Program PWSCF v.5.1.1 starts on 18Nov2015 at 0:54: 6 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 67 40 11 1793 838 129 Max 68 41 12 1796 851 132 Sum 3217 1945 559 86141 40447 6263 bravais-lattice index = 14 lattice parameter (alat) = 11.3157 a.u. unit-cell volume = 734.4779 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.315679 celldm(2)= 1.000000 celldm(3)= 0.585337 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.585337 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.708417 ) PseudoPot. # 1 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 PseudoPot. # 2 for Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 P read from file: /home/autes/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 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Rh 17.00 102.90550 Rh( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -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 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2440595), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4881190), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7321785), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2440595), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4881190), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7321785), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2440595), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4881190), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7321785), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2440595), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4881190), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7321785), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2440595), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4881190), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7321785), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 86141 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 40447 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 204, 116) NL pseudopotentials 0.48 Mb ( 102, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1795) G-vector shells 0.01 Mb ( 870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 204, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99729, renormalised to 96.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 46.6 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 1.8 total cpu time spent up to now is 88.5 secs total energy = -1023.48814792 Ry Harris-Foulkes estimate = -1023.74583214 Ry estimated scf accuracy < 0.57434123 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 2.3 total cpu time spent up to now is 112.9 secs total energy = -1023.46629516 Ry Harris-Foulkes estimate = -1023.75157000 Ry estimated scf accuracy < 1.47671634 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 131.5 secs total energy = -1023.62655070 Ry Harris-Foulkes estimate = -1023.67058681 Ry estimated scf accuracy < 0.28931931 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 146.7 secs total energy = -1023.64119220 Ry Harris-Foulkes estimate = -1023.64556626 Ry estimated scf accuracy < 0.01320770 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 5.1 total cpu time spent up to now is 174.2 secs total energy = -1023.64230672 Ry Harris-Foulkes estimate = -1023.64408729 Ry estimated scf accuracy < 0.00966084 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 188.8 secs total energy = -1023.64324205 Ry