Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 2233 1671 247 Max 40 33 10 2241 1690 254 Sum 2851 2339 657 161027 121011 17985 bravais-lattice index = 14 lattice parameter (alat) = 10.7147 a.u. unit-cell volume = 1633.9827 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.714746 celldm(2)= 0.959436 celldm(3)= 1.683052 celldm(4)= 0.568621 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 0.959436 0.000000 ) a(3) = ( 0.000000 0.957019 1.384478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.042279 -0.720475 ) b(3) = ( 0.000000 0.000000 0.722294 ) PseudoPot. # 1 for F read from file: /users/gautes/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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4785096 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6922388 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4785096 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6922388 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2407647), wk = 0.0333333 k( 3) = ( 0.0000000 0.2084559 -0.1440950), wk = 0.0333333 k( 4) = ( 0.0000000 0.2084559 0.0966697), wk = 0.0333333 k( 5) = ( 0.0000000 0.2084559 -0.3848597), wk = 0.0333333 k( 6) = ( 0.0000000 0.4169118 -0.2881900), wk = 0.0333333 k( 7) = ( 0.0000000 0.4169118 -0.0474253), wk = 0.0333333 k( 8) = ( 0.0000000 0.4169118 -0.5289547), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2407647), wk = 0.0666667 k( 11) = ( 0.2500000 0.2084559 -0.1440950), wk = 0.0666667 k( 12) = ( 0.2500000 0.2084559 0.0966697), wk = 0.0666667 k( 13) = ( 0.2500000 0.2084559 -0.3848597), wk = 0.0666667 k( 14) = ( 0.2500000 0.4169118 -0.2881900), wk = 0.0666667 k( 15) = ( 0.2500000 0.4169118 -0.0474253), wk = 0.0666667 k( 16) = ( 0.2500000 0.4169118 -0.5289547), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2407647), wk = 0.0333333 k( 19) = ( -0.5000000 0.2084559 -0.1440950), wk = 0.0333333 k( 20) = ( -0.5000000 0.2084559 0.0966697), wk = 0.0333333 k( 21) = ( -0.5000000 0.2084559 -0.3848597), wk = 0.0333333 k( 22) = ( -0.5000000 0.4169118 -0.2881900), wk = 0.0333333 k( 23) = ( -0.5000000 0.4169118 -0.0474253), wk = 0.0333333 k( 24) = ( -0.5000000 0.4169118 -0.5289547), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 161027 G-vectors FFT dimensions: ( 64, 60, 108) Smooth grid: 121011 G-vectors FFT dimensions: ( 60, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 436, 190) NL pseudopotentials 1.06 Mb ( 218, 320) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2238) G-vector shells 0.02 Mb ( 2135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.06 Mb ( 436, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 1.86 Mb ( 320, 2, 190) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 157.96175, renormalised to 158.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 42.2 secs total energy = -1369.87284694 Ry Harris-Foulkes estimate = -1371.56385020 Ry estimated scf accuracy < 2.30608675 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.3 total cpu time spent up to now is 71.6 secs total energy = -1368.73473713 Ry Harris-Foulkes estimate = -1372.88121206 Ry estimated scf accuracy < 12.44192296 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.3 total cpu time spent up to now is 99.1 secs total energy = -1370.91018549 Ry Harris-Foulkes estimate = -1371.26714247 Ry estimated scf accuracy < 1.07213222 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.6 secs total energy = -1371.01722121 Ry Harris-Foulkes estimate = -1371.04261330 Ry estimated scf accuracy < 0.08691211 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-05, avg # of iterations = 4.2 total cpu time spent up to now is 146.9 secs total energy = -1371.02404385 Ry Harris-Foulkes estimate = -1371.04915874 Ry estimated scf accuracy < 0.11450076 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-05, avg # of iterations = 1.3 total cpu time spent up to now is 166.8 secs total energy = -1371.03167065 Ry Harris-Foulkes estimate = -1371.03309972 Ry estimated scf accuracy < 0.00474233 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 195.0 secs total energy = -1371.03126618 Ry Harris-Foulkes estimate = -1371.03338171 Ry estimated scf accuracy < 0.01218334 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 1.3 total cpu time spent up to now is 215.2 secs total energy = -1371.03235407 Ry Harris-Foulkes estimate = -1371.03270669 Ry estimated scf accuracy < 0.00192430 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.0 total cpu time spent up to now is 235.6 secs total energy = -1371.03252226 Ry Harris-Foulkes estimate = -1371.03255308 Ry estimated scf accuracy < 0.00021490 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 255.5 secs total energy = -1371.03254100 Ry Harris-Foulkes estimate = -1371.03254226 Ry estimated scf accuracy < 0.00001182 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 281.4 secs total energy = -1371.03253978 Ry Harris-Foulkes estimate = -1371.03254334 Ry estimated scf accuracy < 0.00001809 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 301.1 secs total energy = -1371.03254156 Ry Harris-Foulkes estimate = -1371.03254270 Ry estimated scf accuracy < 0.00000794 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 320.7 secs total energy = -1371.03254218 Ry Harris-Foulkes estimate = -1371.03254222 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 340.