Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:47:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 44 12 11388 4592 678 Max 82 45 13 11401 4633 693 Sum 2917 1593 439 410211 166177 24525 bravais-lattice index = 14 lattice parameter (alat) = 6.2922 a.u. unit-cell volume = 3015.5526 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 282.00 number of Kohn-Sham states= 338 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 402.0000 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)= 6.292221 celldm(2)= 2.297504 celldm(3)= 5.268643 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.297504 0.000000 ) a(3) = ( 0.000000 0.000000 5.268643 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.435255 -0.000000 ) b(3) = ( 0.000000 0.000000 0.189802 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Rh 17.00 102.90550 Rh( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1487521 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.6343214 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1487521 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6343214 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1487521 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6343214 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1487521 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.6343214 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.0632674), wk = 0.0444444 k( 3) = ( 0.0000000 0.1450850 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1450850 0.0632674), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0632674), wk = 0.0888889 k( 7) = ( 0.2000000 0.1450850 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1450850 0.0632674), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.0632674), wk = 0.0888889 k( 11) = ( 0.4000000 0.1450850 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1450850 0.0632674), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 410211 G-vectors FFT dimensions: ( 45, 96, 216) Smooth grid: 166177 G-vectors FFT dimensions: ( 30, 72, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.08 Mb ( 1178, 338) NL pseudopotentials 6.72 Mb ( 589, 748) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.09 Mb ( 11397) G-vector shells 0.04 Mb ( 5739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.30 Mb ( 1178, 1352) Each subspace H/S matrix 1.74 Mb ( 338, 338) Each matrix 7.72 Mb ( 748, 2, 338) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 281.94895, renormalised to 282.00000 Starting wfc are 424 randomized atomic wfcs total cpu time spent up to now is 20.7 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 67.1 secs total energy = -3001.93392420 Ry Harris-Foulkes estimate = -3008.07541999 Ry estimated scf accuracy < 7.04211026 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 5.9 total cpu time spent up to now is 179.9 secs total energy = -2984.70666700 Ry Harris-Foulkes estimate = -3043.64810547 Ry estimated scf accuracy < 442.79391748 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 7.2 total cpu time spent up to now is 296.4 secs total energy = -3002.37589510 Ry Harris-Foulkes estimate = -3010.93790398 Ry estimated scf accuracy < 53.54658171 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 5.7 total cpu time spent up to now is 355.2 secs total energy = -3007.15615009 Ry Harris-Foulkes estimate = -3007.72465493 Ry estimated scf accuracy < 2.23419645 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 6.8 total cpu time spent up to now is 415.8 secs total energy = -3007.28571751 Ry Harris-Foulkes estimate = -3007.38905681 Ry estimated scf accuracy < 0.98918932 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 4.4 total cpu time spent up to now is 462.8 secs total energy = -3007.14742202 Ry Harris-Foulkes estimate = -3007.33637046 Ry estimated scf accuracy < 0.69090036 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 10.5 total cpu time spent up to now is 552.4 secs total energy = -3007.26651679 Ry Harris-Foulkes estimate = -3007.27707848 Ry estimated scf accuracy < 0.09840725 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 8.4 total cpu time spent up to now is 634.2 secs total energy = -3007.26254889 Ry Harris-Foulkes estimate = -3007.27376134 Ry estimated scf accuracy < 0.03391673 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 