Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:39:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 88 24 2112 2058 310 Max 91 89 25 2115 2070 313 Sum 3241 3181 889 76051 74319 11219 bravais-lattice index = 14 lattice parameter (alat) = 11.1966 a.u. unit-cell volume = 767.5704 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 11.196626 celldm(2)= 1.000000 celldm(3)= 0.546835 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.546835 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.828704 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2612434), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5224868), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7837302), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2612434), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5224868), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7837302), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2612434), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5224868), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7837302), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2612434), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5224868), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7837302), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2612434), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5224868), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7837302), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2612434), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5224868), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7837302), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 76051 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 74319 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 528, 110) NL pseudopotentials 1.05 Mb ( 264, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2114) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 528, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.87 Mb ( 260, 2, 110) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.99074, renormalised to 92.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.8 secs total energy = -832.25057943 Ry Harris-Foulkes estimate = -842.30454404 Ry estimated scf accuracy < 11.79896221 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 28.3 secs total energy = -833.06814524 Ry Harris-Foulkes estimate = -867.04317174 Ry estimated scf accuracy < 116.87052165 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 38.5 secs total energy = -840.19446806 Ry Harris-Foulkes estimate = -840.80438319 Ry estimated scf accuracy < 3.52948415 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 2.6 total cpu time spent up to now is 45.9 secs total energy = -840.45790315 Ry Harris-Foulkes estimate = -840.56221904 Ry estimated scf accuracy < 0.28777757 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 