Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 70 19 2633 2537 369 Max 72 71 20 2639 2569 372 Sum 5161 5069 1403 189819 183923 26655 bravais-lattice index = 14 lattice parameter (alat) = 14.1321 a.u. unit-cell volume = 1901.2892 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 14.132090 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.542849 celldm(5)= -0.542849 celldm(6)= 0.085699 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.085699 0.996321 0.000000 ) a(3) = ( -0.542849 -0.498161 0.676129 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.086015 0.739504 ) b(2) = ( 0.000000 1.003692 0.739504 ) b(3) = ( 0.000000 0.000000 1.479007 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2958015), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5916030), wk = 0.0250000 k( 4) = ( 0.0000000 0.2509231 0.1848759), wk = 0.0250000 k( 5) = ( 0.0000000 0.2509231 0.4806774), wk = 0.0250000 k( 6) = ( 0.0000000 0.2509231 0.7764789), wk = 0.0250000 k( 7) = ( 0.0000000 0.2509231 -0.4067271), wk = 0.0250000 k( 8) = ( 0.0000000 0.2509231 -0.1109256), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5018462 -0.3697519), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5018462 -0.0739504), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5018462 0.2218511), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0215038 0.1848759), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0215038 0.4806774), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0215038 0.7764789), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0215038 -0.4067271), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0215038 -0.1109256), wk = 0.0250000 k( 17) = ( 0.2500000 0.2294193 0.3697519), wk = 0.0250000 k( 18) = ( 0.2500000 0.2294193 0.6655534), wk = 0.0250000 k( 19) = ( 0.2500000 0.2294193 0.9613549), wk = 0.0250000 k( 20) = ( 0.2500000 0.2294193 -0.2218511), wk = 0.0250000 k( 21) = ( 0.2500000 0.2294193 0.0739504), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5233501 -0.1848759), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5233501 0.1109256), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5233501 0.4067271), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5233501 -0.7764789), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5233501 -0.4806774), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2724269 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2724269 0.2958015), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2724269 0.5916030), wk = 0.0500000 k( 30) = ( -0.5000000 0.0430077 -0.3697519), wk = 0.0125000 k( 31) = ( -0.5000000 0.0430077 -0.0739504), wk = 0.0250000 k( 32) = ( -0.5000000 0.0430077 0.2218511), wk = 0.0250000 k( 33) = ( -0.5000000 0.2939308 -0.1848759), wk = 0.0250000 k( 34) = ( -0.5000000 0.2939308 0.1109256), wk = 0.0250000 k( 35) = ( -0.5000000 0.2939308 0.4067271), wk = 0.0250000 k( 36) = ( -0.5000000 0.2939308 -0.7764789), wk = 0.0250000 k( 37) = ( -0.5000000 0.2939308 -0.4806774), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4588386 -0.7395037), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4588386 -0.4437022), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4588386 -0.1479007), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 189819 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 183923 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 662, 106) NL pseudopotentials 1.88 Mb ( 331, 372) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2638) G-vector shells 0.01 Mb ( 1250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.28 Mb ( 662, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.20 Mb ( 372, 2, 106) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 87.92291, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 21.9 secs per-process dynamical memory: 199.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs total energy = -480.30135771 Ry Harris-Foulkes estimate = -481.65055261 Ry estimated scf accuracy < 1.91642775 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 5.2 total cpu time spent up to now is 105.3 secs total energy = -478.60344049 Ry Harris-Foulkes estimate = -482.00886175 Ry estimated scf accuracy < 13.88484926 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 3.1 total cpu time spent up to now is 145.4 secs total energy = -480.22775449 Ry Harris-Foulkes estimate = -482.27589611 Ry estimated scf accuracy < 12.73599948 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 3.0 total cpu time spent up to now is 181.6 secs total energy = -480.71929826 Ry Harris-Foulkes estimate = -481.42706777 Ry estimated scf accuracy < 3.00958997 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 213.1 secs total energy = -480.98405101 Ry Harris-Foulkes estimate = -481.05290249 Ry estimated scf accuracy < 0.29908665 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 246.5 secs total energy = -480.98471720 Ry Harris-Foulkes estimate = -481.00630732 Ry estimated scf accuracy < 0.06872919 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 6.1 total cpu time spent up to now is 283.5 secs total energy = -480.98215542 Ry Harris-Foulkes estimate = -480.99559305 Ry estimated scf accuracy < 0.05366316 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 2.3 total cpu time spent up to now is 314.4 secs total energy = -480.98644729 Ry Harris-Foulkes estimate = -480.99742723 Ry estimated scf accuracy < 0.04724089 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 1.1 total cpu time spent up to now is 343.5 secs total energy = -480.98983637 Ry Harris-Foulkes estimate = -480.99029793 Ry estimated scf accuracy < 0.00186784 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.12E-06, avg # of iterations = 8.6 total cpu time spent up to now is 388.5 secs total energy = -480.99009842 Ry Harris-Foulkes estimate = -480.99025400 Ry estimated scf accuracy < 0.00092586 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 