6.8 total cpu time spent up to now is 704.6 secs total energy = -3007.26875775 Ry Harris-Foulkes estimate = -3007.26905497 Ry estimated scf accuracy < 0.00253599 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 6.0 total cpu time spent up to now is 782.1 secs total energy = -3007.26912530 Ry Harris-Foulkes estimate = -3007.26959730 Ry estimated scf accuracy < 0.00225025 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 2.4 total cpu time spent up to now is 821.2 secs total energy = -3007.26926142 Ry Harris-Foulkes estimate = -3007.26930371 Ry estimated scf accuracy < 0.00010044 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 5.7 total cpu time spent up to now is 898.7 secs total energy = -3007.26934627 Ry Harris-Foulkes estimate = -3007.26937238 Ry estimated scf accuracy < 0.00017185 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 933.0 secs total energy = -3007.26934519 Ry Harris-Foulkes estimate = -3007.26935290 Ry estimated scf accuracy < 0.00003866 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.3 total cpu time spent up to now is 987.7 secs total energy = -3007.26935429 Ry Harris-Foulkes estimate = -3007.26935547 Ry estimated scf accuracy < 0.00000583 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 2.7 total cpu time spent up to now is 1026.8 secs total energy = -3007.26935413 Ry Harris-Foulkes estimate = -3007.26935457 Ry estimated scf accuracy < 0.00000263 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-10, avg # of iterations = 4.8 total cpu time spent up to now is 1079.5 secs total energy = -3007.26935445 Ry Harris-Foulkes estimate = -3007.26935463 Ry estimated scf accuracy < 0.00000088 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 4.2 total cpu time spent up to now is 1125.5 secs total energy = -3007.26935455 Ry Harris-Foulkes estimate = -3007.26935456 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 5.2 total cpu time spent up to now is 1194.6 secs total energy = -3007.26935455 Ry Harris-Foulkes estimate = -3007.26935458 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 4.8 total cpu time spent up to now is 1246.6 secs total energy = -3007.26935456 Ry Harris-Foulkes estimate = -3007.26935456 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-12, avg # of iterations = 5.9 total cpu time spent up to now is 1304.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20807 PWs) bands (ev): -65.0426 -65.0426 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -36.6784 -36.6784 -36.6784 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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 0.0633 ( 20824 PWs) bands (ev): -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -36.6784 -36.6784 -36.6784 -36.6784 -36.5109 -36.5109 -36.5109 -36.5109 -36.5047 -36.5047 -36.5047 -36.5047 -36.4599 -36.4599 -36.4597 -36.4597 -36.4563 -36.4563 -36.4561 -36.4561 -35.6452 -35.6452 -35.6452 -35.6452 -35.6380 -35.6380 -35.6380 -35.6380 -31.7741 -31.7741 -31.7741 -31.7741 -31.7732 -31.7732 -31.7732 -31.7732 -31.7284 -31.7284 -31.7284 -31.7284 -31.7245 -31.7245 -31.7245 -31.7245 -15.6500 -15.6500 -15.6500 -15.6500 -15.4733 -15.4733 -15.4732 -15.4732 -15.4679 -15.4679 -15.4676 -15.4676 -15.4334 -15.4334 -15.4315 -15.4315 -15.4210 -15.4210 -15.4195 -15.4195 -15.1794 -15.1794 -15.1794 -15.1794 -15.0706 -15.0706 -15.0705 -15.0705 -15.0064 -15.0064 -15.0061 -15.0061 -14.9988 -14.9988 -14.9968 -14.9968 -14.9650 -14.9650 -14.9612 -14.9612 -14.9302 -14.9302 -14.9285 -14.9285 -14.8780 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9.7010 9.7010 9.8857 9.8857 9.9366 9.9366 9.9799 9.9799 10.2234 10.2234 10.2865 10.2865 10.4766 10.4766 10.6378 10.6378 10.6925 10.6925 10.7570 10.7570 10.7724 10.7724 10.8234 10.8234 10.9006 10.9006 10.9096 10.9096 11.0038 11.0038 11.0145 11.0145 11.1835 11.1835 11.2954 11.2954 11.3587 11.3587 11.3679 11.3679 11.6382 11.6382 11.9252 11.9252 12.2018 12.2018 12.2136 12.2136 12.7367 12.7367 12.8151 12.8151 13.1211 13.1211 13.1490 13.1490 13.2678 13.2678 13.2854 13.2854 13.6305 13.6305 13.6379 13.6379 13.9891 13.9891 13.9948 13.9948 14.2633 14.2633 14.2779 14.2779 14.3089 14.3089 14.4044 14.4044 14.4885 14.4885 14.5190 14.5190 14.6721 14.6721 14.7534 14.7534 14.9182 14.9182 14.9337 14.9337 14.9672 14.9672 15.0171 15.0171 15.0546 15.0546 15.0707 15.0707 