Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:24 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 167 120 34 8853 5392 804 Max 168 121 35 8856 5414 805 Sum 6033 4337 1227 318747 194417 28961 bravais-lattice index = 14 lattice parameter (alat) = 19.2771 a.u. unit-cell volume = 4326.7755 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 19.277095 celldm(2)= 0.763160 celldm(3)= 1.093912 celldm(4)= 0.690319 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.763160 0.000000 ) a(3) = ( 0.000000 0.755148 0.791450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.310340 -1.250238 ) b(3) = ( 0.000000 0.000000 1.263503 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3775742 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3957252 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.3775742 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3957252 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4211676), wk = 0.0555556 k( 3) = ( 0.0000000 0.3275851 -0.3125595), wk = 0.0555556 k( 4) = ( 0.0000000 0.3275851 0.1086081), wk = 0.0555556 k( 5) = ( 0.0000000 0.3275851 -0.7337272), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6551702 0.6251190), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6551702 1.0462867), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4211676), wk = 0.1111111 k( 10) = ( 0.3333333 0.3275851 -0.3125595), wk = 0.1111111 k( 11) = ( 0.3333333 0.3275851 0.1086081), wk = 0.1111111 k( 12) = ( 0.3333333 0.3275851 -0.7337272), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6551702 0.6251190), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6551702 1.0462867), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 318747 G-vectors FFT dimensions: ( 108, 80, 120) Smooth grid: 194417 G-vectors FFT dimensions: ( 90, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.79 Mb ( 1364, 230) NL pseudopotentials 8.49 Mb ( 682, 816) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.07 Mb ( 8853) G-vector shells 0.06 Mb ( 8414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.15 Mb ( 1364, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 5.73 Mb ( 816, 2, 230) Arrays for rho mixing 4.22 Mb ( 34560, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 191.99456, renormalised to 192.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 18.9 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 102.6 secs total energy = -1165.81218916 Ry Harris-Foulkes estimate = -1166.87985923 Ry estimated scf accuracy < 1.45245265 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 159.9 secs total energy = -1164.27576278 Ry Harris-Foulkes estimate = -1167.96970809 Ry estimated scf accuracy < 13.38524047 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 213.5 secs total energy = -1166.48078934 Ry Harris-Foulkes estimate = -1166.61009778 Ry estimated scf accuracy < 0.53833302 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.1 total cpu time spent up to now is 250.6 secs total energy = -1166.50790672 Ry Harris-Foulkes estimate = -1166.52364305 Ry estimated scf accuracy < 0.06852143 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 292.6 secs total energy = -1166.51306170 Ry Harris-Foulkes estimate = -1166.51613096 Ry estimated scf accuracy < 0.00919303 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 3.4 total cpu time spent up to now is 342.9 secs total energy = -1166.51478184 Ry Harris-Foulkes estimate = -1166.51507785 Ry estimated scf accuracy < 0.00069225 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 2.7 total cpu time spent up to now is 390.6 secs total energy = -1166.51487964 Ry Harris-Foulkes estimate = -1166.51495228 Ry estimated scf accuracy < 0.00016802 