1.5 total cpu time spent up to now is 418.7 secs total energy = -480.99011872 Ry Harris-Foulkes estimate = -480.99019129 Ry estimated scf accuracy < 0.00033261 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 447.9 secs total energy = -480.99015296 Ry Harris-Foulkes estimate = -480.99015531 Ry estimated scf accuracy < 0.00000594 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 492.0 secs total energy = -480.99015528 Ry Harris-Foulkes estimate = -480.99015573 Ry estimated scf accuracy < 0.00000179 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 523.3 secs total energy = -480.99015552 Ry Harris-Foulkes estimate = -480.99015555 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.9 total cpu time spent up to now is 558.2 secs total energy = -480.99015554 Ry Harris-Foulkes estimate = -480.99015555 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 590.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22917 PWs) bands (ev): -15.5295 -15.5295 -15.4837 -15.4837 -14.5315 -14.5315 -14.4223 -14.4223 -14.4181 -14.4181 -14.3300 -14.3300 -9.9015 -9.9015 -9.8693 -9.8693 -4.8249 -4.8249 -4.4136 -4.4136 -4.3058 -4.3058 -3.1710 -3.1710 -3.1477 -3.1477 -3.1138 -3.1138 -3.1016 -3.1016 -2.7291 -2.7291 -2.6965 -2.6965 -2.6421 -2.6421 -2.5201 -2.5201 -1.2804 -1.2804 -1.2414 -1.2414 -0.7409 -0.7409 -0.5540 -0.5540 -0.5458 -0.5458 -0.5171 -0.5171 -0.4838 -0.4838 -0.1038 -0.1038 0.1932 0.1932 0.2115 0.2115 0.4740 0.4740 0.7107 0.7107 1.5415 1.5415 1.7937 1.7937 2.0363 2.0363 2.0812 2.0812 2.1748 2.1748 2.2805 2.2805 2.4434 2.4434 2.5242 2.5242 2.9920 2.9920 3.1364 3.1364 3.2999 3.2999 3.3873 3.3873 4.4734 4.4734 4.6765 4.6765 6.2927 6.2927 6.4347 6.4347 7.7880 7.7880 8.4483 8.4483 8.6463 8.6463 8.6613 8.6613 8.7547 8.7547 8.7615 8.7626 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 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 0.2958 ( 22985 PWs) bands (ev): -15.5210 -15.5210 -15.4870 -15.4870 -14.5131 -14.5131 -14.4293 -14.4293 -14.4194 -14.4194 -14.3479 -14.3479 -9.9139 -9.9139 -9.8782 -9.8782 -4.6826 -4.6826 -4.3683 -4.3683 -4.2846 -4.2846 -3.5079 -3.5079 -3.0914 -3.0914 -3.0658 -3.0658 -2.9979 -2.9979 -2.8620 -2.8620 -2.7061 -2.7061 -2.6062 -2.6062 -2.0431 -2.0431 -1.2713 -1.2713 -1.2252 -1.2252 -0.8347 -0.8347 -0.7329 -0.7329 -0.6560 -0.6560 -0.6055 -0.6055 -0.4512 -0.4512 -0.2302 -0.2302 -0.1050 -0.1050 0.2899 0.2899 0.5790 0.5790 0.7275 0.7275 1.6572 1.6572 1.7848 1.7848 1.9575 1.9575 2.0078 2.0078 2.0705 2.0705 2.1682 2.1682 2.4499 2.4499 2.5642 2.5642 2.9605 2.9605 3.1368 3.1368 3.2558 3.2558 3.3511 3.3511 4.5566 4.5566 4.7230 4.7230 6.3855 6.3855 6.6268 6.6268 7.9462 7.9462 8.6666 8.6666 8.7209 8.7209 8.7352 8.7352 8.8518 8.8518 8.9218 8.9218 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 0.9789 0.9789 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 k = 0.0000 0.0000 0.5916 ( 22982 PWs) bands (ev): -15.5073 -15.5073 -15.4923 -15.4923 -14.4707 -14.4707 -14.4364 -14.4364 -14.4214 -14.4214 -14.3938 -14.3938 -9.9340 -9.9340 -9.8925 -9.8925 -4.4798 -4.4798 -4.2945 -4.2945 -4.2306 -4.2306 -3.7716 -3.7716 -2.9964 -2.9964 -2.8971 -2.8971 -2.8268 -2.8268 -2.8027 -2.8027 -2.7378 -2.7378 -2.6885 -2.6885 -1.6430 -1.6430 -1.5513 -1.5513 -1.2082 -1.2082 -1.0871 -1.0871 -0.8985 -0.8985 -0.7685 -0.7685 -0.6900 -0.6900 -0.4777 -0.4777 -0.4456 -0.4456 -0.3150 -0.3150 0.5573 0.5573 0.6858 0.6858 0.7311 0.7311 1.5524 1.5524 1.5795 1.5795 1.8963 1.8963 1.9403 1.9403 2.0077 2.0077 2.0267 2.0267 2.4464 2.4464 2.6894 2.6894 2.9635 2.9635 3.1186 3.1186 3.2539 3.2539 3.3424 3.3424 4.5830 4.5830 4.7709 4.7709 6.3375 6.3375 7.0574 7.0574 8.3849 8.3849 8.8553 8.8553 8.8935 8.8935 8.9484 8.9484 9.0850 9.0850 9.3534 9.3534 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 0.8695 0.8695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2509 0.1849 ( 22963 PWs) bands (ev): -15.5196 -15.5196 -15.4875 -15.4875 -14.5204 -14.5204 -14.4398 -14.4398 -14.4074 -14.4074 -14.3434 -14.3434 -9.9117 -9.9117 -9.8772 -9.8772 -4.6914 -4.6914 -4.3679 -4.3679 -4.2880 -4.2880 -3.4874 -3.4874 -3.0832 -3.0832 -3.0765 -3.0765 -3.0039 -3.0039 -2.8514 -2.8514 -2.7075 -2.7075 -2.6126 -2.6126 -2.0865 -2.0865 -1.2904 -1.2904 -1.2387 -1.2387 -0.7594 -0.7594 -0.7058 -0.7058 -0.6723 -0.6723 -0.5894 -0.5894 -0.4878 -0.4878 -0.2081 -0.2081 0.0096 0.0096 0.1854 0.1854 0.5535 0.5535 0.7552 0.7552 1.4993 1.4993 1.7373 1.7373 1.9276 1.9276 2.0435 2.0435 2.0783 2.0783 2.2249 2.2249 2.4862 2.4862 2.5809 2.5809 2.9571 2.9571 3.2502 3.2502 3.3124 3.3124 3.3509 3.3509 4.5489 4.5489 4.5681 4.5681 6.4051 6.4051 6.7509 6.7509 7.9010 7.9010 8.6391 8.6391 8.7578 8.7578 8.7796 8.7796 8.8769 8.8769 9.0035 9.0035 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 0.9878 0.9878 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 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 0.2509 0.4807 ( 22961 PWs) bands (ev): -15.5069 -15.5069 -15.4940 -15.4940 -14.4877 -14.4877 -14.4612 -14.4612 -14.3939 -14.3939 -14.3774 -14.3774 -9.9265 -9.9265 -9.8876 -9.8876 -4.4964 -4.4964 -4.3027 -4.3027 -4.2559 -4.2559 -3.8104 -3.8104 -3.0041 -3.0041 -2.9748 -2.9748 -2.8562 -2.8562 -2.8368 -2.8368 -2.7331 -2.7331 -2.6548 -2.6548 -1.6870 -1.6870 -1.4082 -1.4082 -1.2066 -1.2066 -1.0847 -1.0847 -0.8259 -0.8259 -0.6979 -0.6979 -0.6759 -0.6759 -0.4306 -0.4306 -0.3748 -0.3748 -0.3031 -0.3031 0.4039 0.4039 0.6059 0.6059 0.7849 0.7849 1.4039 1.4039 1.7112 1.7112 1.9021 1.9021 1.9538 1.9538 1.9991 1.9991 2.1170 2.1170 2.5186 2.5186 2.6498 2.6498 2.9367 2.9367 3.2080 3.2080 3.2906 3.2906 3.3368 3.3368 4.5699 4.5699 4.6794 4.6794 6.3423 6.3423 7.1327 7.1327 8.1429 8.1429 8.6846 8.6846 8.7831 8.7831 8.9195 8.9195 9.2701 9.2701 9.3518 9.3518 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 0.9458 0.9458 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 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 0.2509 0.7765 ( 22971 PWs) bands (ev): -15.5009 -15.5009 -15.4970 -15.4970 -14.4829 -14.4829 -14.4385 -14.4385 -14.4147 -14.4147 -14.3885 -14.3885 -9.9334 -9.9334 -9.8923 -9.8923 -4.4663 -4.4663 -4.2743 -4.2743 -4.2385 -4.2385 -3.7964 -3.7964 -2.9579 -2.9579 -2.9034 -2.9034 -2.8302 -2.8302 -2.8137 -2.8137 -2.7330 -2.7330 -2.7038 -2.7038 -1.6596 -1.6596 -1.4774 -1.4774 -1.3122 -1.3122 -1.0599 -1.0599 -0.8977 -0.8977 -0.7321 -0.7321 -0.6256 -0.6256 -0.5604 -0.5604 -0.4240 -0.4240 -0.3307 -0.3307 0.5656 0.5656 0.6173 0.6173 0.8006 0.8006 1.3936 1.3936 1.5540 1.5540 1.8679 1.8679 1.9695 1.9695 2.0004 2.0004 2.0339 2.0339 2.5217 2.5217 2.6871 2.6871 2.9582 2.9582 3.2174 3.2174 3.2724 3.2724 3.3516 3.3516 4.5717 4.5717 4.6654 4.6654 6.3409 6.3409 7.2425 7.2425 8.3199 8.3199 8.8030 8.8030 8.9849 8.9849 9.1079 9.1079 9.1396 9.1396 9.1978 9.1978 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 0.9384 0.9384 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 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 0.2509-0.4067 ( 22975 PWs) bands (ev): -15.5101 -15.5101 -15.4924 -15.4924 -14.4963 -14.4963 -14.4588 -14.4588 -14.3959 -14.3959 -14.3669 -14.3669 -9.9226 -9.9226 -9.8850 -9.8850 -4.5350 -4.5350 -4.3198 -4.3198 -4.2671 -4.2671 -3.7662 -3.7662 -3.0262 -3.0262 -3.0058 -3.0058 -2.8922 -2.8922 -2.8408 -2.8408 -2.7258 -2.7258 -2.6386 -2.6386 -1.7688 -1.7688 -1.3309 -1.3309 -1.2175 -1.2175 -1.0191 -1.0191 -0.7939 -0.7939 -0.7086 -0.7086 -0.6530 -0.6530 -0.4302 -0.4302 -0.3461 -0.3461 -0.2297 -0.2297 0.3303 0.3303 0.5944 0.5944 0.7772 0.7772 1.4167 1.4167 1.7839 1.7839 1.9026 1.9026 1.9432 1.9432 2.0244 2.0244 2.1513 2.1513 2.5137 2.5137 2.6239 2.6239 2.9336 2.9336 3.2097 3.2097 3.2995 3.2995 3.3347 3.3347 4.5677 4.5677 4.6674 4.6674 6.3519 6.3519 7.0505 7.0505 8.0655 8.0655 8.6476 8.6476 8.7548 8.7548 8.8797 8.8797 9.2037 9.2038 9.2583 9.2583 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 0.9535 0.9535 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 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 0.2509-0.1109 ( 22958 PWs) bands (ev): -15.5216 -15.5216 -15.4864 -15.4864 -14.5250 -14.5250 -14.4326 -14.4326 -14.4127 -14.4127 -14.3393 -14.3393 -9.9094 -9.9094 -9.8755 -9.8755 -4.7274 -4.7274 -4.3778 -4.3778 -4.2909 -4.2909 -3.3935 -3.3935 -3.0933 -3.0933 -3.0878 -3.0878 -3.0290 -3.0290 -2.8556 -2.8556 -2.7029 -2.7029 -2.6109 -2.6109 -2.1838 -2.1838 -1.2990 -1.2990 -1.2427 -1.2427 -0.7461 -0.7461 -0.6751 -0.6751 -0.6255 -0.6255 -0.5783 -0.5783 -0.4953 -0.4953 -0.1798 -0.1798 0.0429 0.0429 0.1977 0.1977 0.5391 0.5391 0.7496 0.7496 1.5337 1.5337 1.6875 1.6875 1.9381 1.9381 2.0333 2.0333 2.1183 2.1183 2.2292 2.2292 2.4877 2.4877 2.5807 2.5807 2.9673 2.9673 3.2647 3.2647 3.3121 3.3121 3.3600 3.3600 4.5220 4.5220 4.5562 4.5562 6.4190 6.4190 6.6786 6.6786 7.8752 7.8752 8.6535 8.6535 8.7532 8.7532 8.7816 8.7816 8.8135 8.8135 8.9299 8.9299 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 0.9983 0.9983 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5018-0.3698 ( 23004 PWs) bands (ev): -15.5006 -15.5006 -15.5004 -15.5004 -14.4963 -14.4963 -14.4723 -14.4723 -14.3800 -14.3800 -14.3716 -14.3716 -9.9218 -9.9218 -9.8851 -9.8851 -4.4890 -4.4890 -4.3003 -4.3003 -4.2715 -4.2715 -3.8642 -3.8642 -3.0130 -3.0130 -3.0023 -3.0023 -2.8568 -2.8568 -2.8521 -2.8521 -2.7179 -2.7179 -2.6639 -2.6639 -1.6821 -1.6821 -1.3551 -1.3551 -1.2287 -1.2287 -0.9916 -0.9916 -0.8318 -0.8318 -0.7053 -0.7053 -0.6609 -0.6609 -0.4252 -0.4252 -0.3619 -0.3619 -0.1555 -0.1555 0.2245 0.2245 0.5732 0.5732 0.8294 0.8294 1.2399 1.2399 1.7782 1.7782 1.8948 1.8948 1.9454 1.9454 2.0622 2.0622 2.1776 2.1776 2.5410 2.5410 2.6381 2.6381 2.9145 2.9145 3.1899 3.1899 3.3168 3.3168 3.4761 3.4761 4.4472 4.4472 4.6735 4.6735 6.3534 6.3534 7.2521 7.2521 8.0310 8.0310 8.5922 8.5922 8.6970 8.6970 8.9698 8.9698 9.2606 9.2606 9.5749 9.6054 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5018-0.0740 ( 22977 PWs) bands (ev): -15.5082 -15.5082 -15.4927 -15.4927 -14.5113 -14.5113 -14.4377 -14.4377 -14.4134 -14.4134 -14.3577 -14.3577 -9.9221 -9.9221 -9.8848 -9.8848 -4.5679 -4.5679 -4.3156 -4.3156 -4.2686 -4.2686 -3.6673 -3.6673 -2.9961 -2.9961 -2.9897 -2.9897 -2.9121 -2.9121 -2.8734 -2.8734 -2.7023 -2.7023 -2.6662 -2.6662 -1.8649 -1.8649 -1.3541 -1.3541 -1.2900 -1.2900 -0.9488 -0.9488 -0.7411 -0.7411 -0.7026 -0.7026 -0.6212 -0.6212 -0.5246 -0.5246 -0.2974 -0.2974 -0.2118 -0.2118 0.3484 0.3484 0.5883 0.5883 0.8296 0.8296 1.2879 1.2879 1.7387 1.7387 1.8651 1.8651 1.9279 1.9279 2.0329 2.0329 2.1353 2.1353 2.5591 2.5591 2.6519 2.6519 2.9467 2.9467 3.2241 3.2241 3.3333 3.3333 3.4625 3.4625 4.4291 4.4291 4.6194 4.6194 6.3806 6.3806 7.1721 7.1721 8.0517 8.0517 8.7049 8.7049 8.8960 8.8960 8.9504 8.9504 9.1357 9.1357 9.2451 9.2451 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 0.3140 0.3140 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5018 0.2219 ( 22969 PWs) bands (ev): -15.5053 -15.5053 -15.4957 -15.4957 -14.5040 -14.5040 -14.4595 -14.4595 -14.3932 -14.3932 -14.3635 -14.3635 -9.9219 -9.9219 -9.8850 -9.8850 -4.5220 -4.5220 -4.3069 -4.3069 -4.2717 -4.2717 -3.7869 -3.7869 -3.0087 -3.0087 -2.9987 -2.9987 -2.8831 -2.8831 -2.8493 -2.8493 -2.7122 -2.7122 -2.6648 -2.6648 -1.7527 -1.7527 -1.3645 -1.3645 -1.2475 -1.2475 -0.9725 -0.9725 -0.7939 -0.7939 -0.7042 -0.7042 -0.6483 -0.6483 -0.4697 -0.4697 -0.3276 -0.3276 -0.1804 -0.1804 0.2755 0.2755 0.5784 0.5784 0.8299 0.8299 1.2559 1.2559 1.7693 1.7693 1.8863 1.8863 1.9493 1.9493 2.0220 2.0220 2.1706 2.1706 2.5502 2.5502 2.6433 2.6433 2.9271 2.9271 3.2044 3.2044 3.3211 3.3211 3.4714 3.4714 4.4409 4.4409 4.6522 4.6522 6.3641 6.3641 7.2203 7.2203 8.0388 8.0388 8.6367 8.6367 8.7525 8.7525 8.9567 8.9567 9.2294 9.2294 9.4482 9.4482 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 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0215 0.1849 ( 22963 PWs) bands (ev): -15.5196 -15.5196 -15.4875 -15.4875 -14.5204 -14.5204 -14.4398 -14.4398 -14.4074 -14.4074 -14.3434 -14.3434 -9.9117 -9.9117 -9.8772 -9.8772 -4.6914 -4.6914 -4.3679 -4.3679 -4.2880 -4.2880 -3.4874 -3.4874 -3.0832 -3.0832 -3.0765 -3.0765 -3.0039 -3.0039 -2.8514 -2.8514 -2.7075 -2.7075 -2.6126 -2.6126 -2.0865 -2.0865 -1.2904 -1.2904 -1.2387 -1.2387 -0.7594 -0.7594 -0.7058 -0.7058 -0.6723 -0.6723 -0.5894 -0.5894 -0.4878 -0.4878 -0.2081 -0.2081 0.0096 0.0096 0.1854 0.1854 0.5535 0.5535 0.7552 0.7552 1.4993 1.4993 1.7373 1.7373 1.9276 1.9276 2.0435 2.0435 2.0783 2.0783 2.2249 2.2249 2.4862 2.4862 2.5809 2.5809 2.9571 2.9571 3.2502 3.2502 3.3124 3.3124 3.3509 3.3509 4.5489 4.5489 4.5681 4.5681 6.4051 6.4051 6.7509 6.7509 7.9010 7.9010 8.6391 8.6391 8.7578 8.7578 8.7796 8.7796 8.8769 8.8769 9.0035 9.0037 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 0.9878 0.9878 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0215 0.4807 ( 22961 PWs) bands (ev): -15.5069 -15.5069 -15.4940 -15.4940 -14.4877 -14.4877 -14.4612 -14.4612 -14.3939 -14.3939 -14.3774 -14.3774 -9.9265 -9.9265 -9.8876 -9.8876 -4.4964 -4.4964 -4.3027 -4.3027 -4.2559 -4.2559 -3.8104 -3.8104 -3.0041 -3.0041 -2.9748 -2.9748 -2.8562 -2.8562 -2.8368 -2.8368 -2.7331 -2.7331 -2.6548 -2.6548 -1.6870 -1.6870 -1.4082 -1.4082 -1.2066 -1.2066 -1.0847 -1.0847 -0.8259 -0.8259 -0.6979 -0.6979 -0.6759 -0.6759 -0.4306 -0.4306 -0.3748 -0.3748 -0.3031 -0.3031 0.4039 0.4039 0.6059 0.6059 0.7849 0.7849 1.4039 1.4039 1.7112 1.7112 1.9021 1.9021 1.9538 1.9538 1.9991 1.9991 2.1170 2.1170 2.5186 2.5186 2.6498 2.6498 2.9367 2.9367 3.2080 3.2080 3.2906 3.2906 3.3368 3.3368 4.5699 4.5699 4.6794 4.6794 6.3423 6.3423 7.1327 7.1327 8.1429 8.1429 8.6846 8.6846 8.7831 8.7831 8.9195 8.9195 9.2701 9.2701 9.3518 9.3518 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 0.9458 0.9458 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0215 0.7765 ( 22971 PWs) bands (ev): -15.5009 -15.5009 -15.4970 -15.4970 -14.4829 -14.4829 -14.4385 -14.4385 -14.4147 -14.4147 -14.3885 -14.3885 -9.9334 -9.9334 -9.8923 -9.8923 -4.4663 -4.4663 -4.2743 -4.2743 -4.2385 -4.2385 -3.7964 -3.7964 -2.9579 -2.9579 -2.9034 -2.9034 -2.8302 -2.8302 -2.8137 -2.8137 -2.7330 -2.7330 -2.7038 -2.7038 -1.6596 -1.6596 -1.4774 -1.4774 -1.3122 -1.3122 -1.0599 -1.0599 -0.8977 -0.8977 -0.7321 -0.7321 -0.6256 -0.6256 -0.5604 -0.5604 -0.4240 -0.4240 -0.3307 -0.3307 0.5656 0.5656 0.6173 0.6173 0.8006 0.8006 1.3936 1.3936 1.5540 1.5540 1.8679 1.8679 1.9695 1.9695 2.0004 2.0004 2.0339 2.0339 2.5217 2.5217 2.6871 2.6871 2.9582 2.9582 3.2174 3.2174 3.2724 3.2724 3.3516 3.3516 4.5717 4.5717 4.6654 4.6654 6.3409 6.3409 7.2425 7.2425 8.3199 8.3199 8.8030 8.8030 8.9849 8.9849 9.1079 9.1079 9.1396 9.1396 9.1978 9.1978 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 0.9384 0.9384 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0215-0.4067 ( 22975 PWs) bands (ev): -15.5101 -15.5101 -15.4924 -15.4924 -14.4963 -14.4963 -14.4588 -14.4588 -14.3959 -14.3959 -14.3669 -14.3669 -9.9226 -9.9226 -9.8850 -9.8850 -4.5350 -4.5350 -4.3198 -4.3198 -4.2671 -4.2671 -3.7662 -3.7662 -3.0262 -3.0262 -3.0058 -3.0058 -2.8922 -2.8922 -2.8408 -2.8408 -2.7258 -2.7258 -2.6386 -2.6386 -1.7688 -1.7688 -1.3309 -1.3309 -1.2175 -1.2175 -1.0191 -1.0191 -0.7939 -0.7939 -0.7086 -0.7086 -0.6530 -0.6530 -0.4302 -0.4302 -0.3461 -0.3461 -0.2297 -0.2297 0.3303 0.3303 0.5944 0.5944 0.7772 0.7772 1.4167 1.4167 1.7839 1.7839 1.9026 1.9026 1.9432 1.9432 2.0244 2.0244 2.1513 2.1513 2.5137 2.5137 2.6239 2.6239 2.9336 2.9336 3.2097 3.2097 3.2995 3.2995 3.3347 3.3347 4.5677 4.5677 4.6674 4.6674 6.3519 6.3519 7.0505 7.0505 8.0655 8.0655 8.6476 8.6476 8.7548 8.7548 8.8797 8.8797 9.2038 9.2038 9.2583 9.2584 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 0.9535 0.9535 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0215-0.1109 ( 22958 PWs) bands (ev): -15.5216 -15.5216 -15.4864 -15.4864 -14.5250 -14.5250 -14.4326 -14.4326 -14.4127 -14.4127 -14.3393 -14.3393 -9.9094 -9.9094 -9.8755 -9.8755 -4.7274 -4.7274 -4.3778 -4.3778 -4.2909 -4.2909 -3.3935 -3.3935 -3.0933 -3.0933 -3.0878 -3.0878 -3.0290 -3.0290 -2.8556 -2.8556 -2.7029 -2.7029 -2.6109 -2.6109 -2.1838 -2.1838 -1.2990 -1.2990 -1.2427 -1.2427 -0.7461 -0.7461 -0.6751 -0.6751 -0.6255 -0.6255 -0.5783 -0.5783 -0.4953 -0.4953 -0.1798 -0.1798 0.0429 0.0429 0.1977 0.1977 0.5391 0.5391 0.7496 0.7496 1.5337 1.5337 1.6875 1.6875 1.9381 1.9381 2.0333 2.0333 2.1183 2.1183 2.2292 2.2292 2.4877 2.4877 2.5807 2.5807 2.9673 2.9673 3.2647 3.2647 3.3121 3.3121 3.3600 3.3600 4.5220 4.5220 4.5562 4.5562 6.4190 6.4190 6.6786 6.6786 7.8752 7.8752 8.6535 8.6535 8.7532 8.7532 8.7816 8.7816 8.8135 8.8135 8.9300 8.9300 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 0.9983 0.9983 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.3698 ( 22958 PWs) bands (ev): -15.5086 -15.5086 -15.4923 -15.4923 -14.5120 -14.5120 -14.4335 -14.4335 -14.4173 -14.4173 -14.3573 -14.3573 -9.9222 -9.9222 -9.8848 -9.8848 -4.5746 -4.5746 -4.3168 -4.3168 -4.2679 -4.2679 -3.6492 -3.6492 -2.9926 -2.9926 -2.9859 -2.9859 -2.9173 -2.9173 -2.8796 -2.8796 -2.7017 -2.7017 -2.6648 -2.6648 -1.8828 -1.8828 -1.3477 -1.3477 -1.3022 -1.3022 -0.9471 -0.9471 -0.7318 -0.7318 -0.7031 -0.7031 -0.6113 -0.6113 -0.5384 -0.5384 -0.2927 -0.2927 -0.2168 -0.2168 0.3611 0.3611 0.5904 0.5904 0.8290 0.8290 1.2945 1.2945 1.7322 1.7322 1.8611 1.8611 1.9213 1.9213 2.0440 2.0440 2.1244 2.1244 2.5590 2.5590 2.6542 2.6542 2.9500 2.9500 3.2239 3.2239 3.3391 3.3391 3.4609 3.4609 4.4285 4.4285 4.6122 4.6122 6.3834 6.3834 7.1643 7.1643 8.0538 8.0538 8.7131 8.7131 8.9520 8.9520 8.9558 8.9558 9.0836 9.0836 9.2151 9.2151 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 0.4366 0.4366 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.6656 ( 22980 PWs) bands (ev): -15.4995 -15.4995 -15.4987 -15.4987 -14.4641 -14.4641 -14.4346 -14.4346 -14.4158 -14.4158 -14.4096 -14.4096 -9.9335 -9.9335 -9.8977 -9.8977 -4.4578 -4.4578 -4.2696 -4.2696 -4.2319 -4.2319 -3.7867 -3.7867 -2.9318 -2.9318 -2.9169 -2.9169 -2.8000 -2.8000 -2.7816 -2.7816 -2.7449 -2.7449 -2.7291 -2.7291 -1.6303 -1.6303 -1.5747 -1.5747 -1.1780 -1.1780 -1.1531 -1.1531 -0.9689 -0.9689 -0.6470 -0.6470 -0.6363 -0.6363 -0.5053 -0.5053 -0.4989 -0.4989 -0.4527 -0.4527 0.6417 0.6417 0.6589 0.6589 0.8566 0.8566 1.3609 1.3609 1.6351 1.6351 1.6659 1.6659 1.9529 1.9529 1.9928 1.9928 2.0365 2.0365 2.5756 2.5756 2.6430 2.6430 2.9701 2.9701 3.2464 3.2464 3.3300 3.3300 3.4525 3.4525 4.3969 4.3969 4.6427 4.6427 6.3177 6.3177 7.2593 7.2593 8.4893 8.4893 8.9100 8.9100 8.9896 8.9896 8.9966 8.9966 9.0824 9.0824 9.1138 9.1138 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 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.9614 ( 22986 PWs) bands (ev): -15.5030 -15.5030 -15.4963 -15.4963 -14.4861 -14.4861 -14.4385 -14.4385 -14.4164 -14.4164 -14.3816 -14.3816 -9.9291 -9.9291 -9.8929 -9.8929 -4.4863 -4.4863 -4.2834 -4.2834 -4.2491 -4.2491 -3.7758 -3.7758 -2.9565 -2.9565 -2.9364 -2.9364 -2.8595 -2.8595 -2.8383 -2.8383 -2.7154 -2.7154 -2.6874 -2.6874 -1.6951 -1.6951 -1.4500 -1.4500 -1.2616 -1.2616 -1.1060 -1.1060 -0.8597 -0.8597 -0.6766 -0.6766 -0.6257 -0.6257 -0.5125 -0.5125 -0.3990 -0.3990 -0.3870 -0.3870 0.5207 0.5207 0.6343 0.6343 0.8497 0.8497 1.3242 1.3242 1.6768 1.6768 1.7831 1.7831 1.9730 1.9730 1.9905 1.9905 2.0435 2.0435 2.5706 2.5706 2.6472 2.6472 2.9554 2.9554 3.2270 3.2270 3.3280 3.3280 3.4588 3.4588 4.4135 4.4135 4.6439 4.6439 6.3363 6.3363 7.2433 7.2433 8.2639 8.2639 8.7651 8.7651 8.9801 8.9801 9.0018 9.0018 9.1196 9.1196 9.2215 9.2215 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 0.0704 0.0704 0.0000 0.0000 0.0000 0.0000 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 0.2294-0.2219 ( 22975 PWs) bands (ev): -15.5142 -15.5142 -15.4883 -15.4883 -14.5321 -14.5321 -14.4275 -14.4275 -14.4182 -14.4182 -14.3399 -14.3399 -9.9155 -9.9155 -9.8766 -9.8766 -4.6864 -4.6864 -4.3506 -4.3506 -4.2783 -4.2783 -3.4079 -3.4079 -3.0398 -3.0398 -3.0247 -3.0247 -2.9858 -2.9858 -2.8810 -2.8810 -2.6980 -2.6980 -2.6535 -2.6535 -2.1622 -2.1622 -1.4046 -1.4046 -1.2537 -1.2537 -0.7452 -0.7452 -0.7025 -0.7025 -0.6274 -0.6274 -0.5879 -0.5879 -0.5518 -0.5518 -0.1965 -0.1965 -0.0109 -0.0109 0.2408 0.2408 0.5351 0.5351 0.8041 0.8041 1.2922 1.2922 1.6900 1.6900 1.7847 1.7847 1.9286 1.9286 2.1610 2.1610 2.2110 2.2110 2.5711 2.5711 2.6708 2.6708 2.9640 2.9640 3.2523 3.2523 3.3609 3.3609 3.4540 3.4540 4.4327 4.4327 4.5417 4.5417 6.4466 6.4466 7.0311 7.0311 7.9127 7.9127 8.7661 8.7661 8.8910 8.8910 8.9337 8.9337 9.0209 9.0209 9.0492 9.0492 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.0740 ( 22956 PWs) bands (ev): -15.5177 -15.5177 -15.4858 -15.4858 -14.5429 -14.5429 -14.4236 -14.4236 -14.4188 -14.4188 -14.3308 -14.3308 -9.9114 -9.9114 -9.8714 -9.8714 -4.7577 -4.7577 -4.3705 -4.3705 -4.2833 -4.2833 -3.1531 -3.1531 -3.0712 -3.0712 -3.0490 -3.0490 -3.0229 -3.0229 -2.8595 -2.8595 -2.6973 -2.6973 -2.6350 -2.6350 -2.4715 -2.4715 -1.4343 -1.4343 -1.2429 -1.2429 -0.7358 -0.7358 -0.6167 -0.6167 -0.6074 -0.6074 -0.5319 -0.5319 -0.5191 -0.5191 -0.1379 -0.1379 0.1549 0.1549 0.1906 0.1906 0.4828 0.4828 0.7857 0.7857 1.3101 1.3101 1.5561 1.5561 1.7914 1.7914 1.8927 1.8927 2.2404 2.2404 2.2687 2.2687 2.5984 2.5984 2.6928 2.6928 2.9803 2.9803 3.2792 3.2792 3.3840 3.3840 3.4421 3.4421 4.4294 4.4294 4.4819 4.4819 6.4905 6.4905 6.9292 6.9292 7.8441 7.8441 8.8302 8.8302 8.8508 8.8508 8.8795 8.8795 8.9731 8.9731 8.9845 8.9845 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5234-0.1849 ( 22971 PWs) bands (ev): -15.5040 -15.5040 -15.4955 -15.4955 -14.4830 -14.4830 -14.4582 -14.4582 -14.3948 -14.3948 -14.3864 -14.3864 -9.9298 -9.9298 -9.8899 -9.8899 -4.4754 -4.4754 -4.2887 -4.2887 -4.2463 -4.2463 -3.8207 -3.8207 -2.9836 -2.9836 -2.9450 -2.9450 -2.8360 -2.8360 -2.8263 -2.8263 -2.7360 -2.7360 -2.6749 -2.6749 -1.6292 -1.6292 -1.4862 -1.4862 -1.2303 -1.2303 -1.0971 -1.0971 -0.8554 -0.8554 -0.7093 -0.7093 -0.6723 -0.6723 -0.4736 -0.4736 -0.3663 -0.3663 -0.3527 -0.3527 0.4740 0.4740 0.6147 0.6147 0.7920 0.7920 1.3967 1.3967 1.6422 1.6422 1.8863 1.8863 1.9620 1.9620 1.9939 1.9939 2.0824 2.0824 2.5186 2.5186 2.6717 2.6717 2.9443 2.9443 3.2108 3.2108 3.2806 3.2806 3.3440 3.3440 4.5652 4.5652 4.6840 4.6840 6.3391 6.3391 7.1909 7.1909 8.2201 8.2201 8.7338 8.7338 8.8297 8.8297 8.9672 8.9672 9.2643 9.2643 9.3734 9.3734 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 0.9610 0.9610 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5234 0.1109 ( 22973 PWs) bands (ev): -15.5056 -15.5056 -15.4941 -15.4941 -14.4785 -14.4785 -14.4500 -14.4500 -14.4064 -14.4064 -14.3870 -14.3870 -9.9305 -9.9305 -9.8918 -9.8918 -4.4810 -4.4810 -4.2917 -4.2917 -4.2418 -4.2418 -3.7934 -3.7934 -2.9867 -2.9867 -2.9318 -2.9318 -2.8374 -2.8374 -2.8235 -2.8235 -2.7310 -2.7310 -2.6778 -2.6778 -1.6461 -1.6461 -1.5046 -1.5046 -1.1955 -1.1955 -1.1282 -1.1282 -0.8717 -0.8717 -0.7096 -0.7096 -0.6723 -0.6723 -0.4634 -0.4634 -0.4020 -0.4020 -0.3671 -0.3671 0.5170 0.5170 0.6411 0.6411 0.7879 0.7879 1.4418 1.4418 1.6365 1.6365 1.8477 1.8477 1.9630 1.9630 1.9999 1.9999 2.0505 2.0505 2.5092 2.5092 2.6691 2.6691 2.9533 2.9533 3.2212 3.2212 3.2819 3.2819 3.3457 3.3457 4.5392 4.5392 4.6876 4.6876 6.3335 6.3335 7.1495 7.1495 8.2816 8.2816 8.7749 8.7749 8.8725 8.8725 8.9357 8.9357 9.2009 9.2009 9.3279 9.3280 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 0.9940 0.9940 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5234 0.4067 ( 22987 PWs) bands (ev): -15.5017 -15.5017 -15.4965 -15.4965 -14.5172 -14.5172 -14.4508 -14.4508 -14.3992 -14.3992 -14.3569 -14.3569 -9.9262 -9.9262 -9.8810 -9.8810 -4.5343 -4.5343 -4.2970 -4.2970 -4.2688 -4.2688 -3.7360 -3.7360 -2.9794 -2.9794 -2.9695 -2.9695 -2.8730 -2.8730 -2.8507 -2.8507 -2.7396 -2.7396 -2.6766 -2.6766 -1.8053 -1.8053 -1.4575 -1.4575 -1.2555 -1.2555 -0.8958 -0.8958 -0.7563 -0.7563 -0.7115 -0.7115 -0.6662 -0.6662 -0.5312 -0.5312 -0.2860 -0.2860 -0.1537 -0.1537 0.2604 0.2604 0.5662 0.5662 0.7915 0.7915 1.2551 1.2551 1.6807 1.6807 1.8500 1.8500 1.9375 1.9375 2.0323 2.0323 2.2128 2.2128 2.5724 2.5724 2.6875 2.6875 2.9329 2.9329 3.1893 3.1893 3.2930 3.2930 3.3495 3.3495 4.6269 4.6269 4.6514 4.6514 6.3953 6.3953 7.3053 7.3053 8.0237 8.0237 8.7274 8.7274 8.8093 8.8093 9.0503 9.0503 9.2590 9.2590 9.4080 9.4080 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 0.2088 0.2088 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5234-0.7765 ( 22996 PWs) bands (ev): -15.5077 -15.5077 -15.4892 -15.4892 -14.5439 -14.5439 -14.4257 -14.4257 -14.4195 -14.4195 -14.3368 -14.3368 -9.9231 -9.9231 -9.8723 -9.8723 -4.6705 -4.6705 -4.3300 -4.3300 -4.2666 -4.2666 -3.3573 -3.3573 -2.9924 -2.9924 -2.9785 -2.9785 -2.9187 -2.9187 -2.8935 -2.8935 -2.7224 -2.7224 -2.6933 -2.6933 -2.2212 -2.2212 -1.5365 -1.5365 -1.2493 -1.2493 -0.7213 -0.7213 -0.6727 -0.6727 -0.6418 -0.6418 -0.6123 -0.6123 -0.5806 -0.5806 -0.1903 -0.1903 0.0312 0.0312 0.2067 0.2067 0.5163 0.5163 0.7857 0.7857 1.1744 1.1744 1.6455 1.6455 1.6873 1.6873 1.8290 1.8290 2.2127 2.2127 2.2485 2.2485 2.6319 2.6319 2.7351 2.7351 2.9639 2.9639 3.1986 3.1986 3.3135 3.3135 3.3778 3.3778 4.5250 4.5250 4.6744 4.6744 6.4921 6.4921 7.2831 7.2831 7.9181 7.9181 8.9355 8.9355 9.0011 9.0011 9.0501 9.0501 9.0778 9.0778 9.1498 9.1499 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 0.9979 0.9979 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5234-0.4807 ( 22989 PWs) bands (ev): -15.5038 -15.5038 -15.4939 -15.4939 -14.5274 -14.5274 -14.4449 -14.4449 -14.4035 -14.4035 -14.3490 -14.3490 -9.9251 -9.9251 -9.8779 -9.8779 -4.5787 -4.5787 -4.3090 -4.3090 -4.2692 -4.2692 -3.6384 -3.6384 -2.9826 -2.9826 -2.9735 -2.9735 -2.8898 -2.8898 -2.8598 -2.8598 -2.7369 -2.7369 -2.6806 -2.6806 -1.9201 -1.9201 -1.4874 -1.4874 -1.2488 -1.2488 -0.8027 -0.8027 -0.7254 -0.7254 -0.7011 -0.7011 -0.6606 -0.6606 -0.5544 -0.5544 -0.2546 -0.2546 -0.0718 -0.0718 0.2037 0.2037 0.5531 0.5531 0.7895 0.7895 1.2207 1.2207 1.6931 1.6931 1.7887 1.7887 1.9012 1.9012 2.0784 2.0784 2.2440 2.2440 2.5955 2.5955 2.6984 2.6984 2.9399 2.9399 3.1918 3.1918 3.3003 3.3003 3.3557 3.3557 4.6014 4.6014 4.6599 4.6599 6.4257 6.4257 7.3113 7.3113 7.9790 7.9790 8.7789 8.7789 8.8398 8.8398 9.0647 9.0647 9.2078 9.2079 9.3499 9.3499 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 0.6316 0.6316 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2724 0.0000 ( 22985 PWs) bands (ev): -15.5172 -15.5172 -15.4885 -15.4885 -14.5039 -14.5039 -14.4282 -14.4282 -14.4241 -14.4241 -14.3570 -14.3570 -9.9195 -9.9195 -9.8822 -9.8822 -4.6197 -4.6197 -4.3480 -4.3480 -4.2730 -4.2730 -3.6110 -3.6110 -3.0658 -3.0658 -3.0300 -3.0300 -2.9480 -2.9480 -2.8581 -2.8581 -2.7106 -2.7106 -2.6197 -2.6197 -1.9191 -1.9191 -1.3059 -1.3059 -1.1988 -1.1988 -0.9561 -0.9561 -0.7372 -0.7372 -0.7087 -0.7087 -0.6480 -0.6480 -0.4195 -0.4195 -0.2869 -0.2869 -0.2084 -0.2084 0.3497 0.3497 0.6111 0.6111 0.7315 0.7315 1.6265 1.6265 1.8526 1.8526 1.8721 1.8721 1.9746 1.9746 2.0286 2.0286 2.1236 2.1236 2.4497 2.4497 2.6086 2.6086 2.9535 2.9535 3.1343 3.1343 3.2487 3.2487 3.3401 3.3401 4.5665 4.5665 4.7520 4.7520 6.3658 6.3658 6.7604 6.7604 8.0345 8.0345 8.6954 8.6954 8.7519 8.7519 8.8159 8.8159 8.9386 8.9386 8.9930 8.9930 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 0.9572 0.9572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2724 0.2958 ( 22990 PWs) bands (ev): -15.5100 -15.5100 -15.4924 -15.4924 -14.4952 -14.4952 -14.4701 -14.4701 -14.3843 -14.3843 -14.3685 -14.3685 -9.9235 -9.9235 -9.8816 -9.8816 -4.5188 -4.5188 -4.3198 -4.3198 -4.2691 -4.2691 -3.8198 -3.8198 -3.0311 -3.0311 -3.0154 -3.0154 -2.8835 -2.8835 -2.8285 -2.8285 -2.7485 -2.7485 -2.6291 -2.6291 -1.7466 -1.7466 -1.2836 -1.2836 -1.2209 -1.2209 -0.9748 -0.9748 -0.8213 -0.8213 -0.7216 -0.7216 -0.6557 -0.6557 -0.4156 -0.4156 -0.3538 -0.3538 -0.1681 -0.1681 0.2382 0.2382 0.5771 0.5771 0.7434 0.7434 1.4596 1.4596 1.7671 1.7671 1.8966 1.8966 1.9633 1.9633 2.0512 2.0512 2.2271 2.2271 2.5093 2.5093 2.6218 2.6218 2.9194 2.9194 3.1286 3.1286 3.2195 3.2195 3.3265 3.3265 4.6620 4.6620 4.7564 4.7564 6.3515 6.3515 7.0228 7.0228 8.0201 8.0201 8.6308 8.6308 8.6741 8.6741 8.8970 8.8970 9.1653 9.1653 9.4101 9.4102 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 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2.0396 2.1988 2.1988 2.5646 2.5646 2.7070 2.7070 2.9359 2.9359 3.1103 3.1103 3.2420 3.2420 3.3450 3.3450 4.6314 4.6314 4.7874 4.7874 6.3953 6.3953 7.3127 7.3127 8.0591 8.0591 8.7751 8.7751 8.8505 8.8505 9.0901 9.0901 9.3172 9.3172 9.3777 9.3777 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 0.1596 0.1596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0430-0.3698 ( 23004 PWs) bands (ev): -15.5006 -15.5006 -15.5004 -15.5004 -14.4963 -14.4963 -14.4723 -14.4723 -14.3800 -14.3800 -14.3716 -14.3716 -9.9218 -9.9218 -9.8851 -9.8851 -4.4890 -4.4890 -4.3003 -4.3003 -4.2715 -4.2715 -3.8642 -3.8642 -3.0130 -3.0130 -3.0023 -3.0023 -2.8568 -2.8568 -2.8521 -2.8521 -2.7179 -2.7179 -2.6639 -2.6639 -1.6821 -1.6821 -1.3551 -1.3551 -1.2287 -1.2287 -0.9916 -0.9916 -0.8318 -0.8318 -0.7053 -0.7053 -0.6609 -0.6609 -0.4252 -0.4252 -0.3619 -0.3619 -0.1555 -0.1555 0.2245 0.2245 0.5732 0.5732 0.8294 0.8294 1.2399 1.2399 1.7782 1.7782 1.8948 1.8948 1.9454 1.9454 2.0622 2.0622 2.1776 2.1776 2.5410 2.5410 2.6381 2.6381 2.9145 2.9145 3.1899 3.1899 3.3168 3.3168 3.4761 3.4761 4.4472 4.4472 4.6735 4.6735 6.3534 6.3534 7.2521 7.2521 8.0310 8.0310 8.5922 8.5922 8.6970 8.6970 8.9698 8.9698 9.2606 9.2606 9.5749 9.5778 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 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 0.0430-0.0740 ( 22977 PWs) bands (ev): -15.5082 -15.5082 -15.4927 -15.4927 -14.5113 -14.5113 -14.4377 -14.4377 -14.4134 -14.4134 -14.3577 -14.3577 -9.9221 -9.9221 -9.8848 -9.8848 -4.5679 -4.5679 -4.3156 -4.3156 -4.2686 -4.2686 -3.6673 -3.6673 -2.9961 -2.9961 -2.9897 -2.9897 -2.9121 -2.9121 -2.8734 -2.8734 -2.7023 -2.7023 -2.6662 -2.6662 -1.8649 -1.8649 -1.3541 -1.3541 -1.2900 -1.2900 -0.9488 -0.9488 -0.7411 -0.7411 -0.7026 -0.7026 -0.6212 -0.6212 -0.5246 -0.5246 -0.2974 -0.2974 -0.2118 -0.2118 0.3484 0.3484 0.5883 0.5883 0.8296 0.8296 1.2879 1.2879 1.7387 1.7387 1.8651 1.8651 1.9279 1.9279 2.0329 2.0329 2.1353 2.1353 2.5591 2.5591 2.6519 2.6519 2.9467 2.9467 3.2241 3.2241 3.3333 3.3333 3.4625 3.4625 4.4291 4.4291 4.6194 4.6194 6.3806 6.3806 7.1721 7.1721 8.0517 8.0517 8.7049 8.7049 8.8960 8.8960 8.9504 8.9504 9.1357 9.1357 9.2451 9.2451 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 0.3140 0.3140 0.0000 0.0000 0.0000 0.0000 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 0.0430 0.2219 ( 22969 PWs) bands (ev): -15.5053 -15.5053 -15.4957 -15.4957 -14.5040 -14.5040 -14.4595 -14.4595 -14.3932 -14.3932 -14.3635 -14.3635 -9.9219 -9.9219 -9.8850 -9.8850 -4.5220 -4.5220 -4.3069 -4.3069 -4.2717 -4.2717 -3.7869 -3.7869 -3.0087 -3.0087 -2.9987 -2.9987 -2.8831 -2.8831 -2.8493 -2.8493 -2.7122 -2.7122 -2.6648 -2.6648 -1.7527 -1.7527 -1.3645 -1.3645 -1.2475 -1.2475 -0.9725 -0.9725 -0.7939 -0.7939 -0.7042 -0.7042 -0.6483 -0.6483 -0.4697 -0.4697 -0.3276 -0.3276 -0.1804 -0.1804 0.2755 0.2755 0.5784 0.5784 0.8299 0.8299 1.2559 1.2559 1.7693 1.7693 1.8863 1.8863 1.9493 1.9493 2.0220 2.0220 2.1706 2.1706 2.5502 2.5502 2.6433 2.6433 2.9271 2.9271 3.2044 3.2044 3.3211 3.3211 3.4714 3.4714 4.4409 4.4409 4.6522 4.6522 6.3641 6.3641 7.2203 7.2203 8.0388 8.0388 8.6367 8.6367 8.7525 8.7525 8.9567 8.9567 9.2294 9.2294 9.4482 9.4482 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 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 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 0.2939-0.1849 ( 22971 PWs) bands (ev): -15.5040 -15.5040 -15.4955 -15.4955 -14.4830 -14.4830 -14.4582 -14.4582 -14.3948 -14.3948 -14.3864 -14.3864 -9.9298 -9.9298 -9.8899 -9.8899 -4.4754 -4.4754 -4.2887 -4.2887 -4.2463 -4.2463 -3.8207 -3.8207 -2.9836 -2.9836 -2.9450 -2.9450 -2.8360 -2.8360 -2.8263 -2.8263 -2.7360 -2.7360 -2.6749 -2.6749 -1.6292 -1.6292 -1.4862 -1.4862 -1.2303 -1.2303 -1.0971 -1.0971 -0.8554 -0.8554 -0.7093 -0.7093 -0.6723 -0.6723 -0.4736 -0.4736 -0.3663 -0.3663 -0.3527 -0.3527 0.4740 0.4740 0.6147 0.6147 0.7920 0.7920 1.3967 1.3967 1.6422 1.6422 1.8863 1.8863 1.9620 1.9620 1.9939 1.9939 2.0824 2.0824 2.5186 2.5186 2.6717 2.6717 2.9443 2.9443 3.2108 3.2108 3.2806 3.2806 3.3440 3.3440 4.5652 4.5652 4.6840 4.6840 6.3391 6.3391 7.1909 7.1909 8.2201 8.2201 8.7338 8.7338 8.8297 8.8297 8.9672 8.9672 9.2643 9.2643 9.3735 9.3735 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 0.9610 0.9610 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 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 0.2939 0.1109 ( 22973 PWs) bands (ev): -15.5056 -15.5056 -15.4941 -15.4941 -14.4785 -14.4785 -14.4500 -14.4500 -14.4064 -14.4064 -14.3870 -14.3870 -9.9305 -9.9305 -9.8918 -9.8918 -4.4810 -4.4810 -4.2917 -4.2917 -4.2418 -4.2418 -3.7934 -3.7934 -2.9867 -2.9867 -2.9318 -2.9318 -2.8374 -2.8374 -2.8235 -2.8235 -2.7310 -2.7310 -2.6778 -2.6778 -1.6461 -1.6461 -1.5046 -1.5046 -1.1955 -1.1955 -1.1282 -1.1282 -0.8717 -0.8717 -0.7096 -0.7096 -0.6723 -0.6723 -0.4634 -0.4634 -0.4020 -0.4020 -0.3671 -0.3671 0.5170 0.5170 0.6411 0.6411 0.7879 0.7879 1.4418 1.4418 1.6365 1.6365 1.8477 1.8477 1.9630 1.9630 1.9999 1.9999 2.0505 2.0505 2.5092 2.5092 2.6691 2.6691 2.9533 2.9533 3.2212 3.2212 3.2819 3.2819 3.3457 3.3457 4.5392 4.5392 4.6876 4.6876 6.3335 6.3335 7.1495 7.1495 8.2816 8.2816 8.7749 8.7749 8.8725 8.8725 8.9357 8.9357 9.2009 9.2009 9.3279 9.3280 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 0.9940 0.9940 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 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 0.2939 0.4067 ( 22987 PWs) bands (ev): -15.5017 -15.5017 -15.4965 -15.4965 -14.5172 -14.5172 -14.4508 -14.4508 -14.3992 -14.3992 -14.3569 -14.3569 -9.9262 -9.9262 -9.8810 -9.8810 -4.5343 -4.5343 -4.2970 -4.2970 -4.2688 -4.2688 -3.7360 -3.7360 -2.9794 -2.9794 -2.9695 -2.9695 -2.8730 -2.8730 -2.8507 -2.8507 -2.7396 -2.7396 -2.6766 -2.6766 -1.8053 -1.8053 -1.4575 -1.4575 -1.2555 -1.2555 -0.8958 -0.8958 -0.7563 -0.7563 -0.7115 -0.7115 -0.6662 -0.6662 -0.5312 -0.5312 -0.2860 -0.2860 -0.1537 -0.1537 0.2604 0.2604 0.5662 0.5662 0.7915 0.7915 1.2551 1.2551 1.6807 1.6807 1.8500 1.8500 1.9375 1.9375 2.0323 2.0323 2.2128 2.2128 2.5724 2.5724 2.6875 2.6875 2.9329 2.9329 3.1893 3.1893 3.2930 3.2930 3.3495 3.3495 4.6269 4.6269 4.6514 4.6514 6.3953 6.3953 7.3053 7.3053 8.0237 8.0237 8.7274 8.7274 8.8093 8.8093 9.0503 9.0503 9.2590 9.2590 9.4080 9.4080 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 0.2088 0.2088 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 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 0.2939-0.7765 ( 22996 PWs) bands (ev): -15.5077 -15.5077 -15.4892 -15.4892 -14.5439 -14.5439 -14.4257 -14.4257 -14.4195 -14.4195 -14.3368 -14.3368 -9.9231 -9.9231 -9.8723 -9.8723 -4.6705 -4.6705 -4.3300 -4.3300 -4.2666 -4.2666 -3.3573 -3.3573 -2.9924 -2.9924 -2.9785 -2.9785 -2.9187 -2.9187 -2.8935 -2.8935 -2.7224 -2.7224 -2.6933 -2.6933 -2.2212 -2.2212 -1.5365 -1.5365 -1.2493 -1.2493 -0.7213 -0.7213 -0.6727 -0.6727 -0.6418 -0.6418 -0.6123 -0.6123 -0.5806 -0.5806 -0.1903 -0.1903 0.0312 0.0312 0.2067 0.2067 0.5163 0.5163 0.7857 0.7857 1.1744 1.1744 1.6455 1.6455 1.6873 1.6873 1.8290 1.8290 2.2127 2.2127 2.2485 2.2485 2.6319 2.6319 2.7351 2.7351 2.9639 2.9639 3.1986 3.1986 3.3135 3.3135 3.3778 3.3778 4.5250 4.5250 4.6744 4.6744 6.4921 6.4921 7.2831 7.2831 7.9181 7.9181 8.9355 8.9355 9.0010 9.0010 9.0501 9.0501 9.0778 9.0778 9.1498 9.1498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 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 0.2939-0.4807 ( 22989 PWs) bands (ev): -15.5038 -15.5038 -15.4939 -15.4939 -14.5274 -14.5274 -14.4449 -14.4449 -14.4035 -14.4035 -14.3490 -14.3490 -9.9251 -9.9251 -9.8779 -9.8779 -4.5787 -4.5787 -4.3090 -4.3090 -4.2692 -4.2692 -3.6384 -3.6384 -2.9826 -2.9826 -2.9735 -2.9735 -2.8898 -2.8898 -2.8598 -2.8598 -2.7369 -2.7369 -2.6806 -2.6806 -1.9201 -1.9201 -1.4874 -1.4874 -1.2488 -1.2488 -0.8027 -0.8027 -0.7254 -0.7254 -0.7011 -0.7011 -0.6606 -0.6606 -0.5544 -0.5544 -0.2546 -0.2546 -0.0718 -0.0718 0.2037 0.2037 0.5531 0.5531 0.7895 0.7895 1.2207 1.2207 1.6931 1.6931 1.7887 1.7887 1.9012 1.9012 2.0784 2.0784 2.2440 2.2440 2.5955 2.5955 2.6984 2.6984 2.9399 2.9399 3.1918 3.1918 3.3003 3.3003 3.3557 3.3557 4.6014 4.6014 4.6599 4.6599 6.4257 6.4257 7.3113 7.3113 7.9790 7.9790 8.7789 8.7789 8.8398 8.8398 9.0647 9.0647 9.2078 9.2079 9.3499 9.3499 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 0.6316 0.6316 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4588-0.7395 ( 22996 PWs) bands (ev): -15.5048 -15.5048 -15.4932 -15.4932 -14.4612 -14.4612 -14.4275 -14.4275 -14.4259 -14.4259 -14.4098 -14.4098 -9.9375 -9.9375 -9.8949 -9.8949 -4.4599 -4.4599 -4.2818 -4.2818 -4.2197 -4.2197 -3.7754 -3.7754 -2.9791 -2.9791 -2.8587 -2.8587 -2.7779 -2.7779 -2.7616 -2.7616 -2.7601 -2.7601 -2.7438 -2.7438 -1.6434 -1.6434 -1.5661 -1.5661 -1.2665 -1.2665 -1.0007 -1.0007 -0.9959 -0.9959 -0.8058 -0.8058 -0.6707 -0.6707 -0.5337 -0.5337 -0.4953 -0.4953 -0.2843 -0.2843 0.6167 0.6167 0.7022 0.7022 0.7259 0.7259 1.4767 1.4767 1.5721 1.5721 1.8764 1.8764 1.9268 1.9268 1.9936 1.9936 2.0410 2.0410 2.4421 2.4421 2.7009 2.7009 2.9725 2.9725 3.1144 3.1144 3.2537 3.2537 3.3555 3.3555 4.5749 4.5749 4.7702 4.7702 6.3382 6.3382 7.1126 7.1126 8.5415 8.5415 8.8805 8.8805 8.9771 8.9771 9.0258 9.0258 9.0356 9.0356 9.2386 9.2386 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 0.9234 0.9234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4588-0.4437 ( 22940 PWs) bands (ev): -15.4988 -15.4988 -15.4978 -15.4978 -14.5065 -14.5065 -14.4379 -14.4379 -14.4132 -14.4132 -14.3689 -14.3689 -9.9332 -9.9332 -9.8851 -9.8851 -4.4953 -4.4953 -4.2741 -4.2741 -4.2537 -4.2537 -3.7575 -3.7575 -2.9553 -2.9553 -2.9029 -2.9029 -2.8604 -2.8604 -2.8110 -2.8110 -2.7717 -2.7717 -2.6873 -2.6873 -1.7504 -1.7504 -1.4343 -1.4343 -1.3396 -1.3396 -0.9842 -0.9842 -0.8040 -0.8040 -0.7563 -0.7563 -0.6703 -0.6703 -0.5695 -0.5695 -0.3126 -0.3126 -0.2666 -0.2666 0.4414 0.4414 0.5865 0.5865 0.7562 0.7562 1.3696 1.3696 1.5510 1.5510 1.9151 1.9151 1.9260 1.9260 2.0531 2.0531 2.0960 2.0960 2.5283 2.5283 2.7169 2.7169 2.9486 2.9486 3.1097 3.1097 3.2313 3.2313 3.3567 3.3567 4.6234 4.6234 4.7752 4.7752 6.3813 6.3813 7.2893 7.2893 8.1599 8.1599 8.7991 8.7991 9.0254 9.0254 9.1692 9.1692 9.2015 9.2015 9.2110 9.2111 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 0.2549 0.2549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4588-0.1479 ( 23010 PWs) bands (ev): -15.5053 -15.5053 -15.4889 -15.4889 -14.5512 -14.5512 -14.4260 -14.4260 -14.4187 -14.4187 -14.3339 -14.3339 -9.9265 -9.9265 -9.8692 -9.8692 -4.6764 -4.6764 -4.3239 -4.3239 -4.2603 -4.2603 -3.2793 -3.2793 -2.9860 -2.9860 -2.9302 -2.9302 -2.9038 -2.9038 -2.8765 -2.8765 -2.7708 -2.7708 -2.6944 -2.6944 -2.3111 -2.3111 -1.6067 -1.6067 -1.2466 -1.2466 -0.7102 -0.7102 -0.6684 -0.6684 -0.6525 -0.6525 -0.6036 -0.6036 -0.5651 -0.5651 -0.1799 -0.1799 0.0718 0.0718 0.1914 0.1914 0.5004 0.5004 0.7415 0.7415 1.1600 1.1600 1.6035 1.6035 1.6507 1.6507 1.7772 1.7772 2.2536 2.2536 2.2650 2.2650 2.6575 2.6575 2.7628 2.7628 2.9672 2.9672 3.0992 3.0992 3.3001 3.3001 3.3879 3.3879 4.5066 4.5066 4.8238 4.8238 6.5235 6.5235 7.3796 7.3796 7.9132 7.9132 9.0389 9.0389 9.0543 9.0543 9.0869 9.0869 9.1030 9.1030 9.2015 9.2015 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 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 the Fermi energy is 4.6088 ev ! total energy = -480.99015554 Ry Harris-Foulkes estimate = -480.99015555 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.78956495 Ry hartree contribution = 161.02305305 Ry xc contribution = -158.70516850 Ry ewald contribution = -265.51791297 Ry smearing contrib. (-TS) = -0.00056217 Ry convergence has been achieved in 16 iterations Writing output data file CsNiC2N2Cl.save init_run : 14.66s CPU 14.93s WALL ( 1 calls) electrons : 564.35s CPU 568.43s WALL ( 1 calls) Called by init_run: wfcinit : 13.64s CPU 13.79s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 479.19s CPU 482.54s WALL ( 16 calls) sum_band : 80.08s CPU 80.77s WALL ( 16 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.19s CPU 0.19s WALL ( 17 calls) newd : 4.77s CPU 4.80s WALL ( 17 calls) mix_rho : 0.19s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.53s WALL ( 1320 calls) cegterg : 454.44s CPU 457.38s WALL ( 640 calls) Called by sum_band: sum_band:bec : 4.18s CPU 4.18s WALL ( 640 calls) addusdens : 1.30s CPU 1.31s WALL ( 16 calls) Called by *egterg: h_psi : 361.63s CPU 364.46s WALL ( 2721 calls) s_psi : 15.54s CPU 15.66s WALL ( 2721 calls) g_psi : 0.38s CPU 0.39s WALL ( 2041 calls) cdiaghg : 51.10s CPU 51.15s WALL ( 2681 calls) cegterg:over : 12.91s CPU 12.93s WALL ( 2041 calls) cegterg:upda : 10.94s CPU 10.99s WALL ( 2041 calls) cegterg:last : 4.48s CPU 4.56s WALL ( 640 calls) cdiaghg:chol : 2.30s CPU 2.32s WALL ( 2681 calls) cdiaghg:inve : 1.64s CPU 1.57s WALL ( 2681 calls) cdiaghg:para : 3.22s CPU 3.23s WALL ( 5362 calls) Called by h_psi: h_psi:vloc : 318.92s CPU 321.66s WALL ( 2721 calls) h_psi:vnl : 42.12s CPU 42.21s WALL ( 2721 calls) add_vuspsi : 22.93s CPU 22.98s WALL ( 2721 calls) General routines calbec : 26.74s CPU 26.82s WALL ( 3361 calls) fft : 0.50s CPU 0.52s WALL ( 511 calls) ffts : 0.14s CPU 0.13s WALL ( 132 calls) fftw : 368.28s CPU 371.92s WALL ( 793400 calls) interpolate : 0.27s CPU 0.28s WALL ( 132 calls) Parallel routines fft_scatter : 162.08s CPU 164.30s WALL ( 794043 calls) PWSCF : 9m57.09s CPU 10m10.94s WALL This run was terminated on: 4:34:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=