Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:38:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 24 7 1339 660 107 Max 40 25 8 1346 677 112 Sum 1265 797 239 42923 21397 3513 bravais-lattice index = 14 lattice parameter (alat) = 5.7920 a.u. unit-cell volume = 449.8940 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.792010 celldm(2)= 1.487765 celldm(3)= 1.556281 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 1.487765 0.000000 ) a(3) = ( 0.000000 0.000000 1.556281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.672149 -0.000000 ) b(3) = ( 0.000000 0.000000 0.642558 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /home/autes/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 F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7438825 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7781403 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7438825 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7781403 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7438825 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7781403 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7438825 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7781403 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1285115), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2570231), wk = 0.0100000 k( 4) = ( 0.0000000 0.1344298 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1344298 0.1285115), wk = 0.0200000 k( 6) = ( 0.0000000 0.1344298 0.2570231), wk = 0.0200000 k( 7) = ( 0.0000000 0.2688596 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2688596 0.1285115), wk = 0.0200000 k( 9) = ( 0.0000000 0.2688596 0.2570231), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1285115), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2570231), wk = 0.0200000 k( 13) = ( 0.1250000 0.1344298 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1344298 0.1285115), wk = 0.0400000 k( 15) = ( 0.1250000 0.1344298 0.2570231), wk = 0.0400000 k( 16) = ( 0.1250000 0.2688596 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2688596 0.1285115), wk = 0.0400000 k( 18) = ( 0.1250000 0.2688596 0.2570231), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1285115), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2570231), wk = 0.0200000 k( 22) = ( 0.2500000 0.1344298 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1344298 0.1285115), wk = 0.0400000 k( 24) = ( 0.2500000 0.1344298 0.2570231), wk = 0.0400000 k( 25) = ( 0.2500000 0.2688596 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2688596 0.1285115), wk = 0.0400000 k( 27) = ( 0.2500000 0.2688596 0.2570231), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1285115), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2570231), wk = 0.0200000 k( 31) = ( 0.3750000 0.1344298 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1344298 0.1285115), wk = 0.0400000 k( 33) = ( 0.3750000 0.1344298 0.2570231), wk = 0.0400000 k( 34) = ( 0.3750000 0.2688596 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2688596 0.1285115), wk = 0.0400000 k( 36) = ( 0.3750000 0.2688596 0.2570231), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1285115), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2570231), wk = 0.0100000 k( 40) = ( -0.5000000 0.1344298 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1344298 0.1285115), wk = 0.0200000 k( 42) = ( -0.5000000 0.1344298 0.2570231), wk = 0.0200000 k( 43) = ( -0.5000000 0.2688596 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2688596 0.1285115), wk = 0.0200000 k( 45) = ( -0.5000000 0.2688596 0.2570231), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 42923 G-vectors FFT dimensions: ( 36, 50, 54) Smooth grid: 21397 G-vectors FFT dimensions: ( 27, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 180, 58) NL pseudopotentials 0.17 Mb ( 90, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1341) G-vector shells 0.00 Mb ( 637) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 180, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99950, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.3 