Harris-Foulkes estimate = -1023.64329321 Ry estimated scf accuracy < 0.00045290 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 3.4 total cpu time spent up to now is 209.2 secs total energy = -1023.64326154 Ry Harris-Foulkes estimate = -1023.64329042 Ry estimated scf accuracy < 0.00013769 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.1 total cpu time spent up to now is 223.9 secs total energy = -1023.64327951 Ry Harris-Foulkes estimate = -1023.64327959 Ry estimated scf accuracy < 0.00000813 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 3.1 total cpu time spent up to now is 246.7 secs total energy = -1023.64327861 Ry Harris-Foulkes estimate = -1023.64328098 Ry estimated scf accuracy < 0.00001271 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 261.7 secs total energy = -1023.64327969 Ry Harris-Foulkes estimate = -1023.64327969 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.6 total cpu time spent up to now is 295.1 secs total energy = -1023.64327971 Ry Harris-Foulkes estimate = -1023.64327973 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 313.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5085 PWs) bands (ev): -60.8218 -60.8218 -60.8150 -60.8150 -60.8150 -60.8150 -31.4546 -31.4546 -31.4542 -31.4542 -31.4298 -31.4298 -27.6078 -27.6078 -27.6008 -27.6008 -27.5878 -27.5878 -27.5489 -27.5489 -27.5124 -27.5124 -27.4725 -27.4725 3.5795 3.5795 5.3758 5.3758 6.1548 6.1548 10.4453 10.4453 10.4645 10.4645 11.1365 11.1365 11.1785 11.1785 11.9115 11.9115 12.1450 12.1450 12.7366 12.7366 12.7566 12.7566 12.7813 12.7813 13.8906 13.8906 13.9355 13.9355 13.9580 13.9580 14.0484 14.0484 14.2913 14.2913 14.3407 14.3407 14.3933 14.3933 14.7768 14.7768 14.8017 14.8017 14.8027 14.8027 15.3374 15.3374 15.4454 15.4454 15.5012 15.5012 15.5500 15.5500 15.6911 15.6911 15.9253 15.9253 16.3539 16.3539 16.3676 16.3676 16.4096 16.4096 16.5749 16.5749 16.6149 16.6149 16.7213 16.7213 16.7307 16.7307 16.9478 16.9478 17.3620 17.3620 17.5175 17.5175 19.8590 19.8590 20.4716 20.4716 20.5772 20.5772 20.6293 20.6293 22.2157 22.2157 22.8950 22.8950 23.3509 23.3509 23.7043 23.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 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 0.2441 ( 5061 PWs) bands (ev): -60.8216 -60.8216 -60.8148 -60.8148 -60.8148 -60.8148 -31.4555 -31.4555 -31.4551 -31.4549 -31.4309 -31.4309 -27.6098 -27.6098 -27.6036 -27.6031 -27.5905 -27.5905 -27.5487 -27.5487 -27.5134 -27.5134 -27.4726 -27.4725 3.7920 3.7920 5.4814 5.4814 6.1177 6.1177 10.6346 10.6416 10.6612 10.6612 11.2612 11.2776 11.3055 11.3055 11.8440 11.8440 11.9816 11.9816 12.3077 12.3077 12.5558 12.5561 12.6020 12.6020 13.7144 13.7144 13.7637 13.7971 13.8360 13.8689 13.8689 13.8958 14.3157 14.3157 14.4854 14.4854 14.5156 14.5823 14.6511 14.6511 14.8683 14.8751 14.9409 14.9409 15.4202 15.4302 15.4941 15.4941 15.5529 15.5529 15.6221 15.6434 15.6901 15.6901 15.7882 15.7882 16.3486 16.3486 16.3502 16.3502 16.3869 16.3996 16.5108 16.5108 16.6255 16.6255 16.6826 16.6839 16.9516 16.9516 17.1220 17.1220 17.4326 17.4326 17.5266 17.6091 18.9221 18.9221 20.4616 20.4687 20.5137 20.5137 20.8886 20.8886 21.8240 21.8240 23.9003 23.9003 24.0108 24.0133 24.0742 24.