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 433.4 secs total energy = -1166.51491374 Ry Harris-Foulkes estimate = -1166.51491715 Ry estimated scf accuracy < 0.00000725 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 2.6 total cpu time spent up to now is 482.4 secs total energy = -1166.51491531 Ry Harris-Foulkes estimate = -1166.51491644 Ry estimated scf accuracy < 0.00000241 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 525.6 secs total energy = -1166.51491584 Ry Harris-Foulkes estimate = -1166.51491588 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 571.3 secs total energy = -1166.51491586 Ry Harris-Foulkes estimate = -1166.51491587 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 616.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24317 PWs) bands (ev): -53.0244 -53.0244 -53.0242 -53.0242 -53.0236 -53.0236 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4845 -28.4845 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4470 -28.4470 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.1317 -12.1317 -11.8929 -11.8929 -11.6933 -11.6933 -11.6310 -11.6310 -11.6229 -11.6229 -11.5129 -11.5129 -11.4965 -11.4965 -11.4910 -11.4910 -11.4333 -11.4333 -11.3718 -11.3718 -11.2461 -11.2461 -11.2329 -11.2329 -11.1981 -11.1981 -11.1967 -11.1967 -11.1951 -11.1951 -11.1826 -11.1826 -10.9599 -10.9599 -10.9027 -10.9027 -10.8578 -10.8578 -10.8047 -10.8047 -1.7398 -1.7398 -1.6508 -1.6508 -1.6404 -1.6404 -1.5943 -1.5943 -1.4946 -1.4946 -1.4645 -1.4645 -1.4071 -1.4071 -1.3260 -1.3260 -1.2914 -1.2914 -1.1884 -1.1884 -1.1697 -1.1697 -1.0935 -1.0935 -1.0637 -1.0637 -1.0365 -1.0365 -1.0026 -1.0026 -0.9776 -0.9776 -0.8194 -0.8194 -0.6546 -0.6546 -0.6512 -0.6512 -0.5328 -0.5328 -0.3904 -0.3904 -0.3622 -0.3622 -0.2594 -0.2594 -0.2434 -0.2434 -0.2149 -0.2149 -0.0993 -0.0993 -0.0760 -0.0760 -0.0364 -0.0364 -0.0215 -0.0215 0.1893 0.1893 0.3748 0.3748 0.5030 0.5030 0.5314 0.5314 0.7038 0.7038 0.7626 0.7626 0.8134 0.8134 0.8230 0.8230 0.9096 0.9096 0.9474 0.9474 0.9988 0.9988 1.0270 1.0270 1.1101 1.1101 1.1564 1.1564 1.1915 1.1915 1.2329 1.2329 1.2925 1.2925 1.3641 1.3641 1.4522 1.4522 1.4737 1.4737 1.5386 1.5386 1.5397 1.5397 1.5956 1.5956 1.5969 1.5969 1.7145 1.7145 1.8407 1.8407 1.8497 1.8497 1.8602 1.8602 1.9300 1.9300 1.9328 1.9328 1.9895 1.9895 4.4593 4.4593 4.4924 4.4924 4.5853 4.5853 4.5966 4.5966 4.6458 4.6458 4.6643 4.6643 4.6984 4.6984 4.7632 4.7632 4.7968 4.7968 4.8556 4.8556 4.8688 4.8688 4.9383 4.9383 6.6184 6.6184 6.6428 6.6428 7.0293 7.0293 7.1151 7.1151 7.3411 7.3411 7.4735 7.4735 7.5331 7.5331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4212 ( 24304 PWs) bands (ev): -53.0244 -53.0244 -53.0243 -53.0243 -53.0236 -53.0236 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4797 -28.4797 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0561 -12.0561 -11.9116 -11.9116 -11.7186 -11.7186 -11.6947 -11.6947 -11.5657 -11.5657 -11.5213 -11.5213 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1.5378 1.5870 1.5870 1.6408 1.6408 1.7208 1.7208 1.7676 1.7676 1.7906 1.7906 1.8312 1.8312 1.8711 1.8711 1.8800 1.8800 2.0089 2.0089 2.0130 2.0130 4.4255 4.4255 4.4505 4.4505 4.5526 4.5526 4.5956 4.5956 4.6490 4.6490 4.6831 4.6831 4.7126 4.7126 4.7402 4.7402 4.8419 4.8419 4.8800 4.8800 4.9166 4.9166 4.9346 4.9346 6.7102 6.7102 6.7141 6.7141 7.1033 7.1033 7.1836 7.1836 7.4276 7.4276 7.4765 7.4765 7.6592 7.6599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3276-0.3126 ( 24287 PWs) bands (ev): -53.0244 -53.0244 -53.0242 -53.0242 -53.0236 -53.0236 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0466 -12.0466 -11.9358 -11.9358 -11.6986 -11.6986 -11.6782 -11.6782 -11.5572 -11.5572 -11.5355 -11.5355 -11.5155 -11.5155 -11.4764 -11.4764 -11.4147 -11.4147 -11.3834 -11.3834 -11.2451 -11.2451 -11.2223 -11.2223 -11.2155 -11.2155 -11.2093 -11.2093 -11.1707 -11.1707 -11.1452 -11.1452 -10.9943 -10.9943 -10.9488 -10.9488 -10.8734 -10.8734 -10.8177 -10.8177 -1.6648 -1.6648 -1.6558 -1.6558 -1.6331 -1.6331 -1.6311 -1.6311 -1.4676 -1.4676 -1.4079 -1.4079 -1.2793 -1.2793 -1.2132 -1.2132 -1.1739 -1.1739 -1.1198 -1.1198 -1.1030 -1.1030 -1.0251 -1.0251 -0.9731 -0.9731 -0.9429 -0.9429 -0.9027 -0.9027 -0.8521 -0.8521 -0.8049 -0.8049 -0.7656 -0.7656 -0.6477 -0.6477 -0.6112 -0.6112 -0.4593 -0.4593 -0.4082 -0.4082 -0.3378 -0.3378 -0.2902 -0.2902 -0.2670 -0.2670 -0.2007 -0.2007 -0.1243 -0.1243 -0.0637 -0.0637 0.0268 0.0268 0.2096 0.2096 0.4462 0.4462 0.4615 0.4615 0.4883 0.4883 0.5146 0.5146 0.5768 0.5768 0.6519 0.6519 0.7932 0.7932 0.8727 0.8727 0.9083 0.9083 0.9327 0.9327 0.9980 0.9980 1.0650 1.0650 1.0988 1.0988 1.1509 1.1509 1.1780 1.1780 1.2985 1.2985 1.3140 1.3140 1.3625 1.3625 1.4457 1.4457 1.5500 1.5500 1.5757 1.5757 1.6108 1.6108 1.6745 1.6745 1.7572 1.7572 1.7894 1.7894 1.8064 1.8064 1.9214 1.9214 1.9508 1.9508 1.9890 1.9890 2.0118 2.0118 4.4235 4.4235 4.4399 4.4399 4.5306 4.5306 4.5795 4.5795 4.6498 4.6498 4.7292 4.7292 4.7444 4.7444 4.7910 4.7910 4.8139 4.8139 4.8437 4.8437 4.8855 4.8855 4.9562 4.9562 6.6892 6.6892 6.6919 6.6919 7.0925 7.0925 7.1826 7.1826 7.4560 7.4560 7.5294 7.5294 7.6989 7.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3276 0.1086 ( 24277 PWs) bands (ev): -53.0243 -53.0243 -53.0242 -53.0242 -53.0236 -53.0236 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4845 -28.4845 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0951 -12.0951 -11.9185 -11.9185 -11.6820 -11.6820 -11.6318 -11.6318 -11.6207 -11.6207 -11.5211 -11.5211 -11.5123 -11.5123 -11.4796 -11.4796 -11.4147 -11.4147 -11.3740 -11.3740 -11.2292 -11.2292 -11.2257 -11.2257 -11.2019 -11.2019 -11.1983 -11.1983 -11.1809 -11.1809 -11.1601 -11.1601 -10.9858 -10.9858 -10.9518 -10.9518 -10.8602 -10.8602 -10.8312 -10.8312 -1.7250 -1.7250 -1.6700 -1.6700 -1.6570 -1.6570 -1.5984 -1.5984 -1.4981 -1.4981 -1.4945 -1.4945 -1.3512 -1.3512 -1.2623 -1.2623 -1.1522 -1.1522 -1.1296 -1.1296 -1.1094 -1.1094 -1.0917 -1.0917 -1.0254 -1.0254 -1.0130 -1.0130 -0.8950 -0.8950 -0.8672 -0.8672 -0.7978 -0.7978 -0.6646 -0.6646 -0.6371 -0.6371 -0.4963 -0.4963 -0.4687 -0.4687 -0.4398 -0.4398 -0.2817 -0.2817 -0.2024 -0.2024 -0.1877 -0.1877 -0.1609 -0.1609 -0.0656 -0.0656 -0.0538 -0.0538 0.0058 0.0058 0.1461 0.1461 0.3545 0.3545 0.3933 0.3933 0.5209 0.5209 0.5574 0.5574 0.7129 0.7129 0.7683 0.7683 0.8453 0.8453 0.8611 0.8611 0.9422 0.9422 0.9759 0.9759 0.9874 0.9874 1.0650 1.0650 1.0796 1.0796 1.1416 1.1416 1.1615 1.1615 1.3388 1.3388 1.3677 1.3677 1.4173 1.4173 1.4504 1.4504 1.5001 1.5001 1.5028 1.5028 1.6414 1.6414 1.6636 1.6636 1.7037 1.7037 1.7970 1.7970 1.8283 1.8283 1.8610 1.8610 1.8738 1.8738 2.0125 2.0125 2.0312 2.0312 4.4504 4.4504 4.4595 4.4595 4.5689 4.5689 4.5989 4.5989 4.6317 4.6317 4.6703 4.6703 4.7100 4.7100 4.7854 4.7854 4.8261 4.8261 4.8591 4.8591 4.9109 4.9109 4.9285 4.9285 6.6316 6.6316 6.6440 6.6440 7.0782 7.0782 7.1201 7.1201 7.4345 7.4346 7.4869 7.4869 7.7286 7.7333 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3276-0.7337 ( 24308 PWs) bands (ev): -53.0244 -53.0244 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5622 -30.5622 -28.4844 -28.4844 -28.4844 -28.4844 -28.4797 -28.4797 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0134 -12.0134 -11.9107 -11.9107 -11.7256 -11.7256 -11.7058 -11.7058 -11.5705 -11.5705 -11.5289 -11.5289 -11.5169 -11.5169 -11.4673 -11.4673 -11.3966 -11.3966 -11.3835 -11.3835 -11.2560 -11.2560 -11.2525 -11.2525 -11.2211 -11.2211 -11.2020 -11.2020 -11.1815 -11.1815 -11.1402 -11.1402 -10.9730 -10.9730 -10.9621 -10.9621 -10.8562 -10.8562 -10.8294 -10.8294 -1.6709 -1.6709 -1.5940 -1.5940 -1.5859 -1.5859 -1.5482 -1.5482 -1.3595 -1.3595 -1.3506 -1.3506 -1.2834 -1.2834 -1.2218 -1.2218 -1.1778 -1.1778 -1.1092 -1.1092 -1.0709 -1.0709 -1.0596 -1.0596 -1.0236 -1.0236 -0.9965 -0.9965 -0.9049 -0.9049 -0.8983 -0.8983 -0.7337 -0.7337 -0.6681 -0.6681 -0.6556 -0.6556 -0.6084 -0.6084 -0.5620 -0.5620 -0.4117 -0.4117 -0.3726 -0.3726 -0.2913 -0.2913 -0.2641 -0.2641 -0.1882 -0.1882 -0.1770 -0.1770 -0.0775 -0.0775 0.0452 0.0452 0.1705 0.1705 0.2955 0.2955 0.3379 0.3379 0.4317 0.4317 0.5270 0.5270 0.6036 0.6036 0.6823 0.6823 0.7880 0.7880 0.8526 0.8526 0.9239 0.9239 0.9564 0.9564 0.9936 0.9936 1.0369 1.0369 1.0960 1.0960 1.1301 1.1301 1.1821 1.1821 1.2653 1.2653 1.3389 1.3389 1.3746 1.3746 1.4578 1.4578 1.5590 1.5590 1.5783 1.5783 1.6410 1.6410 1.6811 1.6811 1.6991 1.6991 1.7413 1.7413 1.8270 1.8270 1.8895 1.8895 1.9775 1.9775 2.0125 2.0125 2.0599 2.0599 4.4341 4.4341 4.4532 4.4532 4.5464 4.5464 4.5689 4.5689 4.6150 4.6150 4.6842 4.6842 4.7313 4.7313 4.7544 4.7544 4.8505 4.8505 4.8779 4.8779 4.9138 4.9138 4.9707 4.9707 6.7192 6.7192 6.7266 6.7266 7.1452 7.1452 7.1641 7.1641 7.5108 7.5108 7.6426 7.6427 7.6725 7.6726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6552 0.6251 ( 24338 PWs) bands (ev): -53.0244 -53.0244 -53.0243 -53.0243 -53.0236 -53.0236 -53.0236 -53.0236 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5622 -30.5622 -28.4844 -28.4844 -28.4844 -28.4844 -28.4797 -28.4797 -28.4796 -28.4796 -28.4470 -28.4470 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -11.9805 -11.9805 -11.9074 -11.9074 -11.7315 -11.7315 -11.7159 -11.7159 -11.5690 -11.5690 -11.5430 -11.5430 -11.5156 -11.5156 -11.4612 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1.6403 1.6403 1.6956 1.6956 1.7004 1.7004 1.7292 1.7292 1.8803 1.8803 1.8948 1.8948 1.9793 1.9793 2.0054 2.0054 2.0199 2.0199 4.4299 4.4299 4.4619 4.4619 4.5106 4.5106 4.5725 4.5725 4.5827 4.5827 4.7353 4.7353 4.7693 4.7693 4.7739 4.7739 4.8247 4.8247 4.8283 4.8283 4.8950 4.8950 4.9923 4.9923 6.7262 6.7262 6.7287 6.7287 7.1424 7.1424 7.1918 7.1918 7.6162 7.6162 7.6204 7.6204 7.8421 7.8421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6552 1.0463 ( 24268 PWs) bands (ev): -53.0243 -53.0243 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5621 -30.5621 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0103 -12.0103 -11.9851 -11.9851 -11.6759 -11.6759 -11.6529 -11.6529 -11.5857 -11.5857 -11.5434 -11.5434 -11.5148 -11.5148 -11.4726 -11.4726 -11.3913 -11.3913 -11.3866 -11.3866 -11.2328 -11.2328 -11.2072 -11.2072 -11.2015 -11.2015 -11.1875 -11.1875 -11.1567 -11.1567 -11.1370 -11.1370 -11.0246 -11.0246 -11.0046 -11.0046 -10.8773 -10.8773 -10.8510 -10.8510 -1.6965 -1.6965 -1.6838 -1.6838 -1.6526 -1.6526 -1.6142 -1.6142 -1.5083 -1.5083 -1.5073 -1.5073 -1.1407 -1.1407 -1.1364 -1.1364 -1.0770 -1.0770 -1.0707 -1.0707 -1.0153 -1.0153 -0.9995 -0.9995 -0.9751 -0.9751 -0.9438 -0.9438 -0.8718 -0.8718 -0.8459 -0.8459 -0.7464 -0.7464 -0.7383 -0.7383 -0.6259 -0.6259 -0.5682 -0.5682 -0.4219 -0.4219 -0.4145 -0.4145 -0.3397 -0.3397 -0.3177 -0.3177 -0.2879 -0.2879 -0.1574 -0.1574 -0.1448 -0.1448 -0.0724 -0.0724 0.0254 0.0254 0.0762 0.0762 0.3436 0.3436 0.3785 0.3785 0.4242 0.4242 0.4704 0.4704 0.6163 0.6163 0.6698 0.6698 0.8201 0.8201 0.8766 0.8766 0.9123 0.9123 0.9299 0.9299 0.9889 0.9889 1.0541 1.0541 1.0856 1.0856 1.1319 1.1319 1.1589 1.1589 1.1694 1.1694 1.3796 1.3796 1.4010 1.4010 1.4368 1.4368 1.4930 1.4930 1.5191 1.5191 1.6376 1.6376 1.6810 1.6810 1.7180 1.7180 1.7413 1.7413 1.8049 1.8049 1.8669 1.8669 1.9487 1.9487 2.0447 2.0447 2.0510 2.0510 4.4182 4.4182 4.4303 4.4303 4.5464 4.5464 4.5883 4.5883 4.6442 