57.1 secs total energy = -840.54728397 Ry Harris-Foulkes estimate = -840.59583971 Ry estimated scf accuracy < 0.61965376 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.7 secs total energy = -840.53258555 Ry Harris-Foulkes estimate = -840.55833632 Ry estimated scf accuracy < 0.17283135 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 3.3 total cpu time spent up to now is 71.6 secs total energy = -840.54870662 Ry Harris-Foulkes estimate = -840.55051603 Ry estimated scf accuracy < 0.00962264 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 5.2 total cpu time spent up to now is 82.0 secs total energy = -840.55039720 Ry Harris-Foulkes estimate = -840.55042921 Ry estimated scf accuracy < 0.00090548 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-07, avg # of iterations = 4.0 total cpu time spent up to now is 90.6 secs total energy = -840.55029054 Ry Harris-Foulkes estimate = -840.55045515 Ry estimated scf accuracy < 0.00135523 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-07, avg # of iterations = 1.1 total cpu time spent up to now is 97.2 secs total energy = -840.55034574 Ry Harris-Foulkes estimate = -840.55035273 Ry estimated scf accuracy < 0.00007295 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-08, avg # of iterations = 4.2 total cpu time spent up to now is 106.3 secs total energy = -840.55035630 Ry Harris-Foulkes estimate = -840.55035661 Ry estimated scf accuracy < 0.00000079 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 4.2 total cpu time spent up to now is 117.0 secs total energy = -840.55035646 Ry Harris-Foulkes estimate = -840.55035682 Ry estimated scf accuracy < 0.00000209 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.2 secs total energy = -840.55035664 Ry Harris-Foulkes estimate = -840.55035664 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 3.9 total cpu time spent up to now is 135.2 secs total energy = -840.55035664 Ry Harris-Foulkes estimate = -840.55035665 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.5 total cpu time spent up to now is 142.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9313 PWs) bands (ev): -52.8294 -52.8294 -52.8246 -52.8246 -36.3728 -36.3728 -36.2950 -36.2950 -36.2949 -36.2949 -36.2794 -36.2794 -24.8994 -24.8994 -24.8927 -24.8927 -23.9549 -23.9549 -23.9451 -23.9451 -23.8846 -23.8846 -23.8799 -23.8799 -13.9689 -13.9689 -13.9521 -13.9521 -13.9185 -13.9185 -13.7173 -13.7173 -12.0373 -12.0373 -11.9769 -11.9769 -11.9216 -11.9216 -11.7602 -11.7602 -11.7246 -11.7246 -11.6690 -11.6690 -11.5880 -11.5880 -11.4781 -11.4781 7.5555 7.5555 9.9344 9.9344 11.3815 11.3815 11.4012 11.4012 13.3025 13.3025 13.5923 13.5923 14.6221 14.6221 14.6860 14.6860 14.7269 14.7269 14.7884 14.7884 14.8467 14.8467 14.8997 14.8997 15.6408 15.6408 15.6556 15.6556 16.3242 16.3242 16.6014 16.6014 16.7447 16.7447 16.7939 16.7939 17.5197 17.5197 17.8075 17.8075 17.9034 17.9034 17.9428 17.9428 18.1322 18.1322 18.3245 18.3245 19.6186 19.6186 19.8027 19.8027 19.8188 19.8188 20.0380 20.0380 20.3126 20.3126 20.3967 20.3967 20.4860 20.