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.1618 0.0000 0.0000 0.0000 0.0000 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 0.4881 ( 5056 PWs) bands (ev): -60.8211 -60.8211 -60.8144 -60.8144 -60.8144 -60.8144 -31.4575 -31.4575 -31.4572 -31.4570 -31.4335 -31.4335 -27.6146 -27.6146 -27.6096 -27.6090 -27.5967 -27.5967 -27.5481 -27.5481 -27.5153 -27.5153 -27.4728 -27.4727 4.3795 4.3795 5.7027 5.7027 6.0352 6.0352 10.9457 10.9520 10.9798 10.9798 11.0303 11.0303 11.2845 11.2845 11.6938 11.7217 11.7257 11.7257 12.1501 12.1501 12.3319 12.3385 12.3788 12.3788 13.5283 13.5283 13.5865 13.5974 13.9053 13.9097 13.9097 13.9541 14.1370 14.1370 14.4353 14.5488 14.5488 14.5560 14.7282 14.7282 14.7810 14.7810 14.8083 14.8721 15.3053 15.3053 15.5840 15.5840 15.7506 15.7641 15.7678 15.7678 15.8266 15.8335 15.8729 15.8729 16.1305 16.1305 16.2600 16.2600 16.3628 16.3738 16.3738 16.3817 16.5942 16.6012 16.6132 16.6132 17.4888 17.4888 17.5905 17.5905 17.6504 17.6727 17.6727 17.7846 18.5637 18.5637 19.5410 19.5410 20.0274 20.0746 20.1089 20.1089 22.3326 22.3807 22.3807 22.3833 22.9458 22.9458 23.5453 23.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.4322 0.4322 0.0092 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7322 ( 5074 PWs) bands (ev): -60.8209 -60.8209 -60.8141 -60.8141 -60.8141 -60.8141 -31.4592 -31.4592 -31.4588 -31.4587 -31.4355 -31.4355 -27.6186 -27.6186 -27.6142 -27.6140 -27.6018 -27.6018 -27.5475 -27.5475 -27.5166 -27.5166 -27.4729 -27.4728 5.1501 5.1501 5.7047 5.7047 5.9697 5.9697 10.2757 10.2757 10.4905 10.4905 10.9902 10.9914 11.0167 11.0167 12.2394 12.2631 12.2631 12.2721 12.3046 12.3046 12.4316 12.4508 12.4792 12.4792 13.4661 13.4661 13.4694 13.4729 13.8871 13.8871 13.9085 13.9563 13.9740 13.9740 14.4690 14.4863 14.5166 14.5166 14.8068 14.8068 14.8831 14.8831 14.9637 14.9743 15.2066 15.2066 15.5438 15.5438 15.7255 15.7286 15.7362 15.7362 15.8201 15.8201 15.8260 15.8347 15.9413 15.9413 16.1444 16.1444 16.2855 16.2917 16.3265 16.3265 16.6039 16.6064 16.6611 16.6611 17.6860 17.6860 17.7200 17.7785 17.9522 17.9522 18.0305 18.0305 18.5866 18.5866 18.6828 18.6828 19.8066 19.8280 19.9160 19.9160 21.1708 21.1831 21.1861 21.1861 23.1939 23.1941 23.2236 23.2323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 5077 PWs) bands (ev): -60.8213 -60.8213 -60.8156 -60.8156 -60.8150 -60.8150 -31.4543 -31.4543 -31.4524 -31.4523 -31.4320 -31.4320 -27.6070 -27.6066 -27.6010 -27.6005 -27.5891 -27.5891 -27.5439 -27.5437 -27.5126 -27.5121 -27.4777 -27.4775 3.7619 3.7623 5.2912 5.2940 5.9333 5.9366 10.0793 10.0911 10.3092 10.3201 11.3009 11.3178 11.4412 11.4631 12.0186 12.0209 12.2069 12.2108 12.5593 12.5612 12.8660 12.8890 13.1869 13.2015 13.6354 13.6680 13.7095 13.7508 13.7760 13.8157 13.8862 13.9119 14.1761 14.1997 14.4557 14.4640 14.6074 14.6345 14.7175 14.7268 14.8615 14.9026 15.0852 15.1298 15.3180 15.3284 15.4200 15.4703 15.4953 15.5141 15.5792 15.5883 15.6300 15.6401 15.9173 15.9578 16.2778 16.2964 16.3536 16.3598 16.4885 16.5131 16.5463 16.5582 16.6319 16.6365 16.7410 16.7582 16.8627 16.8757 17.3399 17.3472 17.5082 17.5148 17.6116 17.6147 19.8140 19.8199 19.9266 19.9336 20.2007 20.2258 21.1734 21.1803 21.7093 21.7109 22.7408 22.7434 23.1276 23.1330 23.8652 24.