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15141 PWs) bands (ev): -46.2981 -46.2981 -46.2976 -46.2976 -46.2972 -46.2972 -46.2969 -46.2969 -46.0398 -46.0398 -46.0397 -46.0397 -19.5295 -19.5295 -19.4875 -19.4875 -19.2847 -19.2847 -19.2540 -19.2540 -18.9612 -18.9612 -18.8970 -18.8970 -18.8721 -18.8721 -18.8638 -18.8638 -18.7084 -18.7084 -18.6911 -18.6911 -18.6405 -18.6405 -18.5834 -18.5834 -18.3220 -18.3220 -18.3054 -18.3054 -18.2772 -18.2772 -18.2227 -18.2227 -18.1688 -18.1688 -18.1501 -18.1501 -18.1139 -18.1139 -18.0919 -18.0919 -18.0771 -18.0771 -18.0585 -18.0585 -18.0211 -18.0211 -18.0010 -18.0010 -17.9327 -17.9327 -17.8981 -17.8981 -17.7975 -17.7975 -17.7765 -17.7765 -17.7545 -17.7545 -17.7397 -17.7397 -2.8200 -2.8200 -2.5616 -2.5616 -2.3304 -2.3304 -2.1018 -2.1018 -1.9710 -1.9710 -1.9468 -1.9468 -1.8292 -1.8292 -1.6867 -1.6867 -1.5709 -1.5709 -1.4978 -1.4978 -1.4581 -1.4581 -1.4442 -1.4442 -1.4168 -1.4168 -1.3516 -1.3516 -1.3292 -1.3292 -1.2973 -1.2973 -1.2075 -1.2075 -1.1105 -1.1105 -0.3056 -0.3056 -0.1891 -0.1891 -0.0284 -0.0284 0.1788 0.1788 0.2451 0.2451 0.3019 0.3019 0.5018 0.5018 0.5771 0.5771 0.6398 0.6398 0.6735 0.6735 0.6784 0.6784 0.6999 0.6999 0.7512 0.7512 0.7773 0.7773 0.7909 0.7909 0.8158 0.8158 0.8387 0.8387 0.8718 0.8718 2.3467 2.3467 2.4166 2.4166 2.4624 2.4624 2.5175 2.5175 2.5743 2.5743 2.6444 2.6444 4.3023 4.3023 4.4609 4.4609 4.4748 4.4748 4.5380 4.5380 7.9245 7.9245 10.8402 10.8402 11.2342 11.2342 12.4674 12.4674 12.8287 12.8287 12.8469 12.8469 13.3775 13.3775 14.0296 14.0296 14.3454 14.3454 14.3558 14.3558 14.5576 14.5576 14.9812 14.9817 15.0202 15.0202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0105 0.0105 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2408 ( 15124 PWs) bands (ev): -46.2980 -46.2980 -46.2978 -46.2978 -46.2971 -46.2971 -46.2969 -46.2969 -46.0397 -46.0397 -46.0397 -46.0397 -19.5579 -19.5579 -19.5405 -19.5405 -19.2099 -19.2099 -19.1782 -19.1782 -18.9909 -18.9909 -18.9367 -18.9367 -18.8709 -18.8709 -18.8504 -18.8504 -18.7135 -18.7135 -18.7043 -18.7043 -18.6226 -18.6226 -18.5935 -18.5935 -18.3137 -18.3137 -18.3067 -18.3067 -18.2596 -18.2596 -18.2335 -18.2335 -18.1619 -18.1619 -18.1478 -18.1478 -18.1171 -18.1171 -18.0935 -18.0935 -18.0709 -18.0709 -18.0525 -18.0525 -18.0348 -18.0348 -18.0261 -18.0261 -17.9188 -17.9188 -17.9015 -17.9015 -17.7940 -17.7940 -17.7832 -17.7832 -17.7528 -17.7528 -17.7452 -17.7452 -2.7228 -2.7228 -2.5727 -2.5727 -2.3112 -2.3112 -2.1660 -2.1660 -1.9487 -1.9487 -1.9368 -1.9368 -1.7623 -1.7623 -1.7255 -1.7255 -1.5805 -1.5805 -1.5640 -1.5640 -1.4945 -1.4945 -1.4789 -1.4789 -1.3959 -1.3959 -1.3764 -1.3764 -1.3061 -1.3061 -1.2757 -1.2757 -1.2359 -1.2359 -1.1623 -1.1623 -0.1349 -0.1349 -0.0725 -0.0725 0.0489 0.0489 0.1688 0.1688 0.2036 0.2036 0.2157 0.2157 0.3838 0.3838 0.3919 0.3919 0.6575 0.6575 0.6607 0.6607 0.7010 0.7010 0.7112 0.7112 0.7703 0.7703 0.7780 0.7780 0.7968 0.7968 0.8261 0.8261 0.8604 0.8604 0.8726 0.8726 2.3918 2.3918 2.4361 2.4361 2.4681 2.4681 2.4951 2.4951 2.5765 2.5765 2.6170 2.6170 4.3733 4.3733 4.4646 4.4646 4.4710 4.4710 4.4934 4.4934 8.3723 8.3723 9.5206 9.5206 12.5255 12.5255 12.6129 12.6129 12.8361 12.8361 13.0514 13.0514 13.2163 13.2163 13.5883 13.5883 13.7475 13.7475 14.3587 14.3587 14.6995 14.6995 15.0902 15.0902 15.2905 15.2905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8697 0.8697 0.0081 0.0081 0.0051 0.0051 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.1441 ( 15134 PWs) bands (ev): -46.2980 -46.2980 -46.2976 -46.2976 -46.2973 -46.2973 -46.2970 -46.2970 -46.0398 -46.0398 -46.0397 -46.0397 -19.5524 -19.5524 -19.5138 -19.5138 -19.2462 -19.2462 -19.2302 -19.2302 -18.9661 -18.9661 -18.8958 -18.8958 -18.8766 -18.8766 -18.8462 -18.8462 -18.7534 -18.7534 -18.6761 -18.6761 -18.6156 -18.6156 -18.5967 -18.5967 -18.3186 -18.3186 -18.2989 -18.2989 -18.2648 -18.2648 -18.2278 -18.2278 -18.1615 -18.1615 -18.1478 -18.1478 -18.1192 -18.1192 -18.0858 -18.0858 -18.0763 -18.0763 -18.0616 -18.0616 -18.0264 -18.0264 -18.0060 -18.0060 -17.9349 -17.9349 -17.9029 -17.9029 -17.8036 -17.8036 -17.7812 -17.7812 -17.7572 -17.7572 -17.7402 -17.7402 -2.7603 -2.7603 -2.5739 -2.5739 -2.2668 -2.2668 -2.1193 -2.1193 -1.9415 -1.9415 -1.8883 -1.8883 -1.7618 -1.7618 -1.7230 -1.7230 -1.6448 -1.6448 -1.6137 -1.6137 -1.5435 -1.5435 -1.5065 -1.5065 -1.3408 -1.3408 -1.3185 -1.3185 -1.2765 -1.2765 -1.2375 -1.2375 -1.1993 -1.1993 -1.1412 -1.1412 -0.1326 -0.1326 -0.0884 -0.0884 0.0174 0.0174 0.0816 0.0816 0.2153 0.2153 0.2881 0.2881 0.4320 0.4320 0.4406 0.4406 0.5111 0.5111 0.5343 0.5343 0.6255 0.6255 0.6788 0.6788 0.7185 0.7185 0.7471 0.7471 0.8215 0.8215 0.8431 0.8431 0.8976 0.8976 0.9366 0.9366 2.3941 2.3941 2.4487 2.4487 2.4785 2.4785 2.5020 2.5020 2.5886 2.5886 2.6270 2.6270 4.3582 4.3582 4.4563 4.4563 4.4567 4.4567 4.5197 4.5197 8.4070 8.4070 10.3208 10.3208 11.7396 11.7396 12.1276 12.1276 12.4141 12.4141 13.1594 13.1594 13.4269 13.4269 13.6460 13.6460 13.9904 13.9904 14.2092 14.2092 14.7024 14.7024 15.0938 15.0938 15.2315 15.2316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9531 0.9531 0.0148 0.0148 0.0143 0.0143 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2085 0.0967 ( 15125 PWs) bands (ev): -46.2980 -46.2980 -46.2976 -46.2976 -46.2973 -46.2973 -46.2969 -46.2969 -46.0398 -46.0398 -46.0397 -46.0397 -19.5336 -19.5336 -19.5165 -19.5165 -19.2699 -19.2699 -19.2308 -19.2308 -18.9608 -18.9608 -18.9025 -18.9025 -18.8725 -18.8725 -18.8532 -18.8532 -18.7339 -18.7339 -18.6972 -18.6972 -18.6075 -18.6075 -18.5913 -18.5913 -18.3178 -18.3178 -18.2938 -18.2938 -18.2725 -18.2725 -18.2260 -18.2260 -18.1622 -18.1622 -18.1449 -18.1449 -18.1307 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13.5698 13.5698 14.0337 14.0337 14.0818 14.0818 14.5162 14.5162 15.3101 15.3101 15.3306 15.3306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.9720 0.0200 0.0200 0.0089 0.0089 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2085-0.3849 ( 15117 PWs) bands (ev): -46.2978 -46.2978 -46.2978 -46.2978 -46.2971 -46.2971 -46.2971 -46.2971 -46.0397 -46.0397 -46.0397 -46.0397 -19.5719 -19.5719 -19.5554 -19.5554 -19.1807 -19.1807 -19.1635 -19.1635 -18.9881 -18.9881 -18.9538 -18.9538 -18.8716 -18.8716 -18.8380 -18.8380 -18.7410 -18.7410 -18.6938 -18.6938 -18.6154 -18.6154 -18.5930 -18.5930 -18.3148 -18.3148 -18.2933 -18.2933 -18.2528 -18.2528 -18.2355 -18.2355 -18.1572 -18.1572 -18.1437 -18.1437 -18.1127 -18.1127 -18.0995 -18.0995 -18.0731 -18.0731 -18.0532 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14.6891 14.7792 14.7792 15.3641 15.3641 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1006 0.1006 0.0292 0.0292 0.0057 0.0057 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169-0.2882 ( 15119 PWs) bands (ev): -46.2977 -46.2977 -46.2976 -46.2976 -46.2973 -46.2973 -46.2972 -46.2972 -46.0398 -46.0398 -46.0397 -46.0397 -19.5824 -19.5824 -19.5503 -19.5503 -19.1940 -19.1940 -19.1778 -19.1778 -18.9864 -18.9864 -18.8943 -18.8943 -18.8824 -18.8824 -18.8426 -18.8426 -18.7756 -18.7756 -18.6653 -18.6653 -18.6144 -18.6144 -18.6005 -18.6005 -18.3124 -18.3124 -18.2810 -18.2810 -18.2526 -18.2526 -18.2264 -18.2264 -18.1562 -18.1562 -18.1386 -18.1386 -18.1124 -18.1124 -18.0952 -18.0952 -18.0783 -18.0783 -18.0696 -18.0696 -18.0184 -18.0184 -18.0102 -18.0102 -17.9474 -17.9474 -17.9206 -17.9206 -17.8152 -17.8152 -17.7939 -17.7939 -17.7561 -17.7561 -17.7364 -17.7364 -2.6640 -2.6640 -2.6147 -2.6147 -2.1809 -2.1809 -2.1339 -2.1339 -1.9377 -1.9377 -1.8708 -1.8708 -1.7154 -1.7154 -1.7048 -1.7048 -1.6435 -1.6435 -1.6102 -1.6102 -1.5333 -1.5333 -1.5256 -1.5256 -1.3550 -1.3550 -1.3461 -1.3461 -1.2221 -1.2221 -1.2154 -1.2154 -1.1163 -1.1163 -1.0966 -1.0966 -0.2566 -0.2566 -0.1378 -0.1378 -0.0881 -0.0881 -0.0745 -0.0745 0.1248 0.1248 0.2572 0.2572 0.3933 0.3933 0.4469 0.4469 0.4741 0.4741 0.5035 0.5035 0.6235 0.6235 0.6777 0.6777 0.6898 0.6898 0.7425 0.7425 0.8385 0.8385 0.8581 0.8581 0.9512 0.9512 0.9796 0.9796 2.4153 2.4153 2.4394 2.4394 2.4794 2.4794 2.5066 2.5066 2.6116 2.6116 2.6345 2.6345 4.4239 4.4239 4.4333 4.4333 4.4662 4.4662 4.4920 4.4920 9.6103 9.6103 10.2142 10.2142 10.7447 10.7447 11.1667 11.1667 13.1576 13.1576 13.3581 13.3581 13.6896 13.6896 13.7363 13.7363 13.9879 13.9879 14.1437 14.1437 14.4053 14.4053 14.6954 14.6954 15.0354 15.0356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2191 0.2191 0.0502 0.0502 0.0490 0.0490 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169-0.5290 ( 15114 PWs) bands (ev): -46.2977 -46.2977 -46.2975 -46.2975 -46.2974 -46.2974 -46.2972 -46.2972 -46.0398 -46.0398 -46.0397 -46.0397 -19.5615 -19.5615 -19.5423 -19.5423 -19.2335 -19.2335 -19.1999 -19.1999 -18.9491 -18.9491 -18.9242 -18.9242 -18.8720 -18.8720 -18.8433 -18.8433 -18.7424 -18.7424 -18.7049 -18.7049 -18.6094 -18.6094 -18.5835 -18.5835 -18.3094 -18.3094 -18.2763 -18.2763 -18.2683 -18.2683 -18.2260 -18.2260 -18.1569 -18.1569 -18.1407 -18.1407 -18.1186 -18.1186 -18.0949 -18.0949 -18.0745 -18.0745 -18.0504 -18.0504 -18.0367 -18.0367 -18.0213 -18.0213 -17.9285 -17.9285 -17.9152 -17.9152 -17.8119 -17.8119 -17.7969 -17.7969 -17.7534 -17.7534 -17.7401 -17.7401 -2.6726 -2.6726 -2.6294 -2.6294 -2.1950 -2.1950 -2.1555 -2.1555 -1.9445 -1.9445 -1.8764 -1.8764 -1.7189 -1.7189 -1.6992 -1.6992 -1.5921 -1.5921 -1.5800 -1.5800 -1.5507 -1.5507 -1.4991 -1.4991 -1.4239 -1.4239 -1.3402 -1.3402 -1.2057 -1.2057 -1.1746 -1.1746 -1.1398 -1.1398 -1.1164 -1.1164 -0.2511 -0.2511 -0.1075 -0.1075 -0.0237 -0.0237 -0.0109 -0.0109 0.1199 0.1199 0.2578 0.2578 0.3356 0.3356 0.3859 0.3859 0.4817 0.4817 0.5012 0.5012 0.6321 0.6321 0.6781 0.6781 0.7059 0.7059 0.7448 0.7448 0.8168 0.8168 0.8311 0.8311 0.9495 0.9495 0.9848 0.9848 2.4040 2.4040 2.4565 2.4565 2.4838 2.4838 2.5083 2.5083 2.6106 2.6106 2.6364 2.6364 4.4160 4.4160 4.4404 4.4404 4.4583 4.4583 4.4884 4.4884 9.3696 9.3696 10.4132 10.4132 10.7179 10.7179 11.5846 11.5846 12.8501 12.8501 13.1286 13.1286 13.4944 13.4944 13.7554 13.7554 13.8881 13.8881 14.1083 14.1083 14.3415 14.3415 14.8107 14.8107 15.1862 15.1874 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2252 0.2252 0.0460 0.0460 0.0127 0.0127 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 15154 PWs) bands (ev): -46.2980 -46.2980 -46.2975 -46.2975 -46.2974 -46.2974 -46.2970 -46.2970 -46.0398 -46.0398 -46.0397 -46.0397 -19.5425 -19.5425 -19.5202 -19.5202 -19.2695 -19.2695 -19.2548 -19.2548 -18.9657 -18.9657 -18.9505 -18.9505 -18.8178 -18.8178 -18.8002 -18.8002 -18.6926 -18.6926 -18.6850 -18.6850 -18.6304 -18.6304 -18.6167 -18.6167 -18.3095 -18.3095 -18.2940 -18.2940 -18.2787 -18.2787 -18.2246 -18.2246 -18.1626 -18.1626 -18.1401 -18.1401 -18.1296 -18.1296 -18.0922 -18.0922 -18.0761 -18.0761 -18.0651 -18.0651 -18.0320 -18.0320 -18.0123 -18.0123 -17.9263 -17.9263 -17.9009 -17.9009 -17.7993 -17.7993 -17.7848 -17.7848 -17.7620 -17.7620 -17.7480 -17.7480 -2.7658 -2.7658 -2.5837 -2.5837 -2.2790 -2.2790 -2.1033 -2.1033 -1.9167 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.0404 0.0404 0.0181 0.0181 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2408 ( 15151 PWs) bands (ev): -46.2979 -46.2979 -46.2977 -46.2977 -46.2972 -46.2972 -46.2971 -46.2971 -46.0398 -46.0398 -46.0397 -46.0397 -19.5718 -19.5718 -19.5609 -19.5609 -19.2107 -19.2107 -19.1843 -19.1843 -18.9878 -18.9878 -18.9588 -18.9588 -18.8176 -18.8176 -18.8072 -18.8072 -18.7050 -18.7050 -18.6959 -18.6959 -18.6327 -18.6327 -18.6159 -18.6159 -18.3011 -18.3011 -18.2927 -18.2927 -18.2666 -18.2666 -18.2281 -18.2281 -18.1543 -18.1543 -18.1338 -18.1338 -18.1242 -18.1242 -18.0941 -18.0941 -18.0769 -18.0769 -18.0650 -18.0650 -18.0432 -18.0432 -18.0224 -18.0224 -17.9245 -17.9245 -17.9100 -17.9100 -17.8030 -17.8030 -17.7870 -17.7870 -17.7610 -17.7610 -17.7490 -17.7490 -2.6902 -2.6902 -2.5886 -2.5886 -2.2504 -2.2504 -2.1395 -2.1395 -1.9103 -1.9103 -1.8899 -1.8899 -1.7736 -1.7736 -1.6918 -1.6918 -1.5992 -1.5992 -1.5703 -1.5703 -1.5387 -1.5387 -1.4688 -1.4688 -1.4454 -1.4454 -1.3646 -1.3646 -1.3545 -1.3545 -1.2694 -1.2694 -1.1554 -1.1554 -1.0968 -1.0968 -0.2432 -0.2432 -0.0498 -0.0498 0.0680 0.0680 0.1218 0.1218 0.2207 0.2207 0.2837 0.2837 0.3449 0.3449 0.3903 0.3903 0.4354 0.4354 0.5006 0.5006 0.6839 0.6839 0.6979 0.6979 0.7326 0.7326 0.7512 0.7512 0.8291 0.8291 0.8434 0.8434 0.9022 0.9022 0.9202 0.9202 2.4051 2.4051 2.4410 2.4410 2.4801 2.4801 2.5039 2.5039 2.5986 2.5986 2.6267 2.6267 4.4109 4.4109 4.4442 4.4442 4.4517 4.4517 4.4970 4.4970 8.7994 8.7994 9.8593 9.8593 11.3454 11.3454 11.9476 11.9476 12.9457 12.9457 13.2486 13.2486 13.6401 13.6401 13.7836 13.7837 14.0256 14.0256 14.3838 14.3838 14.6816 14.6816 14.8377 14.8377 15.1317 15.1317 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2085-0.1441 ( 15141 PWs) bands (ev): -46.2979 -46.2979 -46.2976 -46.2976 -46.2973 -46.2973 -46.2971 -46.2971 -46.0398 -46.0398 -46.0397 -46.0397 -19.5589 -19.5589 -19.5333 -19.5333 -19.2477 -19.2477 -19.2276 -19.2276 -18.9693 -18.9693 -18.9507 -18.9507 -18.8398 -18.8398 -18.7775 -18.7775 -18.7576 -18.7576 -18.6397 -18.6397 -18.6247 -18.6247 -18.6147 -18.6147 -18.3064 -18.3064 -18.2929 -18.2929 -18.2744 -18.2744 -18.2307 -18.2307 -18.1590 -18.1590 -18.1408 -18.1408 -18.1242 -18.1242 -18.0902 -18.0902 -18.0787 -18.0787 -18.0667 -18.0667 -18.0424 -18.0424 -18.0136 -18.0136 -17.9276 -17.9276 -17.9005 -17.9005 -17.8005 -17.8005 -17.7818 -17.7818 -17.7642 -17.7642 -17.7489 -17.7489 -2.7204 -2.7204 -2.5915 -2.5915 -2.2260 -2.2260 -2.1149 -2.1149 -1.9458 -1.9458 -1.8982 -1.8982 -1.8229 -1.8229 -1.7051 -1.7051 -1.6515 -1.6515 -1.5845 -1.5845 -1.4963 -1.4963 -1.4630 -1.4630 -1.3595 -1.3595 -1.3254 -1.3254 -1.2902 -1.2902 -1.2112 -1.2112 -1.1536 -1.1536 -1.0755 -1.0755 -0.1769 -0.1769 -0.0810 -0.0810 0.0414 0.0414 0.1224 0.1224 0.2292 0.2292 0.3043 0.3043 0.3422 0.3422 0.3728 0.3728 0.4052 0.4052 0.4872 0.4872 0.5181 0.5181 0.5543 0.5543 0.7259 0.7259 0.7572 0.7572 0.8217 0.8217 0.8444 0.8444 0.9512 0.9512 0.9583 0.9583 2.3943 2.3943 2.4512 2.4512 2.4895 2.4895 2.5229 2.5229 2.6134 2.6134 2.6401 2.6401 4.3750 4.3750 4.4234 4.4234 4.4543 4.4543 4.5144 4.5144 8.8403 8.8403 10.5986 10.5986 11.3676 11.3676 12.0187 12.0187 12.3130 12.3130 12.6490 12.6490 13.0886 13.0886 13.7235 13.7235 14.0797 14.0797 14.1977 14.1977 14.5881 14.5881 15.1311 15.1311 15.3795 15.3796 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2085 0.0967 ( 15137 PWs) bands (ev): -46.2979 -46.2979 -46.2975 -46.2975 -46.2974 -46.2974 -46.2970 -46.2970 -46.0398 -46.0398 -46.0397 -46.0397 -19.5435 -19.5435 -19.5336 -19.5336 -19.2618 -19.2618 -19.2357 -19.2357 -18.9710 -18.9710 -18.9448 -18.9448 -18.8542 -18.8542 -18.7817 -18.7817 -18.7356 -18.7356 -18.6630 -18.6630 -18.6167 -18.6167 -18.5996 -18.5996 -18.3076 -18.3076 -18.2919 -18.2919 -18.2737 -18.2737 -18.2294 -18.2294 -18.1570 -18.1570 -18.1393 -18.1393 -18.1326 -18.1326 -18.0960 -18.0960 -18.0794 -18.0794 -18.0644 -18.0644 -18.0502 -18.0502 -18.0076 -18.0076 -17.9189 -17.9189 -17.8996 -17.8996 -17.7950 -17.7950 -17.7870 -17.7870 -17.7626 -17.7626 -17.7511 -17.7511 -2.7357 -2.7357 -2.6010 -2.6010 -2.2358 -2.2358 -2.1111 -2.1111 -1.9409 -1.9409 -1.8907 -1.8907 -1.8028 -1.8028 -1.7155 -1.7155 -1.6216 -1.6216 -1.5599 -1.5599 -1.5444 -1.5444 -1.4352 -1.4352 -1.3964 -1.3964 -1.3309 -1.3309 -1.2876 -1.2876 -1.2095 -1.2095 -1.1548 -1.1548 -1.0690 -1.0690 -0.1357 -0.1357 -0.0933 -0.0933 0.0865 0.0865 0.0979 0.0979 0.2434 0.2434 0.2741 0.2741 0.3269 0.3269 0.3591 0.3591 0.4150 0.4150 0.4811 0.4811 0.5098 0.5098 0.5513 0.5513 0.7395 0.7395 0.7514 0.7514 0.8236 0.8236 0.8435 0.8435 0.9461 0.9461 0.9711 0.9711 2.3863 2.3863 2.4610 2.4610 2.4844 2.4844 2.5283 2.5283 2.6077 2.6077 2.6436 2.6436 4.3648 4.3648 4.4165 4.4165 4.4632 4.4632 4.5189 4.5189 8.7644 8.7644 10.8206 10.8206 11.3493 11.3493 11.8773 11.8773 12.3071 12.3071 12.6830 12.6830 13.2908 13.2908 13.5996 13.5996 13.6522 13.6522 14.2953 14.2953 14.5062 14.5062 15.1842 15.1842 15.5779 15.5779 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9261 0.9261 0.2178 0.2178 0.0089 0.0089 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2085-0.3849 ( 15129 PWs) bands (ev): -46.2977 -46.2977 -46.2977 -46.2977 -46.2972 -46.2972 -46.2972 -46.2972 -46.0398 -46.0398 -46.0397 -46.0397 -19.5799 -19.5799 -19.5685 -19.5685 -19.1865 -19.1865 -19.1745 -19.1745 -18.9811 -18.9811 -18.9611 -18.9611 -18.8732 -18.8732 -18.7685 -18.7685 -18.7528 -18.7528 -18.6628 -18.6628 -18.6326 -18.6326 -18.6040 -18.6040 -18.3023 -18.3023 -18.2862 -18.2862 -18.2635 -18.2635 -18.2348 -18.2348 -18.1491 -18.1491 -18.1339 -18.1339 -18.1187 -18.1187 -18.1015 -18.1015 -18.0821 -18.0821 -18.0588 -18.0588 -18.0454 -18.0454 -18.0283 -18.0283 -17.9261 -17.9261 -17.9080 -17.9080 -17.8032 -17.8032 -17.7864 -17.7864 -17.7622 -17.7622 -17.7501 -17.7501 -2.6329 -2.6329 -2.6141 -2.6141 -2.1939 -2.1939 -2.1469 -2.1469 -1.9361 -1.9361 -1.9219 -1.9219 -1.7448 -1.7448 -1.6849 -1.6849 -1.6422 -1.6422 -1.5969 -1.5969 -1.5610 -1.5610 -1.5083 -1.5083 -1.4264 -1.4264 -1.2964 -1.2964 -1.2603 -1.2603 -1.2295 -1.2295 -1.1821 -1.1821 -1.0741 -1.0741 -0.2116 -0.2116 -0.0597 -0.0597 0.0437 0.0437 0.1524 0.1524 0.2436 0.2436 0.2674 0.2674 0.3336 0.3336 0.3827 0.3827 0.4034 0.4034 0.4326 0.4326 0.4783 0.4783 0.5966 0.5966 0.7207 0.7207 0.7787 0.7787 0.8405 0.8405 0.8550 0.8550 0.9442 0.9442 0.9698 0.9698 2.4270 2.4270 2.4488 2.4488 2.4848 2.4848 2.5064 2.5064 2.6106 2.6106 2.6299 2.6299 4.4221 4.4221 4.4274 4.4274 4.4703 4.4703 4.4750 4.4750 9.4276 9.4276 9.6135 9.6135 11.7215 11.7215 11.7801 11.7801 12.4315 12.4315 12.5441 12.5441 13.6959 13.6959 13.9150 13.9150 14.0014 14.0014 14.0753 14.0753 14.8440 14.8440 15.0112 15.0112 15.1621 15.1621 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1563 0.1563 0.1115 0.1115 0.0053 0.0053 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169-0.2882 ( 15111 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0397 -46.0397 -19.5789 -19.5789 -19.5575 -19.5575 -19.2031 -19.2031 -19.1867 -19.1867 -18.9693 -18.9693 -18.9438 -18.9438 -18.8693 -18.8693 -18.8310 -18.8310 -18.7393 -18.7393 -18.6719 -18.6719 -18.6020 -18.6020 -18.5875 -18.5875 -18.3038 -18.3038 -18.2860 -18.2860 -18.2597 -18.2597 -18.2445 -18.2445 -18.1495 -18.1495 -18.1366 -18.1366 -18.1213 -18.1213 -18.0977 -18.0977 -18.0790 -18.0790 -18.0653 -18.0653 -18.0475 -18.0475 -18.0175 -18.0175 -17.9322 -17.9322 -17.9072 -17.9072 -17.8033 -17.8033 -17.7884 -17.7884 -17.7597 -17.7597 -17.7470 -17.7470 -2.6400 -2.6400 -2.6052 -2.6052 -2.1693 -2.1693 -2.1203 -2.1203 -1.9916 -1.9916 -1.9685 -1.9685 -1.7721 -1.7721 -1.6823 -1.6823 -1.6321 -1.6321 -1.6066 -1.6066 -1.5288 -1.5288 -1.4711 -1.4711 -1.3122 -1.3122 -1.2685 -1.2685 -1.1979 -1.1979 -1.1771 -1.1771 -1.1404 -1.1404 -1.0444 -1.0444 -0.2192 -0.2192 -0.0280 -0.0280 -0.0144 -0.0144 0.0196 0.0196 0.1222 0.1222 0.1843 0.1843 0.3214 0.3214 0.3440 0.3440 0.3882 0.3882 0.4211 0.4211 0.4522 0.4522 0.5485 0.5485 0.7094 0.7094 0.7675 0.7675 0.8409 0.8409 0.8596 0.8596 0.9829 0.9829 1.0093 1.0093 2.4178 2.4178 2.4383 2.4383 2.4940 2.4940 2.5255 2.5255 2.6370 2.6370 2.6530 2.6530 4.3879 4.3879 4.4075 4.4075 4.4715 4.4715 4.4916 4.4916 9.9631 9.9631 10.5079 10.5079 11.0230 11.0230 11.4045 11.4045 12.2575 12.2575 12.4559 12.4559 13.0489 13.0489 13.2698 13.2698 13.8328 13.8328 14.5116 14.5116 14.8606 14.8606 14.9122 14.9122 15.4420 15.4421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6958 0.6958 0.3506 0.3506 0.0049 0.0049 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169-0.0474 ( 15126 PWs) bands (ev): -46.2977 -46.2977 -46.2976 -46.2976 -46.2973 -46.2973 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0.3792 0.3792 0.4046 0.4046 0.4915 0.4915 0.5542 0.5542 0.7136 0.7136 0.7468 0.7468 0.8244 0.8244 0.8407 0.8407 0.9907 0.9907 0.9947 0.9947 2.3831 2.3831 2.4224 2.4224 2.5127 2.5127 2.5493 2.5493 2.6416 2.6416 2.6578 2.6578 4.3537 4.3537 4.3743 4.3743 4.4847 4.4847 4.5111 4.5111 9.5332 9.5332 10.6489 10.6489 11.5843 11.5843 11.7966 11.7966 12.2384 12.2384 12.5634 12.5634 12.6698 12.6698 13.1456 13.1456 13.3989 13.3989 13.8709 13.8709 14.6890 14.6890 15.1808 15.1808 15.2773 15.2773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9659 0.9659 0.8614 0.8614 0.0019 0.0019 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169-0.5290 ( 15116 PWs) bands (ev): -46.2977 -46.2977 -46.2975 -46.2975 -46.2974 -46.2974 -46.2972 -46.2972 -46.0398 -46.0398 -46.0397 -46.0397 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0.5412 0.7157 0.7157 0.7582 0.7582 0.8300 0.8300 0.8587 0.8587 0.9843 0.9843 1.0103 1.0103 2.3967 2.3967 2.4394 2.4394 2.5031 2.5031 2.5339 2.5339 2.6367 2.6367 2.6559 2.6559 4.3738 4.3738 4.3925 4.3925 4.4768 4.4768 4.5031 4.5031 9.7282 9.7282 10.7147 10.7147 11.0007 11.0007 11.7634 11.7634 12.0584 12.0584 12.7502 12.7502 12.8661 12.8661 13.2179 13.2179 13.5676 13.5676 14.0083 14.0083 14.7912 14.7912 15.3332 15.3332 15.4901 15.4901 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8659 0.8659 0.6201 0.6201 0.0033 0.0033 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 15160 PWs) bands (ev): -46.2977 -46.2977 -46.2977 -46.2977 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0398 -46.0398 -19.5506 -19.5506 -19.5506 -19.5506 -19.2596 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0.8344 0.8344 0.9381 0.9381 0.9381 0.9381 2.4403 2.4403 2.4403 2.4403 2.4975 2.4975 2.4975 2.4975 2.6324 2.6324 2.6324 2.6324 4.4266 4.4266 4.4266 4.4266 4.4584 4.4584 4.4584 4.4584 9.5906 9.5906 9.5906 9.5906 11.6969 11.6969 11.6969 11.6969 12.4692 12.4692 12.4692 12.4692 13.5561 13.5561 13.5561 13.5561 14.1898 14.1898 14.1898 14.1898 14.6235 14.6235 14.6235 14.6235 15.7604 15.7604 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1175 0.1175 0.1175 0.1175 0.0127 0.0127 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2408 ( 15126 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0398 -46.0398 -19.5826 -19.5826 -19.5819 -19.5819 -19.2020 -19.2020 -19.2004 -19.2004 -18.9821 -18.9821 -18.9779 -18.9779 -18.7611 -18.7611 -18.7580 -18.7580 -18.6893 -18.6893 -18.6829 -18.6829 -18.6579 -18.6579 -18.6486 -18.6486 -18.2874 -18.2874 -18.2846 -18.2846 -18.2635 -18.2635 -18.2245 -18.2245 -18.1419 -18.1419 -18.1391 -18.1391 -18.1219 -18.1219 -18.0996 -18.0996 -18.0971 -18.0971 -18.0745 -18.0745 -18.0207 -18.0207 -18.0190 -18.0190 -17.9337 -17.9337 -17.9323 -17.9323 -17.8175 -17.8175 -17.7974 -17.7974 -17.7599 -17.7599 -17.7477 -17.7477 -2.6341 -2.6341 -2.6331 -2.6331 -2.1531 -2.1531 -2.1510 -2.1510 -1.9069 -1.9069 -1.9056 -1.9056 -1.6686 -1.6686 -1.6670 -1.6670 -1.6103 -1.6103 -1.6092 -1.6092 -1.5257 -1.5257 -1.5221 -1.5221 -1.3889 -1.3889 -1.3827 -1.3827 -1.2842 -1.2842 -1.2718 -1.2718 -1.0968 -1.0968 -1.0953 -1.0953 -0.2583 -0.2583 -0.2533 -0.2533 0.0215 0.0215 0.0282 0.0282 0.2233 0.2233 0.2263 0.2263 0.3529 0.3529 0.3539 0.3539 0.4661 0.4661 0.4760 0.4760 0.6734 0.6734 0.6768 0.6768 0.7242 0.7242 0.7313 0.7313 0.8332 0.8332 0.8415 0.8415 0.9264 0.9264 0.9368 0.9368 2.4211 2.4211 2.4237 2.4237 2.4858 2.4858 2.5009 2.5009 2.6294 2.6294 2.6444 2.6444 4.4239 4.4239 4.4250 4.4250 4.4746 4.4746 4.4766 4.4766 9.9026 9.9026 9.9027 9.9027 10.7643 10.7643 10.7646 10.7646 13.5101 13.5101 13.5111 13.5111 13.7237 13.7237 13.7255 13.7255 14.0925 14.0925 14.0937 14.0937 14.6830 14.6830 14.6843 14.6843 15.1129 15.1146 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 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4.3827 4.3827 4.3854 4.3854 4.4854 4.4854 4.4887 4.4887 9.9494 9.9494 9.9494 9.9494 11.3697 11.3697 11.3701 11.3701 12.6963 12.6963 12.6986 12.6986 13.2029 13.2029 13.2053 13.2053 13.6738 13.6738 13.6757 13.6757 15.1816 15.1816 15.1848 15.1849 15.5286 15.5293 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 1.0000 1.0000 1.0000 1.0000 1.0000 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9.8876 9.8877 9.8877 11.5707 11.5707 11.5710 11.5710 12.6594 12.6594 12.6608 12.6608 12.9492 12.9492 12.9496 12.9496 13.7781 13.7781 13.7799 13.7799 15.0797 15.0797 15.0805 15.0805 15.5604 15.5611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8696 0.8696 0.8464 0.8464 0.0011 0.0011 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2085-0.3849 ( 15150 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2974 -46.2974 -46.2974 -46.2974 -46.0398 -46.0398 -46.0398 -46.0398 -19.5847 -19.5847 -19.5840 -19.5840 -19.1875 -19.1875 -19.1863 -19.1863 -18.9856 -18.9856 -18.9803 -18.9803 -18.7887 -18.7887 -18.7790 -18.7790 -18.7144 -18.7144 -18.7025 -18.7025 -18.6180 -18.6180 -18.6124 -18.6124 -18.2845 -18.2845 -18.2833 -18.2833 -18.2675 -18.2675 -18.2377 -18.2377 -18.1372 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12.8854 12.8872 12.8872 13.2731 13.2731 13.2763 13.2763 14.3556 14.3556 14.3558 14.3558 14.6861 14.6861 14.6874 14.6874 15.4718 15.4729 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4332 0.4332 0.4161 0.4161 0.0024 0.0024 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4169-0.2882 ( 15140 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0398 -46.0398 -19.5701 -19.5701 -19.5699 -19.5699 -19.2036 -19.2036 -19.2033 -19.2033 -18.9754 -18.9754 -18.9737 -18.9737 -18.7926 -18.7926 -18.7829 -18.7829 -18.7611 -18.7611 -18.7494 -18.7494 -18.5683 -18.5683 -18.5660 -18.5660 -18.2904 -18.2904 -18.2850 -18.2850 -18.2693 -18.2693 -18.2638 -18.2638 -18.1430 -18.1430 -18.1409 -18.1409 -18.1204 -18.1204 -18.1182 -18.1182 -18.0862 -18.0862 -18.0813 -18.0813 -18.0248 -18.0248 -18.0226 -18.0226 -17.9172 -17.9172 -17.9089 -17.9089 -17.7975 -17.7975 -17.7892 -17.7892 -17.7572 -17.7572 -17.7546 -17.7546 -2.6071 -2.6071 -2.6070 -2.6070 -2.1490 -2.1490 -2.1488 -2.1488 -2.0219 -2.0219 -2.0211 -2.0211 -1.7855 -1.7855 -1.7825 -1.7825 -1.5865 -1.5865 -1.5833 -1.5833 -1.4575 -1.4575 -1.4559 -1.4559 -1.2555 -1.2555 -1.2547 -1.2547 -1.1275 -1.1275 -1.1266 -1.1266 -1.0687 -1.0687 -1.0665 -1.0665 -0.0797 -0.0797 -0.0753 -0.0753 0.0161 0.0161 0.0186 0.0186 0.0898 0.0898 0.0937 0.0937 0.2343 0.2343 0.2378 0.2378 0.3654 0.3654 0.3715 0.3715 0.4480 0.4480 0.4534 0.4534 0.7525 0.7525 0.7565 0.7565 0.8439 0.8439 0.8449 0.8449 0.9992 0.9992 1.0021 1.0021 2.4169 2.4169 2.4363 2.4363 2.4951 2.4951 2.5292 2.5292 2.6637 2.6637 2.6787 2.6787 4.3637 4.3637 4.3655 4.3655 4.4860 4.4860 4.4882 4.4882 10.8625 10.8625 10.8629 10.8629 11.3157 11.3157 11.3158 11.3158 11.8343 11.8343 11.8358 11.8358 12.3523 12.3523 12.3531 12.3531 14.3499 14.3499 14.3517 14.3517 15.0033 15.0033 15.0044 15.0044 15.7116 15.7119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.9221 0.9221 0.0017 0.0017 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4169-0.0474 ( 15130 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0398 -46.0398 -19.5303 -19.5303 -19.5299 -19.5299 -19.2706 -19.2706 -19.2701 -19.2701 -18.9803 -18.9803 -18.9781 -18.9781 -18.7705 -18.7705 -18.7680 -18.7680 -18.7393 -18.7393 -18.7366 -18.7366 -18.5696 -18.5696 -18.5678 -18.5678 -18.2930 -18.2930 -18.2838 -18.2838 -18.2748 -18.2748 -18.2714 -18.2714 -18.1502 -18.1502 -18.1447 -18.1447 -18.1205 -18.1205 -18.1197 -18.1197 -18.0926 -18.0926 -18.0827 -18.0827 -18.0240 -18.0240 -18.0227 -18.0227 -17.9170 -17.9170 -17.8920 -17.8920 -17.7941 -17.7941 -17.7854 -17.7854 -17.7549 -17.7549 -17.7503 -17.7503 -2.6831 -2.6831 -2.6820 -2.6820 -2.1537 -2.1537 -2.1504 -2.1504 -2.0323 -2.0323 -2.0294 -2.0294 -1.7680 -1.7680 -1.7652 -1.7652 -1.4745 -1.4745 -1.4739 -1.4739 -1.4124 -1.4124 -1.4100 -1.4100 -1.2694 -1.2694 -1.2691 -1.2691 -1.1504 -1.1504 -1.1499 -1.1499 -1.0645 -1.0645 -1.0610 -1.0610 -0.2281 -0.2281 -0.2247 -0.2247 -0.0178 -0.0178 -0.0127 -0.0127 0.0803 0.0803 0.0890 0.0890 0.2899 0.2899 0.3004 0.3004 0.4085 0.4085 0.4128 0.4128 0.5712 0.5712 0.5784 0.5784 0.7088 0.7088 0.7124 0.7124 0.8306 0.8306 0.8309 0.8309 0.9984 0.9984 1.0019 1.0019 2.3572 2.3572 2.3856 2.3856 2.5186 2.5186 2.5670 2.5670 2.6659 2.6659 2.6901 2.6901 4.3184 4.3184 4.3213 4.3213 4.5122 4.5122 4.5170 4.5170 10.5241 10.5241 10.5244 10.5244 11.4672 11.4672 11.4685 11.4685 12.2655 12.2655 12.2660 12.2660 12.8781 12.8781 12.8789 12.8789 13.2279 13.2279 13.2329 13.2329 14.5357 14.5357 14.5366 14.5366 15.9180 15.9182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9967 0.9967 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4169-0.5290 ( 15138 PWs) bands (ev): -46.2976 -46.2976 -46.2976 -46.2976 -46.2973 -46.2973 -46.2973 -46.2973 -46.0398 -46.0398 -46.0398 -46.0398 -19.5562 -19.5562 -19.5557 -19.5557 -19.2271 -19.2271 -19.2265 -19.2265 -18.9818 -18.9818 -18.9780 -18.9780 -18.7889 -18.7889 -18.7784 -18.7784 -18.7461 -18.7461 -18.7377 -18.7377 -18.5728 -18.5728 -18.5674 -18.5674 -18.2899 -18.2899 -18.2867 -18.2867 -18.2666 -18.2666 -18.2660 -18.2660 -18.1439 -18.1439 -18.1402 -18.1402 -18.1199 -18.1199 -18.1187 -18.1187 -18.1002 -18.1002 -18.0819 -18.0819 -18.0212 -18.0212 -18.0201 -18.0201 -17.9200 -17.9200 -17.9006 -17.9006 -17.7940 -17.7940 -17.7924 -17.7924 -17.7566 -17.7566 -17.7502 -17.7502 -2.6463 -2.6463 -2.6451 -2.6451 -2.1413 -2.1413 -2.1400 -2.1400 -2.0004 -2.0004 -1.9989 -1.9989 -1.8062 -1.8062 -1.8024 -1.8024 -1.5447 -1.5447 -1.5417 -1.5417 -1.4389 -1.4389 -1.4384 -1.4384 -1.2552 -1.2552 -1.2547 -1.2547 -1.1554 -1.1554 -1.1533 -1.1533 -1.0639 -1.0639 -1.0607 -1.0607 -0.1034 -0.1034 -0.1012 -0.1012 0.0049 0.0049 0.0119 0.0119 0.0786 0.0786 0.0889 0.0889 0.2618 0.2618 0.2755 0.2755 0.3446 0.3446 0.3446 0.3446 0.4927 0.4927 0.4986 0.4986 0.7350 0.7350 0.7359 0.7359 0.8522 0.8522 0.8525 0.8525 1.0018 1.0018 1.0028 1.0028 2.3878 2.3878 2.4186 2.4186 2.5116 2.5116 2.5479 2.5479 2.6663 2.6663 2.6759 2.6759 4.3432 4.3432 4.3460 4.3460 4.4988 4.4988 4.5030 4.5030 10.6783 10.6783 10.6791 10.6791 11.4623 11.4623 11.4626 11.4626 11.9088 11.9088 11.9088 11.9088 12.5583 12.5583 12.5602 12.5602 13.8108 13.8108 13.8132 13.8132 15.0229 15.0229 15.0233 15.0233 15.6979 15.6982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.9803 0.9803 0.0007 0.0007 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.3992 ev ! total energy = -1371.03254220 Ry Harris-Foulkes estimate = -1371.03254220 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -791.63860530 Ry hartree contribution = 488.03277705 Ry xc contribution = -288.17183938 Ry ewald contribution = -779.25335347 Ry smearing contrib. (-TS) = -0.00152110 Ry convergence has been achieved in 14 iterations Writing output data file Na3NiF6.save init_run : 7.94s CPU 8.16s WALL ( 1 calls) electrons : 326.82s CPU 329.84s WALL ( 1 calls) Called by init_run: wfcinit : 7.49s CPU 7.64s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 281.81s CPU 284.30s WALL ( 14 calls) sum_band : 43.77s CPU 44.22s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.11s WALL ( 15 calls) newd : 0.98s CPU 1.01s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 696 calls) cegterg : 277.22s CPU 279.58s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.04s WALL ( 336 calls) addusdens : 0.70s CPU 0.71s WALL ( 14 calls) Called by *egterg: h_psi : 178.93s CPU 181.35s WALL ( 1222 calls) s_psi : 16.96s CPU 17.03s WALL ( 1222 calls) g_psi : 0.24s CPU 0.21s WALL ( 862 calls) cdiaghg : 55.93s CPU 56.01s WALL ( 1198 calls) cegterg:over : 10.86s CPU 10.94s WALL ( 862 calls) cegterg:upda : 7.65s CPU 7.61s WALL ( 862 calls) cegterg:last : 4.02s CPU 4.01s WALL ( 336 calls) cdiaghg:chol : 2.68s CPU 2.55s WALL ( 1198 calls) cdiaghg:inve : 1.96s CPU 2.01s WALL ( 1198 calls) cdiaghg:para : 4.34s CPU 4.33s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 155.72s CPU 158.00s WALL ( 1222 calls) h_psi:vnl : 22.74s CPU 22.85s WALL ( 1222 calls) add_vuspsi : 10.62s CPU 10.64s WALL ( 1222 calls) General routines calbec : 17.37s CPU 17.48s WALL ( 1558 calls) fft : 0.28s CPU 0.32s WALL ( 449 calls) ffts : 0.08s CPU 0.07s WALL ( 116 calls) fftw : 183.46s CPU 185.89s WALL ( 701492 calls) interpolate : 0.15s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 109.04s CPU 110.25s WALL ( 702057 calls) PWSCF : 5m49.94s CPU 5m57.87s WALL This run was terminated on: 17:18:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=