15.0853 15.0853 15.1140 15.1140 15.1812 15.1812 15.1879 15.1879 15.2373 15.2373 15.3424 15.3424 15.3561 15.3561 15.4658 15.4658 15.4754 15.4754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0253 0.0253 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1451-0.0000 ( 20804 PWs) bands (ev): -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -36.6784 -36.6784 -36.6784 -36.6784 -36.5094 -36.5094 -36.5093 -36.5093 -36.5062 -36.5062 -36.5062 -36.5062 -36.4601 -36.4601 -36.4599 -36.4599 -36.4561 -36.4561 -36.4559 -36.4559 -35.6434 -35.6434 -35.6434 -35.6434 -35.6398 -35.6398 -35.6398 -35.6398 -31.7739 -31.7739 -31.7739 -31.7739 -31.7734 -31.7734 -31.7734 -31.7734 -31.7274 -31.7274 -31.7274 -31.7274 -31.7255 -31.7255 -31.7255 -31.7255 -15.6498 -15.6498 -15.6498 -15.6498 -15.4719 -15.4719 -15.4713 -15.4713 -15.4695 -15.4695 -15.4683 -15.4683 -15.4366 -15.4366 -15.4345 -15.4345 -15.4179 -15.4179 -15.4165 -15.4165 -15.1805 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4.9486 5.2605 5.2605 5.5046 5.5046 5.7577 5.7577 6.2242 6.2242 6.2534 6.2534 6.8653 6.8653 6.9541 6.9541 8.5075 8.5075 8.7815 8.7815 9.0770 9.0770 9.2264 9.2264 9.4183 9.4183 9.4906 9.4906 9.5174 9.5174 9.5670 9.5670 9.6809 9.6809 9.7924 9.7924 9.8741 9.8741 10.1641 10.1641 10.3098 10.3098 10.3951 10.3951 10.4778 10.4778 10.7702 10.7702 10.8186 10.8186 10.8316 10.8316 10.8976 10.8976 10.9047 10.9047 10.9936 10.9936 11.0335 11.0335 11.0555 11.0555 11.1017 11.1017 11.2251 11.2251 11.2474 11.2474 11.5825 11.5825 11.8188 11.8188 11.8752 11.8752 11.9021 11.9021 12.3935 12.3935 12.4195 12.4195 12.4857 12.4857 12.7061 12.7061 12.8149 12.8149 13.1002 13.1002 13.1862 13.1862 13.2226 13.2226 13.5149 13.5149 13.5753 13.5753 14.0977 14.0977 14.1023 14.1023 14.1592 14.1592 14.1996 14.1996 14.4187 14.4187 14.4677 14.4677 14.5361 14.5361 14.6388 14.6388 14.6927 14.6927 14.7622 14.7622 14.7674 14.7674 14.8311 14.8311 14.8345 14.8345 14.8744 14.8744 14.9192 14.9192 15.0228 15.0228 15.1117 15.1117 15.2359 15.2359 15.2840 15.2840 15.3056 15.3056 15.3614 15.3614 15.3726 15.3726 15.4361 15.4361 15.4538 15.4538 15.4619 15.4619 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1078 0.1078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1451 0.0633 ( 20818 PWs) bands (ev): -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -65.0425 -36.6784 -36.6784 -36.6784 -36.6784 -36.5094 -36.5094 -36.5093 -36.5093 -36.5062 -36.5062 -36.5062 -36.5062 -36.4601 -36.4601 -36.4600 -36.4600 -36.4561 -36.4561 -36.4560 -36.4560 -35.6434 -35.6434 -35.6434 -35.6434 -35.6398 -35.6398 -35.6398 -35.6398 -31.7739 -31.7739 -31.7739 -31.7739 -31.7734 -31.7734 -31.7734 -31.7734 -31.7274 -31.7274 -31.7274 -31.7274 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14.2219 14.2219 14.4134 14.4134 14.4385 14.4385 14.5227 14.5227 14.5532 14.5532 14.7409 14.7409 14.7510 14.7510 14.7748 14.7748 14.8212 14.8212 14.8705 14.8705 14.9169 14.9169 14.9292 14.9292 15.0061 15.0061 15.1209 15.1209 15.1837 15.1837 15.3004 15.3004 15.3217 15.3217 15.3407 15.3407 15.3886 15.3886 15.4036 15.4036 15.4336 15.4336 15.4822 15.4822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7410 0.7410 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 20801 PWs) bands (ev): -65.0419 -65.0419 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -36.6730 -36.6730 -36.6730 -36.6730 -36.5036 -36.5036 -36.5025 -36.5025 -36.5004 -36.5004 -36.5002 -36.5002 -36.4554 -36.4554 -36.4553 -36.4553 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-1.6155 -1.6155 -1.6145 -1.6145 -1.6121 -1.6121 -0.8989 -0.8989 -0.8979 -0.8979 -0.8910 -0.8910 -0.8909 -0.8909 -0.8689 -0.8689 -0.8669 -0.8669 -0.8639 -0.8639 -0.8636 -0.8636 -0.8436 -0.8436 -0.8424 -0.8424 -0.8363 -0.8363 -0.8358 -0.8358 -0.7992 -0.7992 -0.7977 -0.7977 -0.7908 -0.7908 -0.7886 -0.7886 -0.7573 -0.7573 -0.7558 -0.7558 -0.7530 -0.7530 -0.7512 -0.7512 -0.7367 -0.7367 -0.7362 -0.7362 -0.7330 -0.7330 -0.7321 -0.7321 5.2489 5.2489 5.5749 5.5749 5.8242 5.8242 6.4077 6.4077 7.2293 7.2293 7.2657 7.2657 7.3784 7.3784 7.4366 7.4366 9.1604 9.1604 9.3975 9.3975 9.4902 9.4902 9.6267 9.6267 9.7029 9.7029 9.8471 9.8471 9.8597 9.8597 10.0667 10.0667 10.1200 10.1200 10.1363 10.1363 10.1652 10.1652 10.2670 10.2670 10.3121 10.3121 10.3579 10.3579 10.4471 10.4471 10.5586 10.5586 10.6043 10.6043 10.6365 