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9950 0.1385 0.1136 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2441 ( 5070 PWs) bands (ev): -60.8210 -60.8210 -60.8154 -60.8154 -60.8148 -60.8148 -31.4552 -31.4551 -31.4533 -31.4532 -31.4331 -31.4331 -27.6091 -27.6086 -27.6036 -27.6030 -27.5917 -27.5917 -27.5439 -27.5436 -27.5135 -27.5130 -27.4778 -27.4776 3.9657 3.9661 5.4022 5.4049 5.9348 5.9379 10.2631 10.2766 10.4483 10.4627 11.4119 11.4298 11.5548 11.5704 11.7979 11.8100 12.0868 12.0940 12.3419 12.3515 12.6238 12.6522 12.7911 12.8232 13.5773 13.5911 13.6507 13.6561 13.7912 13.8001 13.9119 13.9306 14.2176 14.2428 14.3811 14.3908 14.5378 14.5976 14.6830 14.7653 15.0051 15.0570 15.2032 15.2359 15.2965 15.3211 15.4449 15.5113 15.5295 15.5715 15.5748 15.5982 15.7661 15.8039 15.8324 15.8540 16.1991 16.2057 16.3553 16.3749 16.3965 16.4194 16.4750 16.4969 16.7051 16.7194 16.9387 16.9555 17.0625 17.0916 17.3975 17.4285 17.4402 17.4754 17.6439 17.6978 19.0025 19.0101 20.0515 20.0965 20.1882 20.2339 20.5096 20.5206 22.1794 22.1905 23.1685 23.1904 23.3829 23.3975 24.1890 24.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0147 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4881 ( 5050 PWs) bands (ev): -60.8206 -60.8206 -60.8150 -60.8150 -60.8144 -60.8144 -31.4573 -31.4572 -31.4554 -31.4552 -31.4355 -31.4355 -27.6139 -27.6135 -27.6095 -27.6088 -27.5978 -27.5978 -27.5436 -27.5433 -27.5152 -27.5147 -27.4780 -27.4777 4.5248 4.5254 5.6471 5.6493 5.9306 5.9331 10.4434 10.4455 10.7752 10.7873 11.2162 11.2214 11.2660 11.2780 11.6897 11.7191 11.9762 11.9921 12.2277 12.2510 12.3603 12.3877 12.4513 12.4805 13.5540 13.5816 13.6162 13.6470 13.8144 13.8441 13.9096 13.9261 14.1337 14.1426 14.2790 14.3292 14.3862 14.4076 14.7685 14.8538 14.8967 14.9960 15.0817 15.1153 15.3568 15.3919 15.5141 15.5566 15.6653 15.6830 15.7072 15.7208 15.8324 15.8773 15.9459 15.9848 16.0954 16.1230 16.1405 16.1606 16.3974 16.4252 16.4787 16.5031 16.7077 16.7534 16.8236 16.8498 17.1309 17.1740 17.5170 17.5800 17.8499 17.8761 18.1520 18.1973 18.7358 18.7505 19.2127 19.2162 19.8873 19.9712 20.0932 20.1629 21.8617 21.8696 22.1961 22.1986 23.2089 23.2108 23.6582 23.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.6211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.7322 ( 5066 PWs) bands (ev): -60.8202 -60.8202 -60.8147 -60.8147 -60.8142 -60.8142 -31.4589 -31.4589 -31.4570 -31.4569 -31.4375 -31.4375 -27.6180 -27.6176 -27.6141 -27.6137 -27.6029 -27.6028 -27.5432 -27.5428 -27.5163 -27.5158 -27.4780 -27.4778 5.2407 5.2414 5.7123 5.7127 5.9199 5.9205 9.9665 9.9670 10.3602 10.3623 11.1221 11.1265 11.4411 11.4540 11.8107 11.8388 12.1416 12.1642 12.3250 12.3533 12.3794 12.3999 12.5303 12.5387 13.5472 13.5701 13.6335 13.6484 13.7992 13.8123 13.8159 13.8584 13.9872 13.9933 14.3753 14.3903 14.4465 14.4518 14.8412 14.8581 14.9960 15.0133 15.0358 15.0512 15.2665 15.2742 15.5401 15.5508 15.6764 15.6921 15.7123 15.7255 15.7996 15.8210 15.8473 15.8530 15.9324 15.9517 16.0282 16.0517 16.4195 16.4511 16.4616 16.4864 16.6497 16.6867 16.7823 16.8139 17.2665 17.2802 17.4640 17.5057 18.1517 18.1761 18.3749 18.4152 18.6383 18.6727 19.0627 19.0787 19.8693 19.9434 19.9647 20.0327 21.2747 21.3119 21.6312 21.6464 21.9895 22.0059 23.0659 23.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 5043 PWs) bands (ev): -60.8199 -60.8199 -60.8169 -60.8169 -60.8150 -60.8150 -31.4541 -31.4541 -31.4475 -31.4475 -31.4369 -31.4369 -27.6055 -27.6045 -27.6001 -27.5988 -27.5926 -27.5923 -27.5342 -27.5333 -27.5126 -27.5110 -27.4884 -27.4877 4.2582 4.2606 4.9258 4.9333 5.5957 5.6019 9.7377 9.7422 10.4335 10.4342 10.9919 10.9970 11.8542 11.8648 12.2113 12.2199 12.4228 12.4289 12.4443 12.4640 12.9112 12.9204 13.0551 13.0794 13.4880 13.4888 13.7907 13.7926 13.8550 13.8881 13.9779 13.9962 14.0855 14.0879 14.4403 14.4495 14.6638 14.6949 14.7775 14.8387 15.0276 15.0836 15.1035 15.1315 15.2235 15.2366 15.4085 15.4528 15.5441 15.6142 15.6606 15.7011 15.7172 15.7192 15.9061 15.9736 16.0511 16.0525 16.3518 16.3847 16.4115 16.4240 16.7478 16.7711 16.8539 16.8555 16.8718 16.8756 17.1546 17.1634 17.3867 17.3951 17.7662 17.7691 18.7106 18.7174 19.1210 19.1407 19.5006 19.5445 19.7622 19.7735 20.8409 20.8479 21.7794 21.7819 21.9951 22.0214 23.0175 23.0203 24.0825 24.