secs total energy = -395.94398350 Ry Harris-Foulkes estimate = -396.06149679 Ry estimated scf accuracy < 0.34545665 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 2.1 total cpu time spent up to now is 18.2 secs total energy = -395.96889695 Ry Harris-Foulkes estimate = -395.97886840 Ry estimated scf accuracy < 0.05106282 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 23.3 secs total energy = -395.97331254 Ry Harris-Foulkes estimate = -395.97410465 Ry estimated scf accuracy < 0.01343962 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.2 total cpu time spent up to now is 27.8 secs total energy = -395.97417891 Ry Harris-Foulkes estimate = -395.97401159 Ry estimated scf accuracy < 0.00476803 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 1.7 total cpu time spent up to now is 32.1 secs total energy = -395.97435002 Ry Harris-Foulkes estimate = -395.97434381 Ry estimated scf accuracy < 0.00003322 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 4.6 total cpu time spent up to now is 38.9 secs total energy = -395.97436504 Ry Harris-Foulkes estimate = -395.97436341 Ry estimated scf accuracy < 0.00000831 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.1 secs total energy = -395.97436621 Ry Harris-Foulkes estimate = -395.97436658 Ry estimated scf accuracy < 0.00000185 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.1 secs total energy = -395.97436691 Ry Harris-Foulkes estimate = -395.97436670 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 2.8 total cpu time spent up to now is 54.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2683 PWs) bands (ev): -18.3648 -18.3648 -17.6314 -17.6314 -17.5914 -17.5914 -17.5553 -17.5553 -2.1401 -2.1401 -0.7566 -0.7566 -0.3259 -0.3259 0.0983 0.0983 0.2432 0.2432 0.2931 0.2931 0.3285 0.3285 0.5032 0.5032 1.6126 1.6126 1.9838 1.9838 2.0834 2.0834 2.3322 2.3322 4.6197 4.6197 4.7410 4.7410 4.8313 4.8313 4.8713 4.8713 4.9150 4.9150 5.3844 5.3844 5.6849 5.6849 6.4094 6.4094 6.4650 6.4650 7.0228 7.0228 8.8404 8.8404 14.5533 14.5533 14.7096 14.7096 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 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 0.1285 ( 2706 PWs) bands (ev): -18.3062 -18.3062 -17.7385 -17.7385 -17.5804 -17.5804 -17.5258 -17.5258 -1.9518 -1.9518 -0.7710 -0.7710 -0.2121 -0.2121 0.1280 0.1280 0.2055 0.2055 0.2401 0.2401 0.2651 0.2651 0.6144 0.6144 1.4880 1.4880 1.6347 1.6347 1.9957 1.9957 2.2388 2.2388 4.7292 4.7292 4.7801 4.7801 4.8888 4.8888 4.9285 4.9285 4.9973 4.9973 5.5017 5.5017 5.6156 5.6156 6.3705 6.3705 6.4179 6.4179 6.8708 6.8708 9.3429 9.3429 13.6332 13.6332 14.9196 14.9196 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 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 0.2570 ( 2702 PWs) bands (ev): -18.1474 -18.1474 -17.9363 -17.9363 -17.5531 -17.5531 -17.5267 -17.5267 -1.4716 -1.4716 -0.9701 -0.9701 -0.0268 -0.0268 0.0272 0.0272 0.2332 0.2332 0.2384 0.2384 0.3380 0.3380 0.8708 0.8708 0.9258 0.9258 1.1980 1.1980 1.9219 1.9219 2.0382 2.0382 4.8404 4.8404 4.8479 4.8479 4.9871 4.9871 5.0107 5.0107 5.1935 5.1935 5.4212 5.4212 5.9183 5.9183 6.3059 6.3059 6.3309 6.3309 6.4563 6.4563 10.5814 10.5814 12.1119 12.1119 15.8145 15.8145 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 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 = 0.0000 0.1344-0.0000 ( 2679 PWs) bands (ev): -18.3001 -18.3001 -17.6960 -17.6960 -17.6190 -17.6190 -17.5365 -17.5365 -1.9687 -1.9687 -0.8139 -0.8139 -0.2376 -0.2376 0.0506 0.0506 0.2251 0.2251 0.2792 0.2792 0.3623 0.3623 0.6135 0.6135 1.4908 1.4908 1.6868 1.6868 1.9243 1.9243 2.2788 2.2788 4.7277 4.7277 4.7853 4.7853 4.8884 4.8884 4.9258 4.9258 5.0020 5.0020 5.4901 5.4901 5.6459 5.6459 6.3686 6.3686 6.4193 6.4193 6.8824 6.8824 9.3687 9.3687 13.6915 13.6915 14.8845 14.8845 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 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 0.1344 0.1285 ( 2691 PWs) bands (ev): -18.2466 -18.2466 -17.7514 -17.7514 -17.6277 -17.6277 -17.5323 -17.5323 -1.8426 -1.8426 -0.8732 -0.8732 -0.1397 -0.1397 