsi : 22.82s CPU 22.82s WALL ( 2197 calls) General routines calbec : 23.97s CPU 24.05s WALL ( 2707 calls) fft : 0.22s CPU 0.19s WALL ( 338 calls) fftw : 161.48s CPU 163.14s WALL ( 584636 calls) Parallel routines fft_scatter : 78.33s CPU 79.14s WALL ( 584974 calls) PWSCF : 5m58.15s CPU 6m 3.38s WALL This run was terminated on: 12:50:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=