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2441 ( 5047 PWs) bands (ev): -60.8197 -60.8197 -60.8167 -60.8167 -60.8148 -60.8148 -31.4550 -31.4549 -31.4486 -31.4484 -31.4380 -31.4379 -27.6077 -27.6067 -27.6026 -27.6013 -27.5951 -27.5949 -27.5345 -27.5335 -27.5131 -27.5115 -27.4887 -27.4880 4.4346 4.4372 5.0607 5.0680 5.6517 5.6591 9.9194 9.9248 10.5181 10.5231 10.9945 10.9993 11.8589 11.8799 11.9990 12.0180 12.2346 12.2602 12.3178 12.3305 12.5475 12.5528 13.1022 13.1119 13.4967 13.5018 13.6362 13.6590 13.7655 13.7853 13.9673 13.9734 14.1257 14.1387 14.3224 14.3436 14.6150 14.6674 14.7757 14.8457 15.1200 15.1531 15.1857 15.2717 15.2963 15.3512 15.4461 15.5224 15.5547 15.5814 15.6953 15.7069 15.8354 15.8615 15.8979 15.9377 15.9838 16.0211 16.2436 16.2768 16.4457 16.4724 16.6071 16.6150 16.6882 16.7437 17.0144 17.0526 17.4648 17.5211 17.6192 17.6514 18.1123 18.1306 18.1727 18.1916 18.8243 18.8507 19.3321 19.3663 19.8356 19.8609 19.9405 19.9616 22.2485 22.2885 22.7057 22.7122 23.0343 23.0495 23.6698 23.6944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9921 0.0843 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4881 ( 5065 PWs) bands (ev): -60.8193 -60.8193 -60.8163 -60.8163 -60.8145 -60.8145 -31.4571 -31.4570 -31.4508 -31.4505 -31.4404 -31.4403 -27.6127 -27.6120 -27.6081 -27.6070 -27.6010 -27.6008 -27.5350 -27.5339 -27.5140 -27.5123 -27.4890 -27.4883 4.9060 4.9091 5.3919 5.3983 5.7694 5.7776 10.0718 10.0743 10.6574 10.6701 10.9377 10.9437 11.4940 11.5032 11.5983 11.6199 12.1485 12.1627 12.2918 12.3261 12.4152 12.4185 12.7356 12.7661 13.5624 13.5712 13.6263 13.6418 13.7172 13.7294 13.9637 14.0074 14.0418 14.0467 14.2395 14.2905 14.3532 14.4017 14.8849 14.9475 15.0222 15.0785 15.2321 15.2811 15.3175 15.3930 15.4896 15.5519 15.6744 15.6885 15.7854 15.8215 15.8323 15.8417 15.9283 15.9449 16.0421 16.0742 16.1280 16.1563 16.4969 16.5290 16.5948 16.6269 16.7012 16.7472 16.9827 17.0385 17.1925 17.2322 17.4269 17.4795 18.2962 18.3629 18.6561 18.6729 18.8596 18.8828 19.1195 19.1305 19.3868 19.4593 20.2195 20.2760 21.7084 21.7191 21.9499 21.9796 22.8979 22.9138 23.5006 23.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.7322 ( 5068 PWs) bands (ev): -60.8189 -60.8189 -60.8160 -60.8160 -60.8142 -60.8142 -31.4588 -31.4587 -31.4524 -31.4523 -31.4422 -31.4422 -27.6170 -27.6164 -27.6126 -27.6119 -27.6058 -27.6057 -27.5351 -27.5341 -27.5144 -27.5128 -27.4892 -27.4885 5.4589 5.4619 5.6688 5.6720 5.8238 5.8295 9.5606 9.5616 10.4558 10.4568 11.1319 11.1590 11.4580 11.4825 11.8207 11.8418 12.1082 12.1228 12.2327 12.2342 12.3353 12.3439 12.4947 12.5109 13.5911 13.5943 13.6939 13.7151 13.7584 13.7790 13.9643 13.9677 13.9974 14.0113 14.1876 14.2054 14.3793 14.3848 14.8523 14.8909 15.0303 15.0385 15.1371 15.1680 15.2680 15.3072 15.5099 15.5217 15.6953 15.6976 15.7567 15.7718 15.8273 15.8585 15.8802 15.9003 15.9161 15.9333 16.0562 16.0731 16.5981 16.6346 16.6667 16.6931 16.7334 16.7535 16.8569 16.8758 16.9792 17.0097 17.0928 17.1329 18.4909 18.4983 18.6212 18.6382 18.9295 18.9412 19.6246 19.6605 19.8618 19.9202 20.2456 20.3260 21.5055 21.5171 21.6449 21.6726 22.3004 22.3195 22.8942 22.