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0100 0.0100 0.0000 0.0000 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 0.2612 ( 9249 PWs) bands (ev): -52.8240 -52.8240 -52.8235 -52.8235 -36.3681 -36.3681 -36.2897 -36.2897 -36.2896 -36.2896 -36.2744 -36.2744 -24.8997 -24.8997 -24.8958 -24.8958 -23.9525 -23.9525 -23.9460 -23.9460 -23.8887 -23.8887 -23.8873 -23.8873 -13.9778 -13.9778 -13.9651 -13.9651 -13.9267 -13.9267 -13.7416 -13.7416 -12.0527 -12.0527 -11.9720 -11.9720 -11.9186 -11.9186 -11.8094 -11.8094 -11.7575 -11.7575 -11.7152 -11.7152 -11.6082 -11.6082 -11.4734 -11.4734 7.8960 7.8960 9.7694 9.7694 11.6164 11.6164 11.6391 11.6391 13.3844 13.3844 13.6908 13.6908 14.4727 14.4727 14.5970 14.5970 14.6047 14.6047 14.6330 14.6330 14.8999 14.8999 15.0628 15.0628 15.6056 15.6056 15.6348 15.6348 16.1552 16.1552 16.5148 16.5148 16.5446 16.5446 16.5602 16.5602 16.5911 16.5911 17.3562 17.3562 18.3377 18.3377 18.3672 18.3672 19.0085 19.0085 19.0456 19.0456 19.1559 19.1559 19.3139 19.3139 19.7090 19.7090 19.8079 19.8079 20.0875 20.0875 20.2066 20.2066 20.7760 20.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5225 ( 9226 PWs) bands (ev): -52.8215 -52.8215 -52.8211 -52.8211 -36.3575 -36.3575 -36.2778 -36.2778 -36.2778 -36.2778 -36.2631 -36.2631 -24.9038 -24.9038 -24.9012 -24.9012 -23.9491 -23.9491 -23.9470 -23.9470 -23.9048 -23.9048 -23.8991 -23.8991 -14.0014 -14.0014 -13.9959 -13.9959 -13.9481 -13.9481 -13.8002 -13.8002 -12.0953 -12.0953 -11.9642 -11.9642 -11.9384 -11.9384 -11.9147 -11.9147 -11.8089 -11.8089 -11.7987 -11.7987 -11.6402 -11.6402 -11.4626 -11.4626 8.7962 8.7962 9.3272 9.3272 12.0368 12.0368 12.0576 12.0576 13.4358 13.4358 13.5977 13.5977 14.0852 14.0852 14.1266 14.1266 14.2372 14.2372 14.2444 14.2444 15.3072 15.3072 15.5520 15.5520 15.7081 15.7081 15.8397 15.8397 15.8425 15.8425 16.3975 16.3975 16.4396 16.4396 16.7349 16.7349 17.1049 17.1049 17.1764 17.1764 17.9179 17.9179 17.9704 17.9704 19.0974 19.0974 19.1029 19.1029 19.1667 19.1667 19.5228 19.5228 19.7582 19.7582 19.8557 19.8557 20.1560 20.1560 20.1599 20.1599 20.2289 20.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7837 ( 9286 PWs) bands (ev): -52.8227 -52.8227 -52.8226 -52.8226 -36.3490 -36.3490 -36.2683 -36.2683 -36.2683 -36.2683 -36.2540 -36.2540 -24.9101 -24.9101 -24.9036 -24.9036 -23.9506 -23.9506 -23.9446 -23.9446 -23.9190 -23.9190 -23.9082 -23.9082 -14.0272 -14.0272 -14.0195 -14.0195 -13.9686 -13.9686 -13.8511 -13.8511 -12.1350 -12.1350 -11.9940 -11.9940 -11.9819 -11.9819 -11.9672 -11.9672 -11.8663 -11.8663 -11.7992 -11.7992 -11.6545 -11.6545 -11.4538 -11.4538 8.9666 8.9666 9.8608 9.8608 12.1772 12.1772 12.1789 12.1789 12.4263 12.4263 13.0289 13.0289 13.7689 13.7689 14.2096 14.2096 14.2416 14.2416 15.0317 15.0317 15.4698 15.4698 15.8923 