0.0223 0.0223 0.2238 0.2238 0.2609 0.2609 0.4381 0.4381 0.7014 0.7014 1.4012 1.4012 1.4928 1.4928 1.8476 1.8476 2.1743 2.1743 4.6825 4.6825 4.8315 4.8315 4.8811 4.8811 4.9882 4.9882 5.0790 5.0790 5.5248 5.5248 5.6307 5.6307 6.3159 6.3159 6.4376 6.4376 6.7237 6.7237 9.8420 9.8420 13.6495 13.6495 14.3006 14.3006 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 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 = 0.0000 0.1344 0.2570 ( 2701 PWs) bands (ev): -18.1027 -18.1027 -17.9149 -17.9149 -17.5964 -17.5964 -17.5545 -17.5545 -1.5202 -1.5202 -1.1360 -1.1360 0.0739 0.0739 0.0966 0.0966 0.2249 0.2249 0.2366 0.2366 0.6059 0.6059 0.9153 0.9153 1.0081 1.0081 1.1821 1.1821 1.7770 1.7770 1.9313 1.9313 4.7484 4.7484 4.8344 4.8344 4.9233 4.9233 5.0026 5.0026 5.2363 5.2363 5.4173 5.4173 5.8751 5.8751 6.3067 6.3067 6.3208 6.3208 6.4074 6.4074 10.9918 10.9918 12.3978 12.3978 14.9269 14.9269 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 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 = 0.0000 0.2689-0.0000 ( 2680 PWs) bands (ev): -18.1259 -18.1259 -17.8987 -17.8987 -17.5879 -17.5879 -17.5532 -17.5532 -1.5445 -1.5445 -1.0867 -1.0867 0.0266 0.0266 0.0667 0.0667 0.2224 0.2224 0.2479 0.2479 0.4119 0.4119 0.8737 0.8737 0.9109 0.9109 1.2031 1.2031 1.9279 1.9279 2.1081 2.1081 4.8493 4.8493 4.8541 4.8541 4.9834 4.9834 5.0091 5.0091 5.1975 5.1975 5.4149 5.4149 5.9665 5.9665 6.3049 6.3049 6.3317 6.3317 6.4901 6.4901 10.6487 10.6487 12.2042 12.2042 15.3372 15.3372 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 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 = 0.0000 0.2689 0.1285 ( 2698 PWs) bands (ev): -18.0877 -18.0877 -17.8873 -17.8873 -17.6232 -17.6232 -17.5717 -17.5717 -1.5606 -1.5606 -1.1939 -1.1939 0.0702 0.0702 0.1453 0.1453 0.2205 0.2205 0.2397 0.2397 0.6139 0.6139 0.9178 0.9178 1.0345 1.0345 1.1858 1.1858 1.7699 1.7699 1.9812 1.9812 4.7513 4.7513 4.8379 4.8379 4.9220 4.9220 5.0010 5.0010 5.2382 5.2382 5.4143 5.4143 5.9040 5.9040 6.3193 6.3193 6.3262 6.3262 6.4096 6.4096 11.0442 11.0442 12.5023 12.5023 14.6160 14.6160 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 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 = 0.0000 0.2689 0.2570 ( 2701 PWs) bands (ev): -17.9912 -17.9912 -17.8988 -17.8988 -17.6622 -17.6622 -17.6245 -17.6245 -1.5373 -1.5373 -1.4005 -1.4005 0.2178 0.2178 0.2232 0.2232 0.2289 0.2289 0.2812 0.2812 0.9824 0.9824 1.0196 1.0196 1.1229 1.1229 1.2397 1.2397 1.4661 1.4661 1.6854 1.6854 4.6642 4.6642 4.7327 4.7327 4.8753 4.8753 4.9222 4.9222 5.3215 5.3215 5.3878 5.3878 5.8919 5.8919 6.0578 6.0578 6.3968 6.3968 6.4405 6.4405 11.9896 11.9896 12.8892 12.8892 13.8587 13.8587 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2695 PWs) bands (ev): -18.3119 -18.3119 -17.6233 -17.6233 -17.5864 -17.5864 -17.5603 -17.5603 -2.0213 -2.0213 -0.7279 -0.7279 -0.2154 -0.2154 -0.0837 -0.0837 0.0521 0.0521 0.2838 0.2838 0.4899 0.4899 0.5173 0.5173 1.2494 1.2494 1.8740 1.8740 1.9652 1.9652 2.2690 2.2690 4.6657 4.6657 4.8197 4.8197 4.8579 4.8579 4.9120 4.9120 4.9471 4.9471 5.4787 5.4787 5.6514 5.6514 6.3061 6.3061 6.3639 6.3639 6.9338 6.9338 9.3236 9.3236 15.0012 15.0012 15.1356 15.1356 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 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 = 0.1250-0.0000 0.1285 ( 2696 PWs) bands (ev): -18.2563 -18.2563 -17.7237 -17.7237 -17.5769 -17.5769 -17.5317 -17.5317 -1.8433 -1.8433 -0.7314 -0.7314 -0.2217 -0.2217 0.0182 0.0182 0.0858 0.0858 0.2170 0.2170 0.3925 0.3925 0.5934 0.5934 1.0380 1.0380 1.7158 1.7158 1.9130 1.9130 2.1954 2.1954 4.7614 4.7614 4.8515 4.8515 4.8849 4.8849 4.9548 4.9548 5.0307 5.0307 5.5501 5.5501 5.6268 5.6268 6.2363 6.2363 6.3066 6.3066 6.8524 6.8524 9.7807 9.7807 13.9558 13.9558 15.3437 15.3437 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 0.0243 0.0243 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2570 ( 2698 PWs) bands (ev): -18.1063 -18.1063 -17.9081 -17.9081 -17.5537 -17.5537 -17.5314 -17.5314 -1.3834 -1.3834 -0.9008 -0.9008 -0.1640 -0.1640 -0.0816 -0.0816 0.1795 0.1795 0.2174 0.2174 