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 5059 PWs) bands (ev): -60.8202 -60.8202 -60.8166 -60.8166 -60.8150 -60.8150 -31.4540 -31.4540 -31.4488 -31.4488 -31.4357 -31.4357 -27.6051 -27.6051 -27.6002 -27.6002 -27.5916 -27.5916 -27.5360 -27.5360 -27.5119 -27.5119 -27.4857 -27.4857 4.1035 4.1035 5.1371 5.1371 5.5739 5.5739 9.9420 9.9420 10.2419 10.2419 11.0428 11.0428 11.8405 11.8405 12.2161 12.2161 12.3154 12.3154 12.4027 12.4027 13.0348 13.0348 13.2301 13.2301 13.5617 13.5617 13.6847 13.6847 13.7713 13.7713 13.8869 13.8869 14.1505 14.1505 14.4415 14.4415 14.7230 14.7230 14.8069 14.8069 14.9174 14.9174 14.9775 14.9775 15.4140 15.4140 15.4586 15.4586 15.6288 15.6288 15.6587 15.6587 15.6893 15.6893 15.8537 15.8537 16.0624 16.0624 16.4056 16.4056 16.4253 16.4253 16.7160 16.7160 16.7858 16.7858 16.8730 16.8730 17.1238 17.1238 17.3474 17.3474 17.7498 17.7498 18.3818 18.3818 19.2868 19.2868 19.7621 19.7621 19.9545 19.9545 20.9221 20.9221 21.5139 21.5139 22.4748 22.4748 22.5097 22.5097 24.0623 24.0623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2441 ( 5059 PWs) bands (ev): -60.8200 -60.8200 -60.8164 -60.8164 -60.8149 -60.8149 -31.4550 -31.4549 -31.4498 -31.4497 -31.4367 -31.4367 -27.6073 -27.6073 -27.6030 -27.6024 -27.5942 -27.5941 -27.5364 -27.5361 -27.5125 -27.5125 -27.4860 -27.4859 4.2887 4.2898 5.2580 5.2584 5.6286 5.6298 10.0928 10.0946 10.3491 10.3507 11.1217 11.1245 11.8333 11.8426 11.8726 11.8797 12.2270 12.2363 12.3282 12.3525 12.7584 12.7852 12.8806 12.8897 13.5906 13.5996 13.6417 13.6626 13.7653 13.7746 13.8851 13.8853 14.2091 14.2289 14.3526 14.3722 14.4786 14.5229 14.8617 14.9226 15.0568 15.0856 15.1100 15.1637 15.3703 15.3931 15.4527 15.4830 15.6647 15.6705 15.6977 15.7210 15.7938 15.7955 15.8367 15.8598 15.9831 15.9848 16.2948 16.3047 16.4424 16.4557 16.5969 16.6328 16.6985 16.7308 17.0908 17.1138 17.3069 17.3309 17.4832 17.5116 17.9596 17.9642 18.0817 18.1054 18.9835 18.9987 19.6728 19.7063 19.7459 19.7462 20.0656 20.0748 22.3270 22.3495 22.9614 22.9650 23.1679 23.1769 23.3990 23.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.4881 ( 5053 PWs) bands (ev): -60.8196 -60.8196 -60.8160 -60.8160 -60.8145 -60.8145 -31.4571 -31.4570 -31.4519 -31.4518 -31.4391 -31.4391 -27.6124 -27.6123 -27.6087 -27.6080 -27.6001 -27.6000 -27.5366 -27.5363 -27.5136 -27.5136 -27.4863 -27.4862 4.7892 4.7912 5.5424 5.5434 5.7470 5.7485 10.1346 10.1383 10.6545 10.6610 10.9384 10.9386 11.5295 11.5302 11.8657 11.8774 11.9027 11.9374 12.2006 12.2045 12.4998 12.5191 12.6180 12.6271 13.5668 13.5703 13.6736 13.6753 13.8531 13.8728 13.9166 13.9169 14.0464 14.0649 14.2007 14.2460 14.3661 14.3762 14.8859 14.8906 15.0283 15.0553 15.1820 15.1830 15.3910 15.4122 15.5081 15.5175 15.7186 15.7188 15.7675 15.7678 15.8931 15.9003 15.9497 15.9555 15.9822 15.9898 16.1106 16.1221 16.4878 16.4985 16.5447 16.5616 16.7716 16.7901 17.0638 17.0802 17.1707 17.1986 17.3220 17.3299 18.2690 18.3072 18.5853 18.6178 18.8404 18.8425 18.9728 18.9855 19.8339 19.8388 20.1065 20.1137 21.4144 21.4208 22.5237 22.5448 22.9859 22.9920 23.6375 23.