4.6442 4.6736 4.6736 4.7318 4.7318 4.7933 4.7933 4.8429 4.8429 4.8655 4.8655 4.9106 4.9106 4.9535 4.9535 6.6594 6.6594 6.6642 6.6642 7.1153 7.1153 7.1383 7.1383 7.5413 7.5414 7.5875 7.5875 7.7878 7.7880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 24290 PWs) bands (ev): -53.0243 -53.0243 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4845 -28.4845 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0845 -12.0845 -11.9698 -11.9698 -11.6878 -11.6878 -11.6468 -11.6468 -11.5796 -11.5796 -11.5318 -11.5318 -11.4963 -11.4963 -11.4904 -11.4904 -11.4011 -11.4011 -11.3701 -11.3701 -11.2611 -11.2611 -11.2530 -11.2530 -11.2142 -11.2142 -11.2101 -11.2101 -11.1676 -11.1676 -11.1642 -11.1642 -10.9501 -10.9501 -10.9245 -10.9245 -10.8371 -10.8371 -10.8135 -10.8135 -1.6966 -1.6966 -1.6915 -1.6915 -1.6494 -1.6494 -1.5848 -1.5848 -1.4418 -1.4418 -1.3815 -1.3815 -1.3681 -1.3681 -1.3442 -1.3442 -1.2088 -1.2088 -1.1858 -1.1858 -1.1759 -1.1759 -1.1637 -1.1637 -1.1249 -1.1249 -1.1112 -1.1112 -0.9341 -0.9341 -0.8613 -0.8613 -0.7948 -0.7948 -0.7734 -0.7734 -0.6894 -0.6894 -0.6229 -0.6229 -0.4665 -0.4665 -0.4518 -0.4518 -0.3835 -0.3835 -0.3530 -0.3530 -0.2817 -0.2817 -0.0943 -0.0943 -0.0575 -0.0575 -0.0305 -0.0305 0.2169 0.2169 0.2337 0.2337 0.4721 0.4721 0.5067 0.5067 0.5684 0.5684 0.6655 0.6655 0.7476 0.7476 0.8028 0.8028 0.8284 0.8284 0.8990 0.8990 0.9926 0.9926 1.0000 1.0000 1.0753 1.0753 1.1063 1.1063 1.1866 1.1866 1.2077 1.2077 1.3176 1.3176 1.3726 1.3726 1.4132 1.4132 1.4597 1.4597 1.4673 1.4673 1.5056 1.5056 1.5398 1.5398 1.5995 1.5995 1.6264 1.6264 1.6707 1.6707 1.7597 1.7597 1.8237 1.8237 1.8636 1.8636 1.8926 1.8926 1.9115 1.9115 1.9531 1.9531 4.4590 4.4590 4.4690 4.4690 4.5930 4.5930 4.6167 4.6167 4.6353 4.6353 4.6635 4.6635 4.7267 4.7267 4.7670 4.7670 4.7941 4.7941 4.8073 4.8073 4.8784 4.8784 4.9155 4.9155 6.5205 6.5205 6.5281 6.5281 7.1942 7.1942 7.1989 7.1989 7.3715 7.3715 7.4892 7.4893 7.5878 7.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4212 ( 24313 PWs) bands (ev): -53.0244 -53.0244 -53.0243 -53.0243 -53.0236 -53.0236 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0158 -12.0158 -11.9348 -11.9348 -11.7555 -11.7555 -11.7146 -11.7146 -11.5532 -11.5532 -11.5390 -11.5390 -11.4806 -11.4806 -11.4779 -11.4779 -11.3991 -11.3991 -11.3887 -11.3887 -11.2562 -11.2562 -11.2505 -11.2505 -11.2246 -11.2246 -11.2065 -11.2065 -11.1858 -11.1858 -11.1699 -11.1699 -10.9379 -10.9379 -10.9243 -10.9243 -10.8333 -10.8333 -10.8201 -10.8201 -1.6707 -1.6707 -1.6178 -1.6178 -1.5383 -1.5383 -1.4954 -1.4954 -1.4705 -1.4705 -1.4248 -1.4248 -1.3687 -1.3687 -1.3398 -1.3398 -1.2186 -1.2186 -1.1829 -1.1829 -1.1510 -1.1510 -1.1226 -1.1226 -1.0816 -1.0816 -1.0402 -1.0402 -0.9478 -0.9478 -0.8966 -0.8966 -0.7658 -0.7658 -0.6708 -0.6708 -0.6308 -0.6308 -0.6047 -0.6047 -0.4892 -0.4892 -0.4420 -0.4420 -0.3588 -0.3588 -0.2771 -0.2771 -0.2294 -0.2294 -0.1614 -0.1614 -0.0866 -0.0866 -0.0236 -0.0236 0.0810 0.0810 0.1005 0.1005 0.4390 0.4390 0.4671 0.4671 0.5250 0.5250 0.5979 0.5979 0.6252 0.6252 0.6910 0.6910 0.7983 0.7983 0.8239 0.8239 0.9001 0.9001 0.9550 0.9550 1.0491 1.0491 1.0677 1.0677 1.1384 1.1384 1.1639 1.1639 1.1920 1.1920 1.3073 1.3073 1.3488 1.3488 1.4241 1.4241 1.5160 1.5160 1.5379 1.5379 1.5675 1.5675 1.5960 1.5960 1.7083 1.7083 1.7529 1.7529 1.8148 1.8148 1.8733 1.8733 1.9070 1.9070 1.9240 1.9240 1.9764 1.9764 1.9874 1.9874 4.4377 4.4377 4.4561 4.4561 4.5510 4.5510 4.5780 4.5780 4.6328 4.6328 4.6719 4.6719 4.7196 4.7196 4.7361 4.7361 4.8053 4.8053 4.8325 4.8325 4.9454 4.9454 4.9634 4.9634 6.5969 6.5969 6.5990 6.5990 7.2827 7.2827 7.3164 7.3165 7.4480 7.4480 7.4913 7.4914 7.6685 7.