10.6365 10.7032 10.7032 10.7579 10.7579 10.8086 10.8086 10.8526 10.8526 10.9326 10.9326 10.9694 10.9694 11.0998 11.0998 11.2973 11.2973 11.4211 11.4211 11.4811 11.4811 11.5751 11.5751 12.3934 12.3934 12.4526 12.4526 12.4676 12.4676 12.5114 12.5114 12.8813 12.8813 12.9736 12.9736 13.0608 13.0608 13.1284 13.1284 13.2393 13.2393 13.4507 13.4507 13.4943 13.4943 13.7218 13.7218 14.0174 14.0174 14.1399 14.1399 14.1617 14.1617 14.1845 14.1845 14.2536 14.2536 14.4224 14.4224 14.4728 14.4728 14.5558 14.5558 14.5894 14.5894 14.6847 14.6847 14.7092 14.7092 14.8174 14.8174 14.8878 14.8878 14.9141 14.9141 14.9545 14.9545 14.9693 14.9693 15.0574 15.0574 15.0633 15.0633 15.1236 15.1236 15.1898 15.1898 15.2133 15.2133 15.2761 15.2761 15.3150 15.3150 15.5607 15.5614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6857 0.6857 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.0633 ( 20772 PWs) bands (ev): -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -36.6730 -36.6730 -36.6730 -36.6730 -36.5036 -36.5036 -36.5025 -36.5025 -36.5004 -36.5004 -36.5002 -36.5002 -36.4554 -36.4554 -36.4554 -36.4554 -36.4483 -36.4483 -36.4482 -36.4482 -35.6501 -35.6501 -35.6481 -35.6481 -35.6428 -35.6428 -35.6420 -35.6420 -31.7826 -31.7826 -31.7819 -31.7819 -31.7804 -31.7804 -31.7804 -31.7804 -31.7291 -31.7291 -31.7289 -31.7289 -31.7270 -31.7270 -31.7270 -31.7270 -15.6584 -15.6584 -15.6584 -15.6584 -15.4814 -15.4814 -15.4808 -15.4808 -15.4764 -15.4764 -15.4757 -15.4757 -15.4432 -15.4432 -15.4419 -15.4419 -15.4328 -15.4328 -15.4317 -15.4317 -15.1749 -15.1749 -15.1749 -15.1749 -15.1145 -15.1145 -15.1144 -15.1144 -15.0069 -15.0069 -15.0059 -15.0059 -14.9999 -14.9999 -14.9985 -14.9985 -14.9627 -14.9627 -14.9610 -14.9610 -14.9331 -14.9331 -14.9300 -14.9300 -14.9189 -14.9189 -14.9175 -14.9175 -14.9072 -14.9072 -14.9058 -14.9058 -14.9030 -14.9030 -14.9023 -14.9023 -14.8952 -14.8952 -14.8924 -14.8924 -1.7336 -1.7336 -1.7334 -1.7334 -1.7261 -1.7261 -1.7260 -1.7260 -1.6895 -1.6895 -1.6893 -1.6893 -1.6861 -1.6861 -1.6857 -1.6857 -1.6513 -1.6513 -1.6511 -1.6511 -1.6496 -1.6496 -1.6473 -1.6473 -1.6170 -1.6170 -1.6159 -1.6159 -1.6140 -1.6140 -1.6122 -1.6122 -0.8989 -0.8989 -0.8979 -0.8979 -0.8910 -0.8910 -0.8909 -0.8909 -0.8689 -0.8689 -0.8668 -0.8668 -0.8638 -0.8638 -0.8637 -0.8637 -0.8435 -0.8435 -0.8425 -0.8425 -0.8363 -0.8363 -0.8356 -0.8356 -0.7989 -0.7989 -0.7981 -0.7981 -0.7903 -0.7903 -0.7889 -0.7889 -0.7574 -0.7574 -0.7556 -0.7556 -0.7528 -0.7528 -0.7514 -0.7514 -0.7367 -0.7367 -0.7361 -0.7361 -0.7331 -0.7331 -0.7320 -0.7320 5.2981 5.2981 5.4364 5.4364 6.0164 6.0164 6.2809 6.2809 7.2539 7.2539 7.2676 7.2676 7.3882 7.3882 7.4194 7.4194 9.2589 9.2589 9.4101 9.4101 9.4750 9.4750 9.5047 9.5047 9.8025 9.8025 9.8484 9.8484 9.8624 9.8624 10.0226 10.0226 10.1098 10.1098 10.1501 10.1501 10.1606 10.1606 10.1950 10.1950 10.3090 10.3090 10.3352 10.3352 10.4365 10.4365 10.4851 10.4851 10.6299 10.6299 10.6396 10.6396 10.7212 10.7212 10.7457 10.7457 10.7863 10.7863 10.8765 10.8765 10.9129 10.9129 10.9841 10.9841 11.1284 11.1284 11.2295 11.2295 11.5552 11.5552 11.7092 11.7092 11.7842 11.7842 11.9939 11.9939 12.2639 12.2639 12.2886 12.2886 12.7656 12.7656 12.9210 12.9210 12.9787 12.9787 13.0589 13.0589 13.1991 13.1991 13.2538 13.2538 13.4453 13.4453 13.4722 13.4722 13.7931 13.7931 13.9422 13.9422 14.0536 14.0536 14.0983 14.0983 14.2347 14.2347 14.2626 14.2626 14.5219 14.5219 14.5380 14.5380 14.5510 14.5510 14.6447 14.6447 14.6627 14.6627 14.7593 14.7593 14.7990 14.7990 14.8542 14.8542 14.9195 14.9195 14.9638 14.9638 14.9852 14.9852 15.0301 15.0301 15.0386 15.0386 15.1180 15.1180 15.1699 15.1699 15.2023 15.2023 15.2728 15.2728 15.3239 15.3239 15.4552 15.4553 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1451-0.0000 ( 20801 PWs) bands (ev): -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -36.6730 -36.6730 -36.6730 -36.6730 -36.5031 -36.5031 -36.5024 -36.5024 -36.5008 -36.5008 -36.5006 -36.5006 -36.4555 -36.4555 -36.4555 -36.4555 -36.4482 -36.4482 -36.4481 -36.4481 -35.6494 -35.6494 -35.6483 -35.6483 -35.6429 -35.6429 -35.6424 -35.6424 -31.7825 -31.7825 -31.7821 -31.7821 -31.7804 -31.7804 -31.7804 -31.7804 -31.7287 -31.7287 -31.7286 -31.7286 -31.7275 -31.7275 -31.7274 -31.7274 -15.6584 -15.6584 -15.6583 -15.6583 -15.4807 -15.4807 -15.4800 -15.4800 -15.4770 -15.4770 -15.4761 -15.4761 -15.4464 -15.4464 -15.4447 -15.4447 -15.4296 -15.4296 -15.4285 -15.4285 -15.1758 -15.1758 -15.1757 -15.1757 -15.1150 -15.1150 -15.1150 -15.1150 -15.0050 -15.0050 -15.0040 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7.3914 7.3914 9.0781 9.0781 9.3143 9.3143 9.6388 9.6388 9.6876 9.6876 9.7803 9.7803 9.8632 9.8632 9.9133 9.9133 9.9599 9.9599 10.0401 10.0401 10.0878 10.0878 10.1240 10.1240 10.2088 10.2088 10.3661 10.3661 10.4332 10.4332 10.5041 10.5041 10.5905 10.5905 10.6156 10.6156 10.6523 10.6523 10.7234 10.7234 10.8023 10.8023 10.8940 10.8940 10.9186 10.9186 11.0049 11.0049 11.0990 11.0990 11.4138 11.4138 11.4309 11.4309 11.8241 11.8241 11.9221 11.9221 11.9440 11.9440 12.1922 12.1922 12.4576 12.4576 12.4841 12.4841 12.5677 12.5677 12.7126 12.7126 12.9053 12.9053 13.0492 13.0492 13.0725 13.0725 13.1562 13.1562 13.4336 13.4336 13.4580 13.4580 13.6562 13.6562 13.6755 13.6755 13.8457 13.8457 14.0347 14.0347 14.2451 14.2451 14.3644 14.3644 14.5044 14.5044 14.5100 14.5100 14.6087 14.6087 14.6939 14.6939 14.7643 14.7643 14.8005 14.8005 14.8182 14.8182 14.8468 14.8468 14.8756 14.8756 14.9142 14.9142 14.9437 14.9437 14.9815 14.9815 15.0855 15.0855 15.0965 15.0965 15.1184 15.1184 15.1316 15.1316 15.2745 15.2745 15.3377 15.3377 15.3807 15.3807 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8363 0.8363 0.4794 0.4794 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1451 0.0633 ( 20785 PWs) bands (ev): -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -65.0418 -36.6730 -36.6730 -36.6730 -36.6730 -36.5031 -36.5031 -36.5024 -36.5024 -36.5008 -36.5008 -36.5006 -36.5006 -36.4555 -36.4555 -36.4555 -36.4555 -36.4482 -36.4482 -36.4481 -36.4481 -35.6494 -35.6494 -35.6483 -35.6483 -35.6429 -35.6429 -35.6424 -35.6424 -31.7825 -31.7825 -31.7821 -31.7821 -31.7804 -31.7804 -31.7804 -31.7804 -31.7287 -31.7287 -31.7285 -31.7285 -31.7275 -31.7275 -31.7274 -31.7274 -15.6583 -15.6583 -15.6583 -15.6583 -15.4806 -15.4806 -15.4802 -15.4802 -15.4768 -15.4768 -15.4763 -15.4763 -15.4460 -15.4460 -15.4451 -15.4451 -15.4293 -15.4293 -15.4287 -15.4287 -15.1757 -15.1757 -15.1757 -15.1757 -15.1150 -15.1150 -15.1150 -15.1150 -15.0049 -15.0049 -15.0041 -15.0041 -15.0009 -15.0009 -15.0004 -15.0004 -14.9564 -14.9564 -14.9557 -14.9557 -14.9388 -14.9388 -14.9373 -14.9373 -14.9173 -14.9173 -14.9161 -14.9161 -14.9111 -14.9111 -14.9096 -14.9096 -14.9005 -14.9005 -14.8985 -14.8985 -14.8942 -14.8942 -14.8935 -14.8935 -1.7333 -1.7333 -1.7332 -1.7332 -1.7260 -1.7260 -1.7259 -1.7259 -1.6898 -1.6898 -1.6896 -1.6896 -1.6872 -1.6872 -1.6868 -1.6868 -1.6507 -1.6507 -1.6505 -1.6505 -1.6490 -1.6490 -1.6478 -1.6478 -1.6167 -1.6167 -1.6161 -1.6161 -1.6142 -1.6142 -1.6132 -1.6132 -0.8984 -0.8984 -0.8980 -0.8980 -0.8911 -0.8911 -0.8910 -0.8910 -0.8683 -0.8683 -0.8675 -0.8675 -0.8648 -0.8648 -0.8641 -0.8641 -0.8426 -0.8426 -0.8418 -0.8418 -0.8386 -0.8386 -0.8379 -0.8379 -0.7974 -0.7974 -0.7968 -0.7968 -0.7918 -0.7918 -0.7913 -0.7913 -0.7557 -0.7557 -0.7548 -0.7548 -0.7523 -0.7523 -0.7517 -0.7517 -0.7394 -0.7394 -0.7387 -0.7387 -0.7277 -0.7277 -0.7271 -0.7271 5.5589 5.5589 5.6781 5.6781 6.1176 6.1176 6.2112 6.2112 6.6923 6.6923 6.7349 6.7349 7.3327 7.3327 7.3789 7.3789 9.1525 9.1525 9.2784 9.2784 9.6409 9.6409 9.6821 9.6821 9.7793 9.7793 9.8504 9.8504 9.9111 9.9111 9.9305 9.9305 10.0431 10.0431 10.0873 10.0873 10.1429 10.1429 10.1869 10.1869 10.3834 10.3834 10.4173 10.4173 10.5243 10.5243 10.5645 10.5645 10.6202 10.6202 10.6549 10.6549 10.7601 10.7601 10.8077 10.8077 10.8785 10.8785 10.9018 10.9018 11.0310 11.0310 11.0659 11.0659 11.3818 11.3818 11.5686 11.5686 11.6865 11.6865 11.8246 11.8246 12.1106 12.1106 12.2279 12.2279 12.2972 12.2972 12.4396 12.4396 12.6787 12.6787 12.8276 12.8276 12.8961 12.8961 12.9870 12.9870 13.1419 13.1419 13.2291 13.2291 13.4246 13.4246 13.4506 13.4506 13.4805 13.4805 13.5362 13.5362 14.0082 14.0082 14.1656 14.1656 14.2135 14.2135 14.3219 14.3219 14.4943 14.4943 14.5209 14.5209 14.5866 14.5866 14.6626 14.6626 14.7636 14.7636 14.7843 14.7843 14.8218 14.8218 14.8422 14.8422 14.8583 14.8583 14.8794 14.8794 14.9976 14.9976 15.0106 15.0106 15.0925 15.0925 15.1157 15.1157 15.1414 15.1414 15.1678 15.1678 15.2188 15.2188 15.2889 15.2889 15.4080 15.4080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 20695 PWs) bands (ev): -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -36.6643 -36.6643 -36.6643 -36.6643 -36.4957 -36.4957 -36.4951 -36.4951 -36.4889 -36.4889 -36.4888 -36.4888 -36.4444 -36.4444 -36.4438 -36.4438 -36.4391 -36.4391 -36.4386 -36.4386 -35.6559 -35.6559 -35.6544 -35.6544 -35.6502 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-0.9152 -0.9152 -0.9139 -0.9139 -0.8723 -0.8723 -0.8713 -0.8713 -0.8587 -0.8587 -0.8576 -0.8576 -0.8094 -0.8094 -0.8089 -0.8089 -0.8069 -0.8069 -0.8047 -0.8047 -0.7922 -0.7922 -0.7879 -0.7879 -0.7778 -0.7778 -0.7751 -0.7751 -0.7285 -0.7285 -0.7269 -0.7269 -0.7246 -0.7246 -0.7226 -0.7226 -0.7029 -0.7029 -0.7017 -0.7017 -0.6966 -0.6966 -0.6955 -0.6955 6.9016 6.9016 7.1059 7.1059 7.2971 7.2971 7.6224 7.6224 8.3558 8.3558 8.3773 8.3773 8.4553 8.4553 8.4699 8.4699 9.6907 9.6907 9.7674 9.7674 9.8037 9.8037 9.8198 9.8198 9.8714 9.8714 9.9647 9.9647 9.9866 9.9866 10.1546 10.1546 10.2390 10.2390 10.2572 10.2572 10.3140 10.3140 10.3513 10.3513 10.3804 10.3804 10.4180 10.4180 10.5141 10.5141 10.5902 10.5902 10.6476 10.6476 10.7361 10.7361 10.7625 10.7625 10.7859 10.7859 10.9968 10.9968 11.0717 11.0717 11.1237 11.1237 11.4389 11.4389 11.5587 11.5587 11.7285 11.7285 11.7890 11.7890 11.8243 11.8243 11.8547 11.8547 11.9030 11.9030 11.9647 11.9647 11.9931 11.9931 12.0619 12.0619 12.1865 12.1865 12.2385 12.2385 12.3666 12.3666 12.4244 12.4244 12.5811 12.5811 13.0068 13.0068 13.0944 13.0944 13.5825 13.5825 13.6371 13.6371 13.7450 13.7450 13.7547 13.7547 13.9658 13.9658 13.9951 13.9951 14.0078 14.0078 14.2997 14.2997 14.3227 14.3227 14.4282 14.4282 14.5272 14.5272 14.6194 14.6194 14.6226 14.6226 14.7467 14.7467 14.9714 14.9714 15.0159 15.0159 15.0775 15.0775 15.1220 15.1220 15.1420 15.1420 15.2385 15.2385 15.2470 15.2470 15.2939 15.2939 15.3382 15.3382 15.4112 15.4112 15.5842 15.5842 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.1556 0.1556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.0633 ( 20703 PWs) bands (ev): -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0406 -65.0406 -36.6643 -36.6643 -36.6643 -36.6643 -36.4957 -36.4957 -36.4951 -36.4951 -36.4889 -36.4889 -36.4888 -36.4888 -36.4443 -36.4443 -36.4439 -36.4439 -36.4390 -36.4390 -36.4387 -36.4387 -35.6559 -35.6559 -35.6544 -35.6544 -35.6502 -35.6502 -35.6496 -35.6496 -31.7961 -31.7961 -31.7957 -31.7957 -31.7931 -31.7931 -31.7930 -31.7930 -31.7305 -31.7305 -31.7304 -31.7304 -31.7292 -31.7292 -31.7290 -31.7290 -15.6789 -15.6789 -15.6789 -15.6789 -15.5017 -15.5017 -15.5010 -15.5010 -15.4951 -15.4951 -15.4948 -15.4948 -15.4665 -15.4665 -15.4659 -15.4659 -15.4599 -15.4599 -15.4595 -15.4595 -15.1873 -15.1873 -15.1872 -15.1872 -15.1588 -15.1588 -15.1588 -15.1588 -15.0307 -15.0307 -15.0298 -15.0298 -15.0220 -15.0220 -15.0211 -15.0211 -14.9857 -14.9857 -14.9850 -14.9850 -14.9711 -14.9711 -14.9702 -14.9702 -14.9556 -14.9556 -14.9520 -14.9520 -14.9440 -14.9440 -14.9431 -14.9431 -14.9337 -14.9337 -14.9264 -14.9264 -14.9075 -14.9075 -14.9036 -14.9036 -1.7205 -1.7205 -1.7204 -1.7204 -1.7177 -1.7177 -1.7174 -1.7174 -1.6907 -1.6907 -1.6903 -1.6903 -1.6878 -1.6878 -1.6875 -1.6875 -1.6447 -1.6447 -1.6424 -1.6424 -1.6386 -1.6386 -1.6373 -1.6373 -1.6221 -1.6221 -1.6207 -1.6207 -1.6172 -1.6172 -1.6162 -1.6162 -0.9241 -0.9241 -0.9233 -0.9233 -0.9148 -0.9148 -0.9142 -0.9142 -0.8721 -0.8721 -0.8715 -0.8715 -0.8585 -0.8585 -0.8577 -0.8577 -0.8094 -0.8094 -0.8091 -0.8091 -0.8066 -0.8066 -0.8048 -0.8048 -0.7914 -0.7914 -0.7893 -0.7893 -0.7770 -0.7770 -0.7755 -0.7755 -0.7284 -0.7284 -0.7272 -0.7272 -0.7241 -0.7241 -0.7229 -0.7229 -0.7028 -0.7028 -0.7019 -0.7019 -0.6963 -0.6963 -0.6958 -0.6958 6.9341 6.9341 7.0235 7.0235 7.4066 7.4066 7.5561 7.5561 8.3627 8.3627 8.3765 8.3765 8.4582 8.4582 8.4668 8.4668 9.6975 9.6975 9.7490 9.7490 9.8038 9.8038 9.8137 9.8137 9.8866 9.8866 9.9734 9.9734 10.0324 10.0324 10.1315 10.1315 10.2151 10.2151 10.2539 10.2539 10.3090 10.3090 10.3216 10.3216 10.3924 10.3924 10.4479 10.4479 10.5171 10.5171 10.6096 10.6096 10.6432 10.6432 10.6731 10.6731 10.7434 10.7434 10.7735 10.7735 11.0630 11.0630 11.1115 11.1115 11.1571 11.1571 11.3618 11.3618 11.6184 11.6184 11.6891 11.6891 11.7381 11.7381 11.7689 11.7689 11.8297 11.8297 11.8860 11.8860 12.0053 12.0053 12.0251 12.0251 12.1736 12.1736 12.1806 12.1806 12.2646 12.2646 12.3854 12.3854 12.4219 12.4219 12.4701 12.4701 13.0362 