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.7322 ( 5067 PWs) bands (ev): -60.8193 -60.8193 -60.8157 -60.8157 -60.8142 -60.8142 -31.4587 -31.4587 -31.4536 -31.4536 -31.4410 -31.4410 -27.6166 -27.6166 -27.6132 -27.6129 -27.6050 -27.6050 -27.5365 -27.5363 -27.5143 -27.5143 -27.4864 -27.4863 5.3950 5.3973 5.7088 5.7106 5.8355 5.8362 9.6217 9.6230 10.4417 10.4420 11.1073 11.1228 11.5990 11.6276 11.7600 11.7603 12.1021 12.1107 12.2617 12.2758 12.2882 12.2929 12.4914 12.4966 13.6544 13.6649 13.7037 13.7153 13.7859 13.8152 13.8694 13.8730 13.9852 13.9953 14.2294 14.2462 14.3658 14.3753 14.8495 14.8826 15.0247 15.0306 15.1452 15.1501 15.2975 15.3182 15.5238 15.5272 15.6999 15.7016 15.7445 15.7459 15.8309 15.8511 15.8920 15.8921 15.9323 15.9410 15.9924 15.9991 16.5769 16.5902 16.6410 16.6441 16.7264 16.7542 16.8934 16.9075 16.9857 16.9868 17.1863 17.1993 18.4206 18.4327 18.5910 18.5988 18.9734 18.9900 19.5054 19.5502 19.7176 19.7494 20.2689 20.2783 21.0986 21.1121 21.8312 21.8466 22.5552 22.5754 23.1327 23.1356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5050 PWs) bands (ev): -60.8191 -60.8191 -60.8177 -60.8177 -60.8150 -60.8150 -31.4539 -31.4539 -31.4448 -31.4448 -31.4399 -31.4399 -27.6040 -27.6040 -27.5986 -27.5986 -27.5945 -27.5945 -27.5302 -27.5302 -27.5105 -27.5105 -27.4929 -27.4929 4.5811 4.5811 4.8082 4.8082 5.3063 5.3063 9.9207 9.9207 10.4713 10.4713 10.5684 10.5684 12.0994 12.0994 12.3385 12.3385 12.3552 12.3552 12.5725 12.5725 12.7510 12.7510 12.9533 12.9533 13.6803 13.6803 13.9134 13.9134 13.9852 13.9852 14.0182 14.0182 14.0484 14.0484 14.2742 14.2742 14.6043 14.6043 14.7450 14.7450 14.8815 14.8815 15.0878 15.0878 15.4779 15.4779 15.5220 15.5220 15.5637 15.5637 15.6147 15.6147 15.7749 15.7749 15.8492 15.8492 16.1217 16.1217 16.1627 16.1627 16.4894 16.4894 16.8740 16.8740 16.9112 16.9112 16.9576 16.9576 17.0639 17.0639 17.4821 17.4821 18.1743 18.1743 19.1491 19.1491 19.3086 19.3086 19.4165 19.4165 19.4867 19.4867 20.3106 20.3106 21.6947 21.6947 21.8883 21.8883 22.1352 22.1352 23.7950 23.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2441 ( 5047 PWs) bands (ev): -60.8189 -60.8189 -60.8175 -60.8175 -60.8148 -60.8148 -31.4549 -31.4548 -31.4458 -31.4456 -31.4409 -31.4408 -27.6063 -27.6062 -27.6013 -27.6005 -27.5972 -27.5969 -27.5310 -27.5305 -27.5107 -27.5106 -27.4932 -27.4932 4.7356 4.7371 4.9498 4.9517 5.3968 5.4010 10.0538 10.0545 10.5769 10.5782 10.5921 10.5930 11.9601 11.9848 12.1495 12.1638 12.2236 12.2319 12.3636 12.3885 12.5235 12.5273 12.9341 12.9403 13.7133 13.7199 13.7812 13.7997 13.8231 13.8408 14.0016 14.0442 14.0871 14.0929 14.1508 14.1660 14.4708 14.4810 14.9569 14.9793 15.0586 15.0771 15.1461 15.1615 15.4491 15.4742 15.5304 15.5852 15.6123 15.6149 15.6408 15.6416 15.7632 15.7642 15.8466 15.8817 16.0550 16.0722 16.1121 16.1161 16.5090 16.5152 16.6663 16.7001 16.7487 16.7952 17.1380 17.1571 17.3735 17.4131 17.5642 17.5965 18.5542 18.6042 18.6637 18.6793 18.7527 18.8226 19.1500 19.1552 19.6294 19.6591 19.7985 19.8054 22.2399 22.2510 22.5662 22.6064 22.8133 22.8413 23.1216 23.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8398 0.3280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.4881 ( 5068 PWs) bands (ev): -60.8185 -60.8185 -60.8171 -60.8171 -60.8145 -60.8145 -31.4570 -31.4569 -31.4480 -31.4478 -31.4432 -31.4431 -27.6117 -27.6116 -27.6068 -27.6059 -27.6031 -27.6027 -27.5319 -27.5313 -27.5109 -27.5108 -27.4939 -27.4939 5.1437 5.1468 5.3028 5.3053 5.6074 5.6138 10.0166 10.0180 10.6301 10.6351 10.7277 10.7285 11.7368 11.7426 11.7520 11.7613 12.0921 12.0974 12.2674 12.2964 12.3600 12.3629 12.6574 12.6799 13.6521 13.6638 13.6780 13.6866 13.8296 13.8528 13.9459 13.9598 14.0688 14.0951 14.1822 14.1935 14.2834 14.3140 14.9002 14.9357 15.0480 15.0547 15.2745 15.3043 15.3849 15.4337 15.4869 15.5683 15.7257 15.7500 15.7732 15.7740 15.8155 15.8293 15.9348 15.9525 15.9841 15.9997 16.0658 16.0746 16.5615 16.5749 16.6168 16.6313 16.6834 16.7276 17.0968 17.1107 17.3037 17.3353 17.3676 17.3795 18.4426 18.4944 18.5503 18.5735 18.6328 18.6726 19.5665 19.6004 19.6305 19.6425 20.2584 20.2958 21.7997 21.8274 22.0981 22.1165 22.4342 22.4500 22.9677 22.