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3276-0.3126 ( 24279 PWs) bands (ev): -53.0243 -53.0243 -53.0242 -53.0242 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0116 -12.0116 -11.9495 -11.9495 -11.7354 -11.7354 -11.7046 -11.7046 -11.5539 -11.5539 -11.5338 -11.5338 -11.5037 -11.5037 -11.4775 -11.4775 -11.3939 -11.3939 -11.3719 -11.3719 -11.2433 -11.2433 -11.2276 -11.2276 -11.2137 -11.2137 -11.2048 -11.2048 -11.1722 -11.1722 -11.1551 -11.1551 -10.9856 -10.9856 -10.9644 -10.9644 -10.8538 -10.8538 -10.8276 -10.8276 -1.6587 -1.6587 -1.6509 -1.6509 -1.5548 -1.5548 -1.5476 -1.5476 -1.4140 -1.4140 -1.3968 -1.3968 -1.3017 -1.3017 -1.2509 -1.2509 -1.2411 -1.2411 -1.1502 -1.1502 -1.1282 -1.1282 -1.1092 -1.1092 -1.0517 -1.0517 -0.9970 -0.9970 -0.9658 -0.9658 -0.9471 -0.9471 -0.6672 -0.6672 -0.6376 -0.6376 -0.6099 -0.6099 -0.5424 -0.5424 -0.4742 -0.4742 -0.3921 -0.3921 -0.3715 -0.3715 -0.3213 -0.3213 -0.2582 -0.2582 -0.2316 -0.2316 -0.1306 -0.1306 -0.0743 -0.0743 0.0425 0.0425 0.0858 0.0858 0.3798 0.3798 0.4041 0.4041 0.5424 0.5424 0.5760 0.5760 0.6552 0.6552 0.6825 0.6825 0.7856 0.7856 0.8590 0.8590 0.9105 0.9105 0.9503 0.9503 1.0309 1.0309 1.1047 1.1047 1.1425 1.1425 1.1779 1.1779 1.2138 1.2138 1.2770 1.2770 1.3550 1.3550 1.3733 1.3733 1.4618 1.4618 1.4814 1.4814 1.5277 1.5277 1.6103 1.6103 1.7013 1.7013 1.7335 1.7335 1.7672 1.7672 1.8367 1.8367 1.9036 1.9036 1.9563 1.9563 1.9789 1.9789 1.9952 1.9952 4.4418 4.4418 4.4554 4.4554 4.5430 4.5430 4.5774 4.5774 4.6267 4.6267 4.7031 4.7031 4.7655 4.7655 4.7782 4.7782 4.8109 4.8109 4.8349 4.8349 4.8967 4.8967 4.9201 4.9201 6.5770 6.5770 6.5801 6.5801 7.2682 7.2682 7.2909 7.2909 7.4991 7.4991 7.5653 7.5655 7.7032 7.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3276 0.1086 ( 24279 PWs) bands (ev): -53.0243 -53.0243 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5621 -30.5621 -28.4845 -28.4845 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -12.0539 -12.0539 -11.9634 -11.9634 -11.7002 -11.7002 -11.6633 -11.6633 -11.5780 -11.5780 -11.5359 -11.5359 -11.5004 -11.5004 -11.4842 -11.4842 -11.3902 -11.3902 -11.3683 -11.3683 -11.2456 -11.2456 -11.2420 -11.2420 -11.2065 -11.2065 -11.2002 -11.2002 -11.1623 -11.1623 -11.1522 -11.1522 -10.9771 -10.9771 -10.9600 -10.9600 -10.8528 -10.8528 -10.8382 -10.8382 -1.6853 -1.6853 -1.6801 -1.6801 -1.6457 -1.6457 -1.5774 -1.5774 -1.4499 -1.4499 -1.3943 -1.3943 -1.2912 -1.2912 -1.2836 -1.2836 -1.2257 -1.2257 -1.1736 -1.1736 -1.1509 -1.1509 -1.0976 -1.0976 -1.0527 -1.0527 -1.0252 -1.0252 -0.9801 -0.9801 -0.9278 -0.9278 -0.7564 -0.7564 -0.7326 -0.7326 -0.6103 -0.6103 -0.5890 -0.5890 -0.4308 -0.4308 -0.3755 -0.3755 -0.3354 -0.3354 -0.2942 -0.2942 -0.1833 -0.1833 -0.1068 -0.1068 -0.0913 -0.0913 -0.0266 -0.0266 0.0952 0.0952 0.1252 0.1252 0.3875 0.3875 0.4786 0.4786 0.5076 0.5076 0.5383 0.5383 0.6877 0.6877 0.7239 0.7239 0.8280 0.8280 0.8555 0.8555 0.9797 0.9797 1.0023 1.0023 1.0418 1.0418 1.0920 1.0920 1.1244 1.1244 1.1599 1.1599 1.1940 1.1940 1.2685 1.2685 1.3606 1.3606 1.4589 1.4589 1.4887 1.4887 1.4989 1.4989 1.5308 1.5308 1.5842 1.5842 1.6439 1.6439 1.6818 1.6818 1.7666 1.7666 1.8114 1.8114 1.8853 1.8853 1.9272 1.9272 1.9652 1.9652 2.0137 2.0137 4.4441 4.4441 4.4727 4.4727 4.5824 4.5824 4.6065 4.6065 4.6300 4.6300 4.6735 4.6735 4.7067 4.7067 4.7823 4.7823 4.8105 4.8105 4.8382 4.8382 4.9000 4.9000 4.9168 4.9168 6.5279 6.5279 6.5354 6.5354 7.2101 7.2101 7.2180 7.2180 7.4991 7.4994 7.5406 7.5408 7.6819 7.6827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3276-0.7337 ( 24300 PWs) bands (ev): -53.0244 -53.0244 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5622 -30.5622 -28.4844 -28.4844 -28.4844 -28.4844 -28.4797 -28.4797 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -11.9787 -11.9787 -11.9197 -11.9197 -11.7528 -11.7528 -11.7269 -11.7269 -11.5752 -11.5752 -11.5625 -11.5625 -11.4762 -11.4762 -11.4553 -11.4553 -11.3946 -11.3946 -11.3847 -11.3847 -11.2568 -11.2568 -11.2451 -11.2451 -11.2090 -11.2090 -11.2047 -11.2047 -11.1816 -11.1816 -11.1518 -11.1518 -10.9699 -10.9699 -10.9631 -10.9631 -10.8487 -10.8487 -10.8353 -10.8353 -1.6453 -1.6453 -1.6149 -1.6149 -1.5379 -1.5379 -1.4398 -1.4398 -1.3808 -1.3808 -1.3412 -1.3412 -1.3129 -1.3129 -1.2410 -1.2410 -1.1325 -1.1325 -1.1227 -1.1227 -1.1153 -1.1153 -1.0726 -1.0726 -1.0367 -1.0367 -0.9972 -0.9972 -0.8946 -0.8946 -0.8660 -0.8660 -0.8079 -0.8079 -0.7503 -0.7503 -0.6947 -0.6947 -0.6734 -0.6734 -0.5721 -0.5721 -0.5216 -0.5216 -0.3249 -0.3249 -0.3122 -0.3122 -0.2315 -0.2315 -0.1938 -0.1938 -0.0846 -0.0846 0.0126 0.0126 0.0613 0.0613 0.0796 0.0796 0.3514 0.3514 0.4446 0.4446 0.4648 0.4648 0.4952 0.4952 0.6064 0.6064 0.6410 0.6410 0.7833 0.7833 0.8231 0.8231 0.8793 0.8793 0.9103 0.9103 1.0292 1.0292 1.0815 1.0815 1.1285 1.1285 1.1718 1.1718 1.2350 1.2350 1.2595 1.2595 1.2848 1.2848 1.3767 1.3767 1.4478 1.4478 1.5152 1.5152 1.5781 1.5781 1.6035 1.6035 1.7051 1.7051 1.7510 1.7510 1.7861 1.7861 1.8245 1.8245 1.9058 1.9058 1.9721 1.9721 1.9915 1.9915 2.0309 2.0309 4.4350 4.4350 4.4467 4.4467 4.5658 4.5658 4.5846 4.5846 4.6294 4.6294 4.6899 4.6899 4.7163 4.7163 4.7605 4.7605 4.8094 4.8094 4.8517 4.8517 4.9331 4.9331 4.9469 4.9469 6.6060 6.6060 6.6124 6.6124 7.3046 7.3046 7.3158 7.3158 7.5329 7.5329 7.6328 7.6328 7.6988 7.6990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6552 0.6251 ( 24284 PWs) bands (ev): -53.0243 -53.0243 -53.0243 -53.0243 -53.0235 -53.0235 -53.0235 -53.0235 -30.5666 -30.5666 -30.5666 -30.5666 -30.5622 -30.5622 -30.5622 -30.5622 -28.4844 -28.4844 -28.4844 -28.4844 -28.4797 -28.4797 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -11.9521 -11.9521 -11.9111 -11.9111 -11.7371 -11.7371 -11.7354 -11.7354 -11.5929 -11.5929 -11.5780 -11.5780 -11.4732 -11.4732 -11.4468 -11.4468 -11.3925 -11.3925 -11.3772 -11.3772 -11.2483 -11.2483 -11.2409 -11.2409 -11.1978 -11.1978 -11.1932 -11.1932 -11.1545 -11.1545 -11.1371 -11.1371 -11.0249 -11.0249 -11.0069 -11.0069 -10.8707 -10.8707 -10.8440 -10.8440 -1.6302 -1.6302 -1.6256 -1.6256 -1.5352 -1.5352 -1.4177 -1.4177 -1.3206 -1.3206 -1.2803 -1.2803 -1.2036 -1.2036 -1.0745 -1.0745 -1.0622 -1.0622 -1.0523 -1.0523 -1.0333 -1.0333 -1.0087 -1.0087 -0.9689 -0.9689 -0.9184 -0.9184 -0.8838 -0.8838 -0.8768 -0.8768 -0.8149 -0.8149 -0.7937 -0.7937 -0.7222 -0.7222 -0.6998 -0.6998 -0.6551 -0.6551 -0.5748 -0.5748 -0.4112 -0.4112 -0.3168 -0.3168 -0.3060 -0.3060 -0.2670 -0.2670 -0.2074 -0.2074 -0.0556 -0.0556 -0.0068 -0.0068 0.0368 0.0368 0.3168 0.3168 0.4198 0.4198 0.4421 0.4421 0.4653 0.4653 0.5973 0.5973 0.6204 0.6204 0.7370 0.7370 0.8332 0.8332 0.8998 0.8998 0.9436 0.9436 1.0001 1.0001 1.1102 1.1102 1.1220 1.1220 1.1643 1.1643 1.2271 1.2271 1.2350 1.2350 1.3522 1.3522 1.3832 1.3832 1.4347 1.4347 1.4795 1.4795 1.5486 1.5486 1.5863 1.5863 1.6877 1.6877 1.7408 1.7408 1.7681 1.7681 1.8566 1.8566 1.8958 1.8958 1.9586 1.9586 1.9880 1.9880 2.0010 2.0010 4.4304 4.4304 4.4413 4.4413 4.5625 4.5625 4.5870 4.5870 4.6423 4.6423 4.7322 4.7322 4.7548 4.7548 4.7825 4.7825 4.8150 4.8150 4.8346 4.8346 4.8778 4.8778 4.9097 4.9097 6.6126 6.6126 6.6179 6.6179 7.3151 7.3151 7.3167 7.3167 7.6480 7.6481 7.6870 7.6873 7.7687 7.