15.8923 15.9510 15.9510 16.0081 16.0081 16.1522 16.1522 16.3492 16.3492 16.4010 16.4010 16.8881 16.8881 17.6700 17.6700 17.7134 17.7134 17.7764 17.7764 18.1673 18.1673 18.2738 18.2738 18.4197 18.4197 18.4868 18.4868 18.7477 18.7477 19.4840 19.4840 19.4876 19.4876 20.6625 20.6625 20.9077 20.9077 20.9326 20.9326 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 0.9991 0.9991 0.2965 0.2965 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 9280 PWs) bands (ev): -52.8259 -52.8259 -52.8255 -52.8255 -36.3634 -36.3634 -36.3111 -36.3111 -36.2907 -36.2907 -36.2769 -36.2769 -24.8980 -24.8980 -24.8937 -24.8937 -23.9531 -23.9531 -23.9466 -23.9466 -23.8833 -23.8833 -23.8805 -23.8805 -13.9764 -13.9764 -13.9457 -13.9457 -13.8854 -13.8854 -13.7416 -13.7416 -12.0385 -12.0385 -11.9730 -11.9730 -11.8834 -11.8834 -11.7467 -11.7467 -11.7104 -11.7104 -11.6796 -11.6796 -11.6107 -11.6107 -11.5277 -11.5277 7.8181 7.8181 9.4175 9.4175 11.5401 11.5401 11.6874 11.6874 12.8841 12.8841 13.2893 13.2893 14.2397 14.2397 14.7319 14.7319 14.7687 14.7687 14.8688 14.8688 15.3557 15.3557 15.5467 15.5467 15.6179 15.6179 15.8452 15.8452 15.9833 15.9833 16.4332 16.4332 16.5179 16.5179 17.3746 17.3746 17.5572 17.5572 17.6348 17.6348 17.8743 17.8743 17.9160 17.9160 18.3321 18.3321 18.5177 18.5177 19.1686 19.1686 19.5141 19.5141 19.5759 19.5759 19.8213 19.8213 20.2941 20.2941 20.3227 20.3227 20.6421 20.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2612 ( 9273 PWs) bands (ev): -52.8252 -52.8252 -52.8242 -52.8242 -36.3586 -36.3586 -36.3059 -36.3059 -36.2855 -36.2855 -36.2719 -36.2719 -24.8993 -24.8993 -24.8965 -24.8965 -23.9517 -23.9517 -23.9472 -23.9472 -23.8888 -23.8888 -23.8875 -23.8875 -13.9867 -13.9867 -13.9555 -13.9555 -13.8972 -13.8972 -13.7637 -13.7637 -12.0491 -12.0491 -11.9712 -11.9712 -11.8926 -11.8926 -11.7904 -11.7904 -11.7488 -11.7488 -11.7147 -11.7147 -11.6317 -11.6317 -11.5233 -11.5233 8.1362 8.1362 9.4668 9.4668 11.6084 11.6084 11.7282 11.7282 13.1720 13.1720 13.2129 13.2129 14.4264 14.4264 14.6072 14.6072 14.8250 14.8250 14.9910 14.9910 15.1133 15.1133 15.3476 15.3476 15.6383 15.6383 15.6689 15.6689 15.9993 15.9993 16.2216 16.2216 16.4460 16.4460 16.8884 16.8884 17.0819 17.0819 17.1956 17.1956 18.1220 18.1220 18.2454 18.2454 18.6904 18.6904 19.0086 19.0086 19.0590 19.0590 19.3154 19.3154 19.5670 19.5670 19.6786 19.6786 20.0464 20.0464 20.1125 20.1125 20.9943 20.9943 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 0.7719 0.7719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5225 ( 9274 PWs) bands (ev): -52.8235 -52.8235 -52.8229 -52.8229 -36.3478 -36.3478 -36.2942 -36.2942 -36.2738 -36.2738 -36.2605 -36.2605 -24.9037 -24.9037 -24.9018 -24.9018 -23.9491 -23.9491 -23.9477 -23.9477 -23.9043 -23.9043 -23.9002 -23.9002 -14.0128 -14.0128 -13.9807 -13.9807 -13.9264 -13.9264 -13.8172 -13.8172 -12.0844 -12.0844 -11.9801 -11.9801 -11.9364 -11.9364 -11.8715 -11.8715 -11.8360 -11.8360 -11.7549 -11.7549 -11.6628 -11.6628 -11.5117 -11.5117 8.9513 8.9513 9.3552 9.3552 11.6854 11.6854 11.8120 11.8120 13.4331 13.4331 13.7544 13.7544 13.9598 13.9598 14.2964 14.2964 14.4485 14.4485 14.8762 14.8762 15.2214 15.2214 15.4554 15.4554 15.5807 15.5807 15.8309 15.8309 15.9515 15.9515 16.0783 16.0783 16.6472 16.6472 16.7414 16.7414 16.7707 16.7707 17.2055 17.2055 17.4623 17.4623 18.0115 18.0115 18.7129 18.7129 19.1067 19.1067 19.4210 19.4210 19.4537 19.4537 19.6961 19.6961 19.7798 19.7798 20.0290 20.0290 20.4763 20.4763 20.7565 20.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.7837 ( 9267 PWs) bands (ev): -52.8218 -52.8218 -52.8216 -52.8216 -36.3391 -36.3391 -36.2848 -36.2848 -36.2643 -36.2643 -36.2514 -36.2514 -24.9090 -24.9090 -24.9044 -24.9044 -23.9495 -23.9495 -23.9453 -23.9453 -23.9174 -23.9174 -23.9096 -23.9096 -14.0366 -14.0366 -14.0041 -14.0041 -13.9526 -13.9526 -13.8640 -13.8640 -12.1217 -12.1217 -12.0179 -12.0179 -11.9867 -11.9867 -11.9198 -11.9198 -11.8840 -11.8840 -11.7611 -11.7611 -11.6741 -11.6741 -11.5018 -11.5018 9.1207 9.1207 9.7964 9.7964 11.7865 11.7865 11.9091 11.9091 12.7648 12.7648 13.5357 13.5357 13.9707 13.9707 14.0816 14.0816 14.5327 14.5327 15.0123 15.0123 15.3925 15.3925 15.6727 15.6727 15.7448 15.7448 16.0012 16.0012 16.0961 16.0961 16.1307 16.1307 16.3607 16.3607 16.7740 16.7740 17.0540 17.0540 17.1881 17.1881 17.4278 17.4278 18.0422 18.0422 18.7280 18.7280 19.0688 19.0688 19.1264 19.1264 19.4326 19.4326 19.5318 19.5318 19.6055 19.6055 20.7941 20.7941 20.8432 20.8432 21.3573 21.3573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 9252 PWs) bands (ev): -52.8246 -52.8246 -52.8246 -52.8246 -36.3393 -36.3393 -36.3393 -36.3393 -36.2819 -36.2819 -36.2819 -36.2819 -24.8957 -24.8957 -24.8957 -24.8957 -23.9497 -23.9497 -23.9497 -23.9497 -23.8817 -23.8817 -23.8817 -23.8817 -13.9636 -13.9636 -13.9636 -13.9636 -13.8071 -13.8071 -13.8071 -13.8071 -12.0108 -12.0108 -12.0108 -12.0108 -11.7758 -11.7758 -11.7758 -11.7758 -11.6929 -11.6929 -11.6929 -11.6929 -11.6129 -11.6129 -11.6129 -11.6129 8.5222 8.5222 8.5222 8.5222 11.9517 11.9517 11.9517 11.9517 12.5298 12.5298 12.5298 12.5298 14.6692 14.6692 14.6692 14.6692 15.1686 15.1686 15.1686 15.1686 15.2740 15.2740 15.2740 15.2740 15.5199 15.5199 15.5199 15.5199 16.6693 16.6693 16.6693 16.6693 16.8495 16.8495 16.8495 16.8495 17.2365 17.2365 17.2365 17.2365 18.1089 18.1089 18.1089 18.1089 18.9020 18.9020 18.9020 18.9020 19.0052 19.0052 19.0052 19.0052 19.3314 19.3314 19.3314 19.3314 20.7289 20.7289 20.7290 20.7290 20.8971 20.