0.3720 0.3720 0.6580 0.6580 0.8217 0.8217 1.2790 1.2790 1.9082 1.9082 2.0374 2.0374 4.8756 4.8756 4.9035 4.9035 4.9878 4.9878 5.0121 5.0121 5.2033 5.2033 5.4057 5.4057 5.9022 5.9022 6.0873 6.0873 6.2893 6.2893 6.5660 6.5660 10.9452 10.9452 12.4338 12.4338 16.1818 16.1818 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 0.9993 0.9993 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1344-0.0000 ( 2691 PWs) bands (ev): -18.2505 -18.2505 -17.6835 -17.6835 -17.6128 -17.6128 -17.5424 -17.5424 -1.8597 -1.8597 -0.7753 -0.7753 -0.2233 -0.2233 -0.0936 -0.0936 0.2029 0.2029 0.2504 0.2504 0.4174 0.4174 0.5861 0.5861 1.0259 1.0259 1.7716 1.7716 1.8603 1.8603 2.2256 2.2256 4.7581 4.7581 4.8612 4.8612 4.8855 4.8855 4.9374 4.9374 5.0424 5.0424 5.5237 5.5237 5.6697 5.6697 6.2237 6.2237 6.3185 6.3185 6.8585 6.8585 9.8095 9.8095 14.0425 14.0425 15.3029 15.3029 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 0.0589 0.0589 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1344 0.1285 ( 2692 PWs) bands (ev): -18.2000 -18.2000 -17.7359 -17.7359 -17.6209 -17.6209 -17.5378 -17.5378 -1.7496 -1.7496 -0.8264 -0.8264 -0.2303 -0.2303 -0.0727 -0.0727 0.1830 0.1830 0.3021 0.3021 0.5266 0.5266 0.5680 0.5680 0.9605 0.9605 1.6711 1.6711 1.7862 1.7862 2.1324 2.1324 4.7341 4.7341 4.8458 4.8458 4.9211 4.9211 5.0126 5.0126 5.0992 5.0992 5.5085 5.5085 5.6990 5.6990 6.1464 6.1464 6.3387 6.3387 6.7502 6.7502 10.2385 10.2385 13.9379 13.9379 14.6631 14.6631 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 0.9484 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1344 0.2570 ( 2695 PWs) bands (ev): -18.0645 -18.0645 -17.8884 -17.8884 -17.5935 -17.5935 -17.5568 -17.5568 -1.4569 -1.4569 -1.0870 -1.0870 -0.1692 -0.1692 -0.0808 -0.0808 0.2425 0.2425 0.3936 0.3936 0.6083 0.6083 0.7055 0.7055 0.8731 0.8731 1.2784 1.2784 1.7745 1.7745 1.9309 1.9309 4.8042 4.8042 4.8713 4.8713 4.9436 4.9436 5.0167 5.0167 5.2289 5.2289 5.3918 5.3918 5.9110 5.9110 6.1023 6.1023 6.3089 6.3089 6.4695 6.4695 11.3172 11.3172 12.6854 12.6854 15.2144 15.2144 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 0.9979 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2689-0.0000 ( 2692 PWs) bands (ev): -18.0858 -18.0858 -17.8722 -17.8722 -17.5864 -17.5864 -17.5568 -17.5568 -1.4544 -1.4544 -1.0200 -1.0200 -0.1160 -0.1160 -0.0504 -0.0504 0.1928 0.1928 0.2796 0.2796 0.4099 0.4099 0.5836 0.5836 0.8195 0.8195 1.3212 1.3212 1.9272 1.9272 2.0933 2.0933 4.8673 4.8673 4.9004 4.9004 4.9967 4.9967 5.0163 5.0163 5.2080 5.2080 5.3967 5.3967 5.9297 5.9297 6.0795 6.0795 6.3118 6.3118 6.5927 6.5927 11.0192 11.0192 12.5373 12.5373 15.7117 15.7118 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 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2689 0.1285 ( 2688 PWs) bands (ev): -18.0502 -18.0502 -17.8622 -17.8622 -17.6188 -17.6188 -17.5732 -17.5732 -1.4945 -1.4945 -1.1429 -1.1429 -0.1705 -0.1705 -0.0635 -0.0635 0.2729 0.2729 0.4244 0.4244 0.5651 0.5651 0.7311 0.7311 0.8476 0.8476 1.3188 1.3188 1.7841 1.7841 1.9676 1.9676 4.8021 4.8021 4.8695 4.8695 4.9433 4.9433 5.0213 5.0213 5.2300 5.2300 5.3882 5.3882 5.9283 5.9283 6.0993 6.0993 6.3200 6.3200 6.4852 6.4852 11.3728 11.3728 12.7930 12.7930 14.9134 14.9134 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 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2689 0.2570 ( 2693 PWs) bands (ev): -17.9603 -17.9603 -17.8740 -17.8740 -17.6545 -17.6545 -17.6207 -17.6207 -1.5002 -1.5002 -1.3682 -1.3682 -0.1914 -0.1914 -0.1446 -0.1446 0.5363 0.5363 0.6370 0.6370 0.7777 0.7777 0.8926 0.8926 1.0050 1.0050 1.3186 1.3186 1.4937 1.4937 1.6810 1.6810 4.7311 4.7311 4.7962 4.7962 4.9080 4.9080 4.9485 4.9485 5.2900 5.2900 5.3511 5.3511 5.9643 5.9643 6.0798 6.0798 6.3301 6.3301 6.3512 6.3512 12.2457 12.2457 13.0974 13.0974 14.1498 14.1498 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2679 PWs) bands (ev): -18.1688 -18.1688 -17.6032 -17.6032 -17.5867 -17.5867 -17.5748 -17.5748 -1.7005 -1.7005 -0.6764 -0.6764 -0.2266 -0.2266 -0.1766 -0.1766 -0.0713 -0.0713 0.1123 0.1123 0.4886 0.4886 0.5892 0.5892 0.6486 0.6486 1.6412 