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.7322 ( 5054 PWs) bands (ev): -60.8181 -60.8181 -60.8168 -60.8168 -60.8142 -60.8142 -31.4586 -31.4586 -31.4497 -31.4496 -31.4450 -31.4449 -27.6161 -27.6160 -27.6111 -27.6107 -27.6078 -27.6076 -27.5321 -27.5319 -27.5108 -27.5108 -27.4942 -27.4942 5.5866 5.5907 5.6328 5.6338 5.7611 5.7669 9.4496 9.4503 10.5684 10.5701 10.8864 10.8968 11.7284 11.7445 11.8325 11.8384 12.1198 12.1243 12.1781 12.1845 12.2536 12.2571 12.4193 12.4308 13.6357 13.6458 13.7170 13.7224 13.8835 13.8854 13.9638 13.9692 14.0036 14.0039 14.1741 14.1807 14.2631 14.2660 14.8280 14.8793 15.0108 15.0119 15.1896 15.1905 15.2969 15.3412 15.5270 15.5381 15.7228 15.7247 15.7636 15.7677 15.8233 15.8425 15.9136 15.9235 15.9428 15.9636 16.0278 16.0349 16.6609 16.6786 16.7009 16.7046 16.7562 16.7678 16.8318 16.8360 16.9675 16.9796 17.0426 17.0463 18.5737 18.5825 18.8348 18.8731 19.1341 19.1552 19.2719 19.2809 20.0045 20.0085 20.6015 20.6229 21.0507 21.0527 22.0880 22.0964 22.5095 22.5099 23.1422 23.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.5868 ev ! total energy = -1023.64327972 Ry Harris-Foulkes estimate = -1023.64327972 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -245.05139630 Ry hartree contribution = 213.11390095 Ry xc contribution = -228.43225699 Ry ewald contribution = -763.27331906 Ry smearing contrib. (-TS) = -0.00020833 Ry convergence has been achieved in 12 iterations Writing output data file NiPRh.save init_run : 9.65s CPU 21.91s WALL ( 1 calls) electrons : 257.71s CPU 267.07s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 6.54s WALL ( 1 calls) potinit : 0.47s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 216.97s CPU 223.35s WALL ( 13 calls) sum_band : 31.50s CPU 32.51s WALL ( 13 calls) v_of_rho : 0.46s CPU 1.13s WALL ( 13 calls) v_h : 0.11s CPU 0.12s WALL ( 13 calls) v_xc : 0.33s CPU 0.72s WALL ( 13 calls) newd : 8.53s CPU 8.79s WALL ( 13 calls) mix_rho : 0.32s CPU 1.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.33s WALL ( 540 calls) cegterg : 209.99s CPU 216.23s WALL ( 260 calls) Called by sum_band: sum_band:bec : 5.33s CPU 5.42s WALL ( 260 calls) addusdens : 2.95s CPU 2.99s WALL ( 13 calls) Called by *egterg: h_psi : 89.84s CPU 91.75s WALL ( 899 calls) s_psi : 18.49s CPU 18.59s WALL ( 899 calls) g_psi : 0.13s CPU 0.13s WALL ( 619 calls) cdiaghg : 68.53s CPU 70.56s WALL ( 859 calls) cegterg:over : 16.45s CPU 16.35s WALL ( 619 calls) cegterg:upda : 3.44s CPU 3.48s WALL ( 619 calls) cegterg:last : 2.15s CPU 2.17s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 57.94s CPU 58.63s WALL ( 899 calls) h_psi:vnl : 31.80s CPU 32.94s WALL ( 899 calls) add_vuspsi : 13.22s CPU 13.72s WALL ( 899 calls) General routines calbec : 26.47s CPU 27.06s WALL ( 1159 calls) fft : 0.77s CPU 1.98s WALL ( 397 calls) ffts : 0.07s CPU 0.20s WALL ( 104 calls) fftw : 69.24s CPU 69.54s WALL ( 351636 calls) interpolate : 0.14s CPU 0.27s WALL ( 104 calls) Parallel routines fft_scatter : 44.15s CPU 44.37s WALL ( 352137 calls) PWSCF : 4m39.19s CPU 5m27.35s WALL This run was terminated on: 0:59:33 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=