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2612 ( 9296 PWs) bands (ev): -52.8258 -52.8258 -52.8258 -52.8258 -36.3342 -36.3342 -36.3342 -36.3342 -36.2768 -36.2768 -36.2768 -36.2768 -24.8986 -24.8986 -24.8976 -24.8976 -23.9496 -23.9496 -23.9495 -23.9495 -23.8889 -23.8889 -23.8878 -23.8878 -13.9755 -13.9755 -13.9715 -13.9715 -13.8252 -13.8252 -13.8228 -13.8228 -12.0182 -12.0182 -12.0140 -12.0140 -11.8076 -11.8076 -11.8063 -11.8063 -11.7256 -11.7256 -11.7255 -11.7255 -11.6205 -11.6205 -11.6187 -11.6187 8.7608 8.7608 8.7619 8.7619 11.7959 11.7959 11.8073 11.8073 12.7746 12.7746 12.7889 12.7889 14.7722 14.7722 14.7761 14.7761 15.0655 15.0655 15.0728 15.0728 15.2919 15.2919 15.3075 15.3075 15.5780 15.5780 15.5900 15.5900 16.2383 16.2383 16.2553 16.2553 16.5851 16.5851 16.5866 16.5866 17.1293 17.1293 17.1307 17.1307 18.0929 18.0929 18.1034 18.1034 18.7025 18.7025 18.7183 18.7183 19.2547 19.2547 19.2705 19.2705 19.4306 19.4306 19.4356 19.4356 20.2649 20.2649 20.2877 20.2877 21.2772 21.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.5225 ( 9250 PWs) bands (ev): -52.8222 -52.8222 -52.8222 -52.8222 -36.3229 -36.3229 -36.3229 -36.3229 -36.2653 -36.2653 -36.2653 -36.2653 -24.9032 -24.9032 -24.9020 -24.9020 -23.9483 -23.9483 -23.9482 -23.9482 -23.9028 -23.9028 -23.9013 -23.9013 -14.0013 -14.0013 -13.9961 -13.9961 -13.8670 -13.8670 -13.8640 -13.8640 -12.0452 -12.0452 -12.0383 -12.0383 -11.8882 -11.8882 -11.8848 -11.8848 -11.7801 -11.7801 -11.7796 -11.7796 -11.6189 -11.6189 -11.6177 -11.6177 9.2539 9.2539 9.2541 9.2541 11.4756 11.4756 11.4826 11.4826 13.5924 13.5924 13.6009 13.6009 14.3016 14.3016 14.3298 14.3298 15.0235 15.0235 15.0300 15.0300 15.1656 15.1656 15.1744 15.1744 15.6010 15.6010 15.6159 15.6159 15.9812 15.9812 15.9887 15.9887 16.5932 16.5932 16.5990 16.5990 17.0958 17.0958 17.1003 17.1003 17.3516 17.3516 17.3527 17.3527 18.9190 18.9190 18.9313 18.9313 19.6046 19.6046 19.6084 19.6084 19.7768 19.7768 19.7985 19.7985 20.3229 20.3229 20.3354 20.3354 21.2497 21.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.7837 ( 9276 PWs) bands (ev): -52.8220 -52.8220 -52.8220 -52.8220 -36.3138 -36.3138 -36.3138 -36.3138 -36.2561 -36.2561 -36.2561 -36.2561 -24.9070 -24.9070 -24.9064 -24.9064 -23.9475 -23.9475 -23.9474 -23.9474 -23.9139 -23.9139 -23.9133 -23.9133 -14.0229 -14.0229 -14.0206 -14.0206 -13.9031 -13.9031 -13.9017 -13.9017 -12.0788 -12.0788 -12.0753 -12.0753 -11.9515 -11.9515 -11.9497 -11.9497 -11.8035 -11.8035 -11.8029 -11.8029 -11.6105 -11.6105 -11.6101 -11.6101 9.4945 9.4945 9.4949 9.4949 11.6502 11.6502 11.6527 11.6527 13.3398 13.3398 13.3405 13.3405 14.4007 14.4007 14.4224 14.4224 14.7116 14.7116 14.7254 14.7254 15.2473 15.2473 15.2665 15.2665 15.6610 15.6610 15.7211 15.7211 16.0633 16.0633 16.1035 16.1035 16.6235 16.6235 16.6269 16.6269 16.7444 16.7444 16.7456 16.7456 17.5350 17.5350 17.5396 17.5396 19.1725 19.1725 19.1760 19.1760 19.6621 19.6621 19.6746 19.6746 20.3176 20.3176 20.3442 20.3442 20.5664 20.5664 20.5719 20.5719 21.3561 21.