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6552 1.0463 ( 24312 PWs) bands (ev): -53.0243 -53.0243 -53.0243 -53.0243 -53.0236 -53.0236 -53.0236 -53.0236 -30.5666 -30.5666 -30.5666 -30.5666 -30.5621 -30.5621 -30.5621 -30.5621 -28.4844 -28.4844 -28.4844 -28.4844 -28.4796 -28.4796 -28.4796 -28.4796 -28.4469 -28.4469 -28.4469 -28.4469 -28.4395 -28.4395 -28.4395 -28.4395 -11.9902 -11.9902 -11.9761 -11.9761 -11.7104 -11.7104 -11.7000 -11.7000 -11.5696 -11.5696 -11.5370 -11.5370 -11.5056 -11.5056 -11.4786 -11.4786 -11.3799 -11.3799 -11.3648 -11.3648 -11.2390 -11.2390 -11.2212 -11.2212 -11.1941 -11.1941 -11.1876 -11.1876 -11.1506 -11.1506 -11.1412 -11.1412 -11.0178 -11.0178 -11.0052 -11.0052 -10.8714 -10.8714 -10.8579 -10.8579 -1.6833 -1.6833 -1.6536 -1.6536 -1.6103 -1.6103 -1.5663 -1.5663 -1.4458 -1.4458 -1.4313 -1.4313 -1.2726 -1.2726 -1.1787 -1.1787 -1.1559 -1.1559 -1.1424 -1.1424 -1.0837 -1.0837 -1.0353 -1.0353 -1.0129 -1.0129 -0.9589 -0.9589 -0.9352 -0.9352 -0.9132 -0.9132 -0.6527 -0.6527 -0.6130 -0.6130 -0.5776 -0.5776 -0.5316 -0.5316 -0.4971 -0.4971 -0.4004 -0.4004 -0.3293 -0.3293 -0.2710 -0.2710 -0.2238 -0.2238 -0.1405 -0.1405 -0.1119 -0.1119 -0.0914 -0.0914 -0.0178 -0.0178 0.0195 0.0195 0.3339 0.3339 0.3780 0.3780 0.4314 0.4314 0.4610 0.4610 0.6648 0.6648 0.6960 0.6960 0.7774 0.7774 0.8493 0.8493 0.9138 0.9138 0.9598 0.9598 1.0059 1.0059 1.0310 1.0310 1.0569 1.0569 1.1349 1.1349 1.1615 1.1615 1.2026 1.2026 1.3894 1.3894 1.4304 1.4304 1.4580 1.4580 1.4820 1.4820 1.5322 1.5322 1.6141 1.6141 1.6779 1.6779 1.7202 1.7202 1.7535 1.7535 1.8054 1.8054 1.8990 1.8990 1.9585 1.9585 2.0154 2.0154 2.0236 2.0236 4.4333 4.4333 4.4642 4.4642 4.5426 4.5426 4.5854 4.5854 4.6405 4.6405 4.6890 4.6890 4.7406 4.7406 4.7737 4.7737 4.8219 4.8219 4.8377 4.8377 4.9110 4.9110 4.9325 4.9325 6.5513 6.5513 6.5570 6.5570 7.2460 7.2460 7.2502 7.2502 7.6146 7.6146 7.6483 7.6483 7.7435 7.7435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0618 ev ! total energy = -1166.51491586 Ry Harris-Foulkes estimate = -1166.51491587 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -504.06249248 Ry hartree contribution = 311.50068513 Ry xc contribution = -290.26259899 Ry ewald contribution = -683.69050953 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbCl5.save init_run : 22.74s CPU 16.85s WALL ( 1 calls) electrons : 812.10s CPU 597.99s WALL ( 1 calls) Called by init_run: wfcinit : 19.49s CPU 14.70s WALL ( 1 calls) potinit : 0.40s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 595.60s CPU 483.04s WALL ( 13 calls) sum_band : 201.08s CPU 104.96s WALL ( 13 calls) v_of_rho : 0.69s CPU 0.35s WALL ( 13 calls) v_h : 0.04s CPU 0.03s WALL ( 13 calls) v_xc : 0.64s CPU 0.32s WALL ( 13 calls) newd : 14.62s CPU 9.36s WALL ( 13 calls) mix_rho : 0.52s CPU 0.27s WALL ( 13 calls) Called by c_bands: init_us_2 : 4.37s CPU 2.32s WALL ( 378 calls) cegterg : 536.84s CPU 452.64s WALL ( 182 calls) Called by sum_band: sum_band:bec : 19.04s CPU 9.66s WALL ( 182 calls) addusdens : 8.66s CPU 5.60s WALL ( 13 calls) Called by *egterg: h_psi : 371.53s CPU 287.31s WALL ( 656 calls) s_psi : 52.98s CPU 52.95s WALL ( 656 calls) g_psi : 0.78s CPU 0.82s WALL ( 460 calls) cdiaghg : 53.09s CPU 53.87s WALL ( 628 calls) cegterg:over : 24.55s CPU 24.49s WALL ( 460 calls) cegterg:upda : 19.70s CPU 19.79s WALL ( 460 calls) cegterg:last : 8.92s CPU 8.97s WALL ( 182 calls) cdiaghg:chol : 3.47s CPU 3.63s WALL ( 628 calls) cdiaghg:inve : 2.72s CPU 2.75s WALL ( 628 calls) cdiaghg:para : 5.14s CPU 5.28s WALL ( 1256 calls) Called by h_psi: h_psi:vloc : 281.29s CPU 197.66s WALL ( 656 calls) h_psi:vnl : 87.31s CPU 87.49s WALL ( 656 calls) add_vuspsi : 44.33s CPU 44.46s WALL ( 656 calls) General routines calbec : 92.74s CPU 68.35s WALL ( 838 calls) fft : 2.14s CPU 1.12s WALL ( 397 calls) ffts : 0.30s CPU 0.17s WALL ( 104 calls) fftw : 362.94s CPU 233.26s WALL ( 507892 calls) interpolate : 0.75s CPU 0.39s WALL ( 104 calls) Parallel routines fft_scatter : 96.92s CPU 75.26s WALL ( 508393 calls) PWSCF : 14m 7.39s CPU 10m31.03s WALL This run was terminated on: 0:39:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=