1.6412 1.6875 1.6875 2.0554 2.0554 4.7754 4.7754 4.8639 4.8639 5.0005 5.0005 5.0243 5.0243 5.0599 5.0599 5.4992 5.4992 5.7289 5.7289 6.1161 6.1161 6.1756 6.1756 6.6668 6.6668 10.5527 10.5527 15.7462 15.7462 16.1239 16.1239 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 0.9941 0.9941 0.6828 0.6828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1285 ( 2680 PWs) bands (ev): -18.1222 -18.1222 -17.6891 -17.6891 -17.5705 -17.5705 -17.5556 -17.5556 -1.5607 -1.5607 -0.6523 -0.6523 -0.3897 -0.3897 -0.0994 -0.0994 -0.0678 -0.0678 0.1296 0.1296 0.2942 0.2942 0.6165 0.6165 0.6562 0.6562 1.6122 1.6122 1.7071 1.7071 2.0359 2.0359 4.7898 4.7898 4.8733 4.8733 5.0087 5.0087 5.0411 5.0411 5.1190 5.1190 5.4735 5.4735 5.7663 5.7663 5.9744 5.9744 6.1727 6.1727 6.7556 6.7556 10.9029 10.9029 14.7073 14.7073 16.4195 16.4195 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 0.7263 0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2570 ( 2707 PWs) bands (ev): -17.9976 -17.9976 -17.8356 -17.8356 -17.5598 -17.5598 -17.5507 -17.5507 -1.1798 -1.1798 -0.7366 -0.7366 -0.4707 -0.4707 -0.3774 -0.3774 -0.0232 -0.0232 0.0169 0.0169 0.3651 0.3651 0.4536 0.4536 0.9372 0.9372 1.3765 1.3765 1.8121 1.8121 1.9494 1.9494 4.8254 4.8254 4.9068 4.9068 5.0402 5.0402 5.0779 5.0779 5.2395 5.2395 5.3896 5.3896 5.7390 5.7390 5.7702 5.7702 6.4043 6.4043 6.6882 6.6882 11.8764 11.8764 13.2420 13.2420 16.9768 16.9768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1344-0.0000 ( 2681 PWs) bands (ev): -18.1172 -18.1172 -17.6556 -17.6556 -17.5984 -17.5984 -17.5663 -17.5663 -1.5726 -1.5726 -0.6961 -0.6961 -0.2968 -0.2968 -0.2256 -0.2256 -0.1081 -0.1081 0.2258 0.2258 0.3802 0.3802 0.5796 0.5796 0.5912 0.5912 1.6332 1.6332 1.7032 1.7032 2.0788 2.0788 4.7939 4.7939 4.8861 4.8861 4.9844 4.9844 5.0310 5.0310 5.1412 5.1412 5.4568 5.4568 5.7913 5.7913 5.9490 5.9490 6.1979 6.1979 6.7532 6.7532 10.9328 10.9328 14.8496 14.8496 16.2276 16.2276 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 0.2950 0.2950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1344 0.1285 ( 2684 PWs) bands (ev): -18.0754 -18.0754 -17.7004 -17.7004 -17.6045 -17.6045 -17.5599 -17.5599 -1.5206 -1.5206 -0.7396 -0.7396 -0.3598 -0.3598 -0.2388 -0.2388 -0.1529 -0.1529 0.1827 0.1827 0.5121 0.5121 0.5921 0.5921 0.6667 0.6667 1.6100 1.6100 1.6720 1.6720 2.0414 2.0414 4.7811 4.7811 4.8847 4.8847 5.0055 5.0055 5.0773 5.0773 5.1589 5.1589 5.4321 5.4321 5.7251 5.7251 6.0154 6.0154 6.1546 6.1546 6.7459 6.7459 11.2605 11.2605 14.6098 14.6098 15.5563 15.5563 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 0.9097 0.9097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1344 0.2570 ( 2686 PWs) bands (ev): -17.9641 -17.9641 -17.8217 -17.8217 -17.5894 -17.5894 -17.5691 -17.5691 -1.3323 -1.3323 -1.0132 -1.0132 -0.4252 -0.4252 -0.3737 -0.3737 0.0356 0.0356 0.2178 0.2178 0.5179 0.5179 0.5587 0.5587 0.9731 0.9731 1.3970 1.3970 1.7356 1.7356 1.9121 1.9121 4.8287 4.8287 4.8991 4.8991 5.0059 5.0059 5.0701 5.0701 5.2281 5.2281 5.3533 5.3533 5.7536 5.7536 5.9286 5.9286 6.3214 6.3214 6.6006 6.6006 12.1575 12.1575 13.4070 13.4070 15.8951 15.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2689-0.0000 ( 2673 PWs) bands (ev): -17.9796 -17.9796 -17.8042 -17.8042 -17.5866 -17.5866 -17.5735 -17.5735 -1.2341 -1.2341 -0.8633 -0.8633 -0.3997 -0.3997 -0.2755 -0.2755 -0.0250 -0.0250 0.0081 0.0081 0.3011 0.3011 0.3719 0.3719 0.9780 0.9780 1.4167 1.4167 1.8596 1.8596 2.0141 2.0141 4.8361 4.8361 4.9020 4.9020 5.0391 5.0391 5.0793 5.0793 5.2454 5.2454 5.3603 5.3603 5.7475 5.7475 5.7730 5.7730 6.4326 6.4326 6.7004 6.7004 11.9597 11.9597 13.3657 13.3657 16.4235 16.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2689 0.1285 ( 2686 PWs) bands (ev): -17.9516 -17.9516 -17.7991 -17.7991 -17.6106 -17.6106 -17.5832 -17.5832 -1.3549 -1.3549 -1.0515 -1.0515 -0.4247 -0.4247 -0.3604 -0.3604 0.0581 0.0581 0.2361 0.2361 0.4664 0.4664 0.4979 0.4979 1.0085 1.0085 1.4213 1.4213 1.7775 1.7775 1.9468 1.9468 4.8326 4.8326 4.9060 4.9060 4.9989 4.9989 5.0714 5.0714 5.2292 5.2292 5.3385 5.3385 5.7582 5.7582 5.9231 5.9231 6.3417 6.3417 6.6098 6.6098 12.2171 12.2171 13.5171 13.5171 15.6132 15.