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 9281 PWs) bands (ev): -52.8264 -52.8264 -52.8252 -52.8252 -36.3550 -36.3550 -36.3145 -36.3145 -36.2941 -36.2941 -36.2786 -36.2786 -24.8973 -24.8973 -24.8944 -24.8944 -23.9522 -23.9522 -23.9478 -23.9478 -23.8828 -23.8828 -23.8808 -23.8808 -13.9695 -13.9695 -13.9268 -13.9268 -13.8808 -13.8808 -13.7641 -13.7641 -12.0249 -12.0249 -11.9449 -11.9449 -11.8823 -11.8823 -11.7435 -11.7435 -11.7113 -11.7113 -11.6741 -11.6741 -11.6412 -11.6412 -11.5623 -11.5623 8.0581 8.0581 9.2623 9.2623 11.0802 11.0802 11.9587 11.9587 12.4449 12.4449 13.5310 13.5310 14.0693 14.0693 14.7437 14.7437 14.9242 14.9242 15.1772 15.1772 15.6294 15.6294 15.6748 15.6748 15.8241 15.8241 15.9687 15.9687 15.9779 15.9779 16.3003 16.3003 16.5184 16.5184 17.1204 17.1204 17.5409 17.5409 17.5772 17.5772 17.9623 17.9623 18.0925 18.0925 18.1408 18.1408 18.4369 18.4369 19.0361 19.0361 19.2215 19.2215 19.4118 19.4118 19.5330 19.5330 20.1898 20.1898 20.6516 20.6516 20.7697 20.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2612 ( 9284 PWs) bands (ev): -52.8257 -52.8257 -52.8247 -52.8247 -36.3501 -36.3501 -36.3092 -36.3092 -36.2891 -36.2891 -36.2736 -36.2736 -24.8990 -24.8990 -24.8970 -24.8970 -23.9511 -23.9511 -23.9479 -23.9479 -23.8887 -23.8887 -23.8877 -23.8877 -13.9801 -13.9801 -13.9380 -13.9380 -13.8926 -13.8926 -13.7843 -13.7843 -12.0335 -12.0335 -11.9443 -11.9443 -11.8961 -11.8961 -11.7865 -11.7865 -11.7546 -11.7546 -11.6986 -11.6986 -11.6612 -11.6612 -11.5613 -11.5613 8.3536 8.3536 9.3570 9.3570 11.2779 11.2779 11.7794 11.7794 12.7594 12.7594 13.6647 13.6647 13.9601 13.9601 14.7477 14.7477 15.0113 15.0113 15.2100 15.2100 15.3941 15.3941 15.5424 15.5424 15.6041 15.6041 15.7127 15.7127 15.9997 15.9997 16.2299 16.2299 16.4018 16.4018 16.9558 16.9558 17.1771 17.1771 17.2517 17.2517 17.9320 17.9320 18.0162 18.0162 18.3124 18.3124 18.8249 18.8249 18.9321 18.9321 19.2883 19.2883 19.5557 19.5557 19.7633 19.7633 20.2893 20.2893 20.5637 20.5637 20.7799 20.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5225 ( 9262 PWs) bands (ev): -52.8236 -52.8236 -52.8218 -52.8218 -36.3391 -36.3391 -36.2973 -36.2973 -36.2778 -36.2778 -36.2623 -36.2623 -24.9034 -24.9034 -24.9020 -24.9020 -23.9488 -23.9488 -23.9480 -23.9480 -23.9035 -23.9035 -23.9008 -23.9008 -14.0067 -14.0067 -13.9664 -13.9664 -13.9220 -13.9220 -13.8333 -13.8333 -12.0660 -12.0660 -11.9567 -11.9567 -11.9476 -11.9476 -11.8643 -11.8643 -11.8467 -11.8467 -11.7302 -11.7302 -11.6892 -11.6892 -11.5519 -11.5519 9.0854 9.0854 9.3901 9.3901 11.5797 11.5797 11.5964 11.5964 13.2334 13.2334 13.8345 13.8345 13.8850 13.8850 14.5949 14.5949 14.7252 14.7252 14.9735 14.9735 15.3156 15.3156 15.3242 15.3242 15.5060 15.5060 15.9125 15.9125 16.0240 16.0240 16.1277 16.1277 16.5267 16.5267 16.6589 16.6589 16.6727 16.6727 17.0146 17.0146 17.4875 17.4875 17.5281 17.5281 18.8276 18.8276 19.1700 19.1700 19.3178 19.3178 19.6638 19.6638 19.8499 19.8499 20.0677 20.0677 20.3305 20.3305 20.3849 20.3849 20.7176 20.