13.0362 13.0938 13.0938 13.5774 13.5774 13.6108 13.6108 13.7402 13.7402 13.7521 13.7521 13.9341 13.9341 13.9660 13.9660 14.0883 14.0883 14.2350 14.2350 14.4571 14.4571 14.4677 14.4677 14.5613 14.5613 14.5722 14.5722 14.6365 14.6365 14.7279 14.7279 14.8737 14.8737 15.0044 15.0044 15.0821 15.0821 15.1531 15.1531 15.1691 15.1691 15.2251 15.2251 15.2404 15.2404 15.3964 15.3964 15.4080 15.4080 15.4496 15.4496 15.5089 15.5089 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9301 0.9301 0.1616 0.1616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1451-0.0000 ( 20738 PWs) bands (ev): -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -36.6643 -36.6643 -36.6643 -36.6643 -36.4941 -36.4941 -36.4936 -36.4936 -36.4906 -36.4906 -36.4903 -36.4903 -36.4444 -36.4444 -36.4440 -36.4440 -36.4388 -36.4388 -36.4385 -36.4385 -35.6551 -35.6551 -35.6542 -35.6542 -35.6506 -35.6506 -35.6502 -35.6502 -31.7955 -31.7955 -31.7952 -31.7952 -31.7937 -31.7937 -31.7936 -31.7936 -31.7302 -31.7302 -31.7301 -31.7301 -31.7295 -31.7295 -31.7293 -31.7293 -15.6790 -15.6790 -15.6789 -15.6789 -15.5004 -15.5004 -15.4997 -15.4997 -15.4965 -15.4965 -15.4961 -15.4961 -15.4696 -15.4696 -15.4688 -15.4688 -15.4564 -15.4564 -15.4559 -15.4559 -15.1880 -15.1880 -15.1879 -15.1879 -15.1590 -15.1590 -15.1589 -15.1589 -15.0283 -15.0283 -15.0277 -15.0277 -15.0241 -15.0241 -15.0232 -15.0232 -14.9844 -14.9844 -14.9833 -14.9833 -14.9761 -14.9761 -14.9749 -14.9749 -14.9529 -14.9529 -14.9480 -14.9480 -14.9469 -14.9469 -14.9442 -14.9442 -14.9269 -14.9269 -14.9190 -14.9190 -14.9124 -14.9124 -14.9090 -14.9090 -1.7226 -1.7226 -1.7225 -1.7225 -1.7151 -1.7151 -1.7148 -1.7148 -1.6919 -1.6919 -1.6916 -1.6916 -1.6873 -1.6873 -1.6869 -1.6869 -1.6431 -1.6431 -1.6409 -1.6409 -1.6396 -1.6396 -1.6376 -1.6376 -1.6218 -1.6218 -1.6199 -1.6199 -1.6185 -1.6185 -1.6169 -1.6169 -0.9202 -0.9202 -0.9195 -0.9195 -0.9153 -0.9153 -0.9146 -0.9146 -0.8731 -0.8731 -0.8720 -0.8720 -0.8627 -0.8627 -0.8615 -0.8615 -0.8158 -0.8158 -0.8136 -0.8136 -0.8041 -0.8041 -0.8028 -0.8028 -0.7892 -0.7892 -0.7871 -0.7871 -0.7775 -0.7775 -0.7766 -0.7766 -0.7281 -0.7281 -0.7271 -0.7271 -0.7250 -0.7250 -0.7242 -0.7242 -0.7019 -0.7019 -0.7011 -0.7011 -0.6946 -0.6946 -0.6943 -0.6943 7.0784 7.0784 7.2321 7.2321 7.3667 7.3667 7.4875 7.4875 8.0282 8.0282 8.0498 8.0498 8.5441 8.5441 8.5498 8.5498 9.6629 9.6629 9.7264 9.7264 9.7708 9.7708 9.8295 9.8295 9.8947 9.8947 10.0215 10.0215 10.0524 10.0524 10.1249 10.1249 10.1823 10.1823 10.2267 10.2267 10.3240 10.3240 10.3522 10.3522 10.4207 10.4207 10.4658 10.4658 10.5515 10.5515 10.6432 10.6432 10.6746 10.6746 10.7521 10.7521 10.8500 10.8500 10.8710 10.8710 10.9226 10.9226 11.1568 11.1568 11.2429 11.2429 11.3137 11.3137 11.4850 11.4850 11.6242 11.6242 11.8064 11.8064 11.8213 11.8213 11.8533 11.8533 11.9371 11.9371 12.0062 12.0062 12.0893 12.0893 12.1780 12.1780 12.2106 12.2106 12.2486 12.2486 12.2720 12.2720 12.5334 12.5334 12.5479 12.5479 12.9573 12.9573 13.2800 13.2800 13.4732 13.4732 13.5075 13.5075 13.7240 13.7240 13.7801 13.7801 13.8114 13.8114 13.9017 13.9017 14.2566 14.2566 14.3387 14.3387 14.3867 14.3867 14.4466 14.4466 14.5498 14.5498 14.5725 14.5725 14.7016 14.7016 14.7512 14.7512 14.7598 14.7598 14.8330 14.8330 15.0959 15.0959 15.1063 15.1063 15.2077 15.2077 15.2331 15.2331 15.2442 15.2442 15.3015 15.3015 15.3179 15.3179 15.4000 15.4000 15.4129 15.4129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1451 0.0633 ( 20723 PWs) bands (ev): -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -65.0407 -36.6643 -36.6643 -36.6643 -36.6643 -36.4941 -36.4941 -36.4936 -36.4936 -36.4906 -36.4906 -36.4903 -36.4903 -36.4443 -36.4443 -36.4441 -36.4441 -36.4388 -36.4388 -36.4386 -36.4386 -35.6551 -35.6551 -35.6542 -35.6542 -35.6506 -35.6506 -35.6502 -35.6502 -31.7955 -31.7955 -31.7952 -31.7952 -31.7937 -31.7937 -31.7936 -31.7936 -31.7302 -31.7302 -31.7301 -31.7301 -31.7295 -31.7295 -31.7293 -31.7293 -15.6790 -15.6790 -15.6789 -15.6789 -15.5003 -15.5003 -15.4998 -15.4998 -15.4964 -15.4964 -15.4962 -15.4962 -15.4694 -15.4694 -15.4690 -15.4690 -15.4562 -15.4562 -15.4560 -15.4560 -15.1879 -15.1879 -15.1879 -15.1879 -15.1589 -15.1589 -15.1589 -15.1589 -15.0282 -15.0282 -15.0278 -15.0278 -15.0239 -15.0239 -15.0233 -15.0233 -14.9841 -14.9841 -14.9835 -14.9835 -14.9758 -14.9758 -14.9753 -14.9753 -14.9517 -14.9517 -14.9493 -14.9493 -14.9464 -14.9464 -14.9450 -14.9450 -14.9250 -14.9250 -14.9212 -14.9212 -14.9111 -14.9111 -14.9096 -14.9096 -1.7226 -1.7226 -1.7225 -1.7225 -1.7150 -1.7150 -1.7149 -1.7149 -1.6918 -1.6918 -1.6916 -1.6916 -1.6871 -1.6871 -1.6869 -1.6869 -1.6428 -1.6428 -1.6417 -1.6417 -1.6388 -1.6388 -1.6379 -1.6379 -1.6214 -1.6214 -1.6206 -1.6206 -1.6179 -1.6179 -1.6171 -1.6171 -0.9200 -0.9200 -0.9196 -0.9196 -0.9151 -0.9151 -0.9147 -0.9147 -0.8728 -0.8728 -0.8722 -0.8722 -0.8623 -0.8623 -0.8618 -0.8618 -0.8153 -0.8153 -0.8142 -0.8142 -0.8038 -0.8038 -0.8030 -0.8030 -0.7887 -0.7887 -0.7876 -0.7876 -0.7774 -0.7774 -0.7767 -0.7767 -0.7278 -0.7278 -0.7272 -0.7272 -0.7249 -0.7249 -0.7245 -0.7245 -0.7017 -0.7017 -0.7012 -0.7012 -0.6946 -0.6946 -0.6943 -0.6943 7.1046 7.1046 7.1739 7.1739 7.4186 7.4186 7.4714 7.4714 8.0308 8.0308 8.0444 8.0444 8.5408 8.5408 8.5494 8.5494 9.6739 9.6739 9.7059 9.7059 9.7800 9.7800 9.8118 9.8118 9.9356 9.9356 10.0049 10.0049 10.0707 10.0707 10.1174 10.1174 10.1856 10.1856 10.2489 10.2489 10.2957 10.2957 10.3400 10.3400 10.3974 10.3974 10.4515 10.4515 10.5582 10.5582 10.6237 10.6237 10.7102 10.7102 10.7523 10.7523 10.8664 10.8664 10.8958 10.8958 10.9689 10.9689 11.0707 11.0707 11.2792 11.2792 11.3608 11.3608 11.4268 11.4268 11.5986 11.5986 11.7259 11.7259 11.8234 11.8234 11.8880 11.8880 11.9679 11.9679 12.0220 12.0220 12.0695 12.0695 12.1851 12.1851 12.2155 12.2155 12.2655 12.2655 12.3385 12.3385 12.4221 12.4221 12.5781 12.5781 13.0344 13.0344 13.1954 13.1954 13.4980 13.4980 13.5217 13.5217 13.6687 13.6687 13.7124 13.7124 13.8936 13.8936 13.9658 13.9658 14.1939 14.1939 14.2708 14.2708 14.4359 14.4359 14.5100 14.5100 14.5617 14.5617 14.6324 14.6324 14.6710 14.6710 14.7348 14.7348 14.8032 14.8032 14.8773 14.8773 15.0338 15.0338 15.0428 15.0428 15.1374 15.1374 15.2031 15.2031 15.2502 15.2502 15.3098 15.3098 15.3520 15.3520 15.3878 15.3878 15.4563 15.4563 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9380 0.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0714 ev ! total energy = -3007.26935456 Ry Harris-Foulkes estimate = -3007.26935456 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1041.70466935 Ry hartree contribution = 684.70733241 Ry xc contribution = -664.18597845 Ry ewald contribution = -1986.08523994 Ry smearing contrib. (-TS) = -0.00079923 Ry convergence has been achieved in 20 iterations Writing output data file Sc5xIn2Rhx2.save init_run : 21.96s CPU 17.25s WALL ( 1 calls) electrons : 1516.44s CPU 1283.52s WALL ( 1 calls) Called by init_run: wfcinit : 18.41s CPU 14.92s WALL ( 1 calls) potinit : 0.35s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 1243.18s CPU 1135.12s WALL ( 20 calls) sum_band : 240.75s CPU 128.31s WALL ( 20 calls) v_of_rho : 0.86s CPU 0.43s WALL ( 21 calls) v_h : 0.07s CPU 0.03s WALL ( 21 calls) v_xc : 0.79s CPU 0.40s WALL ( 21 calls) newd : 31.24s CPU 19.04s WALL ( 21 calls) mix_rho : 0.78s CPU 0.40s WALL ( 20 calls) Called by c_bands: init_us_2 : 4.16s CPU 2.19s WALL ( 492 calls) cegterg : 1178.35s CPU 1101.43s WALL ( 240 calls) Called by sum_band: sum_band:bec : 25.84s CPU 13.12s WALL ( 240 calls) addusdens : 23.23s CPU 15.94s WALL ( 20 calls) Called by *egterg: h_psi : 441.67s CPU 359.82s WALL ( 1523 calls) s_psi : 91.81s CPU 91.70s WALL ( 1523 calls) g_psi : 1.28s CPU 1.37s WALL ( 1271 calls) cdiaghg : 458.95s CPU 467.19s WALL ( 1511 calls) cegterg:over : 69.94s CPU 69.98s WALL ( 1271 calls) cegterg:upda : 53.74s CPU 56.06s WALL ( 1271 calls) cegterg:last : 30.04s CPU 30.22s WALL ( 256 calls) cdiaghg:chol : 31.55s CPU 32.22s WALL ( 1511 calls) cdiaghg:inve : 24.82s CPU 25.32s WALL ( 1511 calls) cdiaghg:para : 54.40s CPU 55.04s WALL ( 3022 calls) Called by h_psi: h_psi:vloc : 289.16s CPU 207.15s WALL ( 1523 calls) h_psi:vnl : 149.37s CPU 150.10s WALL ( 1523 calls) add_vuspsi : 78.24s CPU 78.97s WALL ( 1523 calls) General routines calbec : 147.64s CPU 110.04s WALL ( 1763 calls) fft : 2.24s CPU 1.22s WALL ( 635 calls) ffts : 0.44s CPU 0.22s WALL ( 164 calls) fftw : 358.88s CPU 235.36s WALL ( 1019064 calls) interpolate : 0.92s CPU 0.50s WALL ( 164 calls) Parallel routines fft_scatter : 120.08s CPU 95.00s WALL ( 1019863 calls) PWSCF : 25m52.68s CPU 22m 8.55s WALL This run was terminated on: 20: 9:54 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=