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2689 0.2570 ( 2692 PWs) bands (ev): -17.8816 -17.8816 -17.8138 -17.8138 -17.6358 -17.6358 -17.6144 -17.6144 -1.4458 -1.4458 -1.3322 -1.3322 -0.4917 -0.4917 -0.4726 -0.4726 0.3566 0.3566 0.4096 0.4096 0.6197 0.6197 0.6798 0.6798 1.1994 1.1994 1.5063 1.5063 1.5504 1.5504 1.7561 1.7561 4.8532 4.8532 4.8898 4.8898 4.9804 4.9804 5.0231 5.0231 5.2150 5.2150 5.2754 5.2754 5.9291 5.9291 6.1035 6.1035 6.1831 6.1831 6.3859 6.3859 12.9010 12.9010 13.6190 13.6190 14.8690 14.8690 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 0.9977 0.9977 0.5523 0.5523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2667 PWs) bands (ev): -17.9781 -17.9781 -17.6592 -17.6592 -17.5808 -17.5808 -17.5654 -17.5654 -1.2782 -1.2782 -0.6886 -0.6886 -0.5288 -0.5288 -0.2144 -0.2144 -0.1975 -0.1975 -0.0355 -0.0355 0.4049 0.4049 0.5521 0.5521 0.5898 0.5898 1.4807 1.4807 1.4962 1.4962 1.6659 1.6659 4.9243 4.9243 4.9433 4.9433 5.1099 5.1099 5.1411 5.1411 5.1856 5.1856 5.3437 5.3437 5.9029 5.9029 5.9973 5.9973 6.0441 6.0441 6.3228 6.3228 12.1441 12.1441 15.2993 15.2993 17.1160 17.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1285 ( 2680 PWs) bands (ev): -17.9452 -17.9452 -17.6779 -17.6779 -17.5915 -17.5915 -17.5697 -17.5697 -1.2273 -1.2273 -0.6554 -0.6554 -0.6473 -0.6473 -0.4684 -0.4684 -0.0654 -0.0654 -0.0545 -0.0545 0.4050 0.4050 0.4580 0.4580 0.8216 0.8216 1.4785 1.4785 1.5278 1.5278 1.7288 1.7288 4.8276 4.8276 4.9413 4.9413 5.0574 5.0574 5.1327 5.1327 5.2225 5.2225 5.3853 5.3853 5.7413 5.7413 5.7724 5.7724 6.2661 6.2661 6.5973 6.5973 12.3846 12.3846 15.2757 15.2757 16.0433 16.0433 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2570 ( 2695 PWs) bands (ev): -17.8588 -17.8588 -17.7533 -17.7533 -17.5926 -17.5926 -17.5808 -17.5808 -1.0986 -1.0986 -0.8733 -0.8733 -0.6669 -0.6669 -0.5653 -0.5653 -0.1008 -0.1008 0.0560 0.0560 0.2400 0.2400 0.3853 0.3853 1.1844 1.1844 1.4057 1.4057 1.6552 1.6552 1.7728 1.7728 4.7416 4.7416 4.8246 4.8246 5.0654 5.0654 5.1300 5.1300 5.2909 5.2909 5.4051 5.4051 5.5692 5.5692 5.5957 5.5957 6.6020 6.6020 6.7599 6.7599 13.1184 13.1184 14.2744 14.2744 16.0137 16.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1344-0.0000 ( 2678 PWs) bands (ev): -17.9410 -17.9410 -17.6613 -17.6613 -17.5956 -17.5956 -17.5861 -17.5861 -1.2184 -1.2184 -0.6737 -0.6737 -0.6086 -0.6086 -0.4132 -0.4132 -0.2230 -0.2230 -0.0335 -0.0335 0.2954 0.2954 0.5324 0.5324 0.8465 0.8465 1.4100 1.4100 1.5653 1.5653 1.8247 1.8247 4.8421 4.8421 4.9585 4.9585 5.0379 5.0379 5.1284 5.1284 5.2358 5.2358 5.3492 5.3492 5.7429 5.7429 5.7822 5.7822 6.2815 6.2815 6.5932 6.5932 12.4112 12.4112 15.3251 15.3251 16.1239 16.1239 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1344 0.1285 ( 2675 PWs) bands (ev): -17.9129 -17.9129 -17.6817 -17.6817 -17.6008 -17.6008 -17.5882 -17.5882 -1.3008 -1.3008 -0.7776 -0.7776 -0.5674 -0.5674 -0.4303 -0.4303 -0.3543 -0.3543 0.0702 0.0702 0.3954 0.3954 0.4756 0.4756 0.9656 0.9656 1.4935 1.4935 1.5646 1.5646 1.8460 1.8460 4.7925 4.7925 4.9695 4.9695 5.0646 5.0646 5.1247 5.1247 5.1795 5.1795 5.3782 5.3782 5.5810 5.5810 6.0043 6.0043 6.1480 6.1480 6.7081 6.7081 12.6257 12.6257 15.1975 15.1975 16.0757 16.0757 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 0.9424 0.9424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1344 0.2570 ( 2684 PWs) bands (ev): -17.8392 -17.8392 -17.7493 -17.7493 -17.6007 -17.6007 -17.5941 -17.5941 -1.3121 -1.3121 -1.1112 -1.1112 -0.6080 -0.6080 -0.5185 -0.5185 -0.0630 -0.0630 0.1297 0.1297 0.3452 0.3452 0.3755 0.3755 1.2680 1.2680 1.4876 1.4876 1.6817 1.6817 1.8285 1.8285 4.7728 4.7728 4.8802 4.8802 5.0582 5.0582 5.1164 5.1164 5.2363 5.2363 5.3659 5.3659 5.5818 5.5818 5.7806 5.7806 6.4532 6.4532 6.7027 6.7027 13.2748 13.2748 14.2944 14.2944 16.0782 16.0782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2689-0.0000 ( 2696 PWs) bands (ev): -17.8437 -17.8437 -17.7255 -17.7255 -17.6153 -17.6153 -17.6003 -17.6003 -1.0431 -1.0431 -0.7612 -0.7612 -0.7091 -0.7091 -0.6951 -0.6951 -0.1570 -0.1570 0.0640 0.0640 0.1230 0.1230 0.3699 0.3699 1.1739 1.1739 1.3264 1.3264 1.7744 1.7744 1.9364 1.9364 4.7713 4.7713 4.8408 4.8408 5.0609 5.0609 5.1288 5.1288 5.2630 5.2630 5.3353 5.3353 5.5807 5.5807 5.6450 5.6450 6.6150 6.6150 6.7616 6.7616 13.2014 13.2014 14.4012 14.4012 15.9921 15.9921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2689 0.1285 ( 2686 PWs) bands (ev): -17.8289 -17.8289 -17.7311 -17.7311 -17.6169 -17.6169 -17.6057 -17.6057 -1.2926 -1.2926 -1.0806 -1.0806 -0.6361 -0.6361 -0.5802 -0.5802 -0.0618 -0.0618 0.1452 0.1452 0.2595 0.2595 0.3780 0.3780 1.2510 1.2510 1.4236 1.4236 1.7741 1.7741 1.9281 1.9281 4.7909 4.7909 4.9000 4.9000 5.0544 5.0544 5.1079 5.1079 5.2253 5.2253 5.3251 5.3251 5.6005 5.6005 5.7865 5.7865 6.4625 6.4625 6.7055 6.7055 13.3321 13.3321 14.3899 14.3899 15.9819 15.9819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2689 0.2570 ( 2673 PWs) bands (ev): -17.7923 -17.7923 -17.7535 -17.7535 -17.6188 -17.6188 -17.6148 -17.6148 -1.4738 -1.4738 -1.3925 -1.3925 -0.6617 -0.6617 -0.6368 -0.6368 0.1780 0.1780 0.1955 0.1955 0.3632 0.3632 0.4351 0.4351 1.4797 1.4797 1.6221 1.6221 1.7198 1.7198 1.8506 1.8506 4.8783 4.8783 4.9751 4.9751 5.0451 5.0451 5.0827 5.0827 5.1505 5.1505 5.2592 5.2592 5.7789 5.7789 5.9977 5.9977 6.2395 6.2395 6.4815 6.4815 13.7167 13.7167 14.1994 14.1994 15.7424 15.7424 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 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2654 PWs) bands (ev): -17.7939 -17.7939 -17.7939 -17.7939 -17.5665 -17.5665 -17.5665 -17.5665 -0.8839 -0.8839 -0.8839 -0.8839 -0.5840 -0.5840 -0.5840 -0.5840 -0.0203 -0.0203 -0.0203 -0.0203 0.3008 0.3008 0.3008 0.3008 1.1423 1.1423 1.1423 1.1423 1.4519 1.4519 1.4519 1.4519 5.0687 5.0687 5.0687 5.0687 5.0918 5.0918 5.0918 5.0918 5.2574 5.2574 5.2574 5.2574 5.9722 5.9722 5.9722 5.9722 6.0736 6.0736 6.0736 6.0736 13.8368 13.8368 13.8368 13.8368 17.2720 17.2720 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1285 ( 2678 PWs) bands (ev): -17.7789 -17.7789 -17.7776 -17.7776 -17.5821 -17.5821 -17.5818 -17.5818 -0.9495 -0.9495 -0.9444 -0.9444 -0.6669 -0.6669 -0.6631 -0.6631 0.0995 0.0995 0.1108 0.1108 0.2193 0.2193 0.2358 0.2358 1.2728 1.2728 1.2863 1.2863 1.4572 1.4572 1.4602 1.4602 4.9035 4.9035 4.9391 4.9391 5.0765 5.0765 5.1295 5.1295 5.2726 5.2726 5.3637 5.3637 5.6856 5.6856 5.7107 5.7107 6.4202 6.4202 6.4449 6.4449 13.9925 13.9925 14.0012 14.0012 16.5671 16.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2570 ( 2680 PWs) bands (ev): -17.7466 -17.7466 -17.7441 -17.7441 -17.6145 -17.6145 -17.6143 -17.6143 -1.1290 -1.1290 -1.1245 -1.1245 -0.5609 -0.5609 -0.5563 -0.5563 -0.0405 -0.0405 -0.0304 -0.0304 0.2826 0.2826 0.3119 0.3119 1.3769 1.3769 1.3854 1.3854 1.5915 1.5915 1.6059 1.6059 4.7216 4.7216 4.7627 4.7627 5.0682 5.0682 5.1328 5.1328 5.3154 5.3154 5.4216 5.4216 5.5197 5.5197 5.5464 5.5464 6.7241 6.7241 6.7464 6.7464 14.5064 14.5064 14.5214 14.5214 15.4313 15.4484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1344 0.0000 ( 2676 PWs) bands (ev): -17.7743 -17.7743 -17.7730 -17.7730 -17.5866 -17.5866 -17.5859 -17.5859 -0.9036 -0.9036 -0.9008 -0.9008 -0.6684 -0.6684 -0.6662 -0.6662 -0.0630 -0.0630 -0.0563 -0.0563 0.2927 0.2927 0.3155 0.3155 1.2227 1.2227 1.2359 1.2359 1.5516 1.5516 1.5565 1.5565 4.9338 4.9338 4.9527 4.9527 5.0778 5.0778 5.1242 5.1242 5.2491 5.2491 5.3196 5.3196 5.7003 5.7003 5.7261 5.7261 6.4212 6.4212 6.4501 6.4501 14.0109 14.0109 14.0199 14.0199 16.6935 16.6935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1344 0.1285 ( 2668 PWs) bands (ev): -17.7763 -17.7763 -17.7473 -17.7473 -17.6126 -17.6126 -17.5820 -17.5820 -1.2249 -1.2249 -0.9051 -0.9051 -0.6627 -0.6627 -0.4912 -0.4912 -0.3173 -0.3173 0.1764 0.1764 0.2446 0.2446 0.3657 0.3657 1.2700 1.2700 1.4088 1.4088 1.5341 1.5341 1.6345 1.6345 4.8181 4.8181 5.0145 5.0145 5.0684 5.0684 5.1168 5.1168 5.1730 5.1730 5.3741 5.3741 5.5427 5.5427 5.9695 5.9695 6.1824 6.1824 6.6936 6.6936 13.9735 13.9735 14.3343 14.3343 15.9622 15.9622 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 0.5666 0.5666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1344 0.2570 ( 2662 PWs) bands (ev): -17.7536 -17.7536 -17.7298 -17.7298 -17.6285 -17.6285 -17.6038 -17.6038 -1.3562 -1.3562 -1.2306 -1.2306 -0.6232 -0.6232 -0.4985 -0.4985 -0.0894 -0.0894 0.1771 0.1771 0.1989 0.1989 0.2979 0.2979 1.4993 1.4993 1.5219 1.5219 1.6182 1.6182 1.7213 1.7213 4.7498 4.7498 4.8464 4.8464 5.0748 5.0748 5.1339 5.1339 5.2442 5.2442 5.3829 5.3829 5.5338 5.5338 5.7240 5.7240 6.5081 6.5081 6.7415 6.7415 14.2570 14.2570 14.8459 14.8459 15.0935 15.0935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2689 0.0000 ( 2698 PWs) bands (ev): -17.7262 -17.7262 -17.7236 -17.7236 -17.6344 -17.6344 -17.6338 -17.6338 -1.0113 -1.0113 -1.0078 -1.0078 -0.6754 -0.6754 -0.6704 -0.6704 -0.1444 -0.1444 -0.1365 -0.1365 0.3083 0.3083 0.3400 0.3400 1.2126 1.2126 1.2208 1.2208 1.8300 1.8300 1.8457 1.8457 4.7659 4.7659 4.7808 4.7808 5.0664 5.0664 5.1307 5.1307 5.2562 5.2562 5.3260 5.3260 5.5648 5.5648 5.6072 5.6072 6.7234 6.7234 6.7520 6.7520 14.5658 14.5658 14.5801 14.5801 15.5585 15.5585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2689 0.1285 ( 2680 PWs) bands (ev): -17.7435 -17.7435 -17.7134 -17.7134 -17.6444 -17.6444 -17.6134 -17.6134 -1.3160 -1.3160 -1.1693 -1.1693 -0.6766 -0.6766 -0.5971 -0.5971 -0.1079 -0.1079 0.1297 0.1297 0.2024 0.2024 0.3283 0.3283 1.3297 1.3297 1.4169 1.4169 1.8270 1.8270 1.8689 1.8689 4.7733 4.7733 4.8715 4.8715 5.0750 5.0750 5.1278 5.1278 5.2133 5.2133 5.3261 5.3261 5.5685 5.5685 5.7367 5.7367 6.5121 6.5121 6.7428 6.7428 14.3008 14.3008 14.8676 14.8676 15.1857 15.1858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2689 0.2570 ( 2662 PWs) bands (ev): -17.7458 -17.7458 -17.7307 -17.7307 -17.6245 -17.6245 -17.6088 -17.6088 -1.5181 -1.5181 -1.4547 -1.4547 -0.7025 -0.7025 -0.6687 -0.6687 0.1535 0.1535 0.1779 0.1779 0.2072 0.2072 0.3073 0.3073 1.6171 1.6171 1.6429 1.6429 1.8183 1.8183 1.8595 1.8595 4.8619 4.8619 5.0056 5.0056 5.0378 5.0378 5.1046 5.1046 5.1660 5.1660 5.2702 5.2702 5.7227 5.7227 5.9586 5.9586 6.2576 6.2576 6.5188 6.5188 14.2370 14.2370 14.4852 14.4852 15.6629 15.6629 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1860 ev ! total energy = -395.97436706 Ry Harris-Foulkes estimate = -395.97436698 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.09140990 Ry hartree contribution = 114.67572921 Ry xc contribution = -121.70820841 Ry ewald contribution = -248.85024794 Ry smearing contrib. (-TS) = -0.00023001 Ry convergence has been achieved in 9 iterations Writing output data file NiF2.save init_run : 2.21s CPU 2.58s WALL ( 1 calls) electrons : 49.78s CPU 50.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.87s WALL ( 1 calls) potinit : 0.04s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 42.19s CPU 42.48s WALL ( 10 calls) sum_band : 6.88s CPU 6.93s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.06s WALL ( 10 calls) newd : 0.67s CPU 0.69s WALL ( 10 calls) mix_rho : 0.03s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 945 calls) cegterg : 40.92s CPU 41.12s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.60s WALL ( 450 calls) addusdens : 0.22s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 28.91s CPU 29.57s WALL ( 1541 calls) s_psi : 2.00s CPU 2.00s WALL ( 1541 calls) g_psi : 0.02s CPU 0.05s WALL ( 1046 calls) cdiaghg : 7.70s CPU 7.42s WALL ( 1451 calls) cegterg:over : 1.28s CPU 1.09s WALL ( 1046 calls) cegterg:upda : 0.10s CPU 0.33s WALL ( 1046 calls) cegterg:last : 0.07s CPU 0.16s WALL ( 450 calls) Called by h_psi: h_psi:vloc : 26.67s CPU 27.04s WALL ( 1541 calls) h_psi:vnl : 2.22s CPU 2.49s WALL ( 1541 calls) add_vuspsi : 0.94s CPU 1.30s WALL ( 1541 calls) General routines calbec : 1.77s CPU 1.56s WALL ( 1991 calls) fft : 0.12s CPU 0.17s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 31.54s CPU 31.37s WALL ( 308448 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 26.47s CPU 21.45s WALL ( 308832 calls) PWSCF : 55.49s CPU 59.27s WALL This run was terminated on: 16:39:17 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=