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7837 ( 9279 PWs) bands (ev): -52.8222 -52.8222 -52.8220 -52.8220 -36.3302 -36.3302 -36.2877 -36.2877 -36.2687 -36.2687 -36.2532 -36.2532 -24.9084 -24.9084 -24.9051 -24.9051 -23.9489 -23.9489 -23.9461 -23.9461 -23.9164 -23.9164 -23.9108 -23.9108 -14.0308 -14.0308 -13.9925 -13.9925 -13.9486 -13.9486 -13.8763 -13.8763 -12.1032 -12.1032 -12.0042 -12.0042 -11.9953 -11.9953 -11.9216 -11.9216 -11.8807 -11.8807 -11.7404 -11.7404 -11.6950 -11.6950 -11.5418 -11.5418 9.2553 9.2553 9.7660 9.7660 11.6852 11.6852 11.6920 11.6920 12.9344 12.9344 13.6853 13.6853 13.7858 13.7858 14.6554 14.6554 14.6765 14.6765 14.9493 14.9493 15.4246 15.4246 15.4680 15.4680 15.6889 15.6889 15.7570 15.7570 16.0843 16.0843 16.1764 16.1764 16.2867 16.2867 16.5802 16.5802 16.8796 16.8796 16.9326 16.9326 17.1922 17.1922 17.8313 17.8313 19.0807 19.0807 19.1981 19.1981 19.4115 19.4115 19.6264 19.6264 19.6512 19.6512 19.9552 19.9552 20.9626 20.9626 21.0784 21.0784 21.2357 21.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 9296 PWs) bands (ev): -52.8264 -52.8264 -52.8264 -52.8264 -36.3343 -36.3343 -36.3343 -36.3343 -36.2869 -36.2869 -36.2869 -36.2869 -24.8960 -24.8960 -24.8960 -24.8960 -23.9501 -23.9501 -23.9501 -23.9501 -23.8819 -23.8819 -23.8819 -23.8819 -13.9435 -13.9435 -13.9435 -13.9435 -13.8233 -13.8233 -13.8233 -13.8233 -11.9789 -11.9789 -11.9789 -11.9789 -11.7933 -11.7933 -11.7933 -11.7933 -11.7040 -11.7040 -11.7040 -11.7040 -11.6232 -11.6232 -11.6232 -11.6232 8.6701 8.6701 8.6701 8.6701 11.2927 11.2927 11.2927 11.2927 12.8894 12.8894 12.8894 12.8894 14.7708 14.7708 14.7708 14.7708 15.2068 15.2068 15.2068 15.2068 15.3242 15.3242 15.3242 15.3242 16.0819 16.0819 16.0819 16.0819 16.5938 16.5938 16.5938 16.5938 16.6136 16.6136 16.6136 16.6136 17.4640 17.4640 17.4640 17.4640 17.7138 17.7138 17.7138 17.7138 18.4760 18.4760 18.4760 18.4760 18.9591 18.9591 18.9591 18.9591 19.4535 19.4535 19.4535 19.4535 20.6246 20.6246 20.6246 20.6246 20.9268 20.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2612 ( 9296 PWs) bands (ev): -52.8257 -52.8257 -52.8257 -52.8257 -36.3292 -36.3292 -36.3292 -36.3292 -36.2819 -36.2819 -36.2819 -36.2819 -24.8984 -24.8984 -24.8977 -24.8977 -23.9496 -23.9496 -23.9496 -23.9496 -23.8887 -23.8887 -23.8879 -23.8879 -13.9563 -13.9563 -13.9530 -13.9530 -13.8399 -13.8399 -13.8378 -13.8378 -11.9866 -11.9866 -11.9829 -11.9829 -11.8206 -11.8206 -11.8181 -11.8181 -11.7383 -11.7383 -11.7365 -11.7365 -11.6350 -11.6350 -11.6329 -11.6329 8.8890 8.8890 8.8897 8.8897 11.3732 11.3732 11.3781 11.3781 13.0166 13.0166 13.0230 13.0230 14.5701 14.5701 14.5711 14.5711 15.2366 15.2366 15.2429 15.2429 15.4020 15.4020 15.4125 15.4125 15.8521 15.8521 15.8544 15.8544 16.2045 16.2045 16.2214 16.2214 16.6717 16.6717 16.6725 16.6725 17.1624 17.1624 17.1639 17.1639 17.6780 17.6780 17.6953 17.6953 18.4709 18.4709 18.5004 18.5004 19.3063 19.3063 19.3260 19.3260 19.6262 19.6262 19.6280 19.6280 20.4432 20.4432 20.4556 20.4556 21.0228 21.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5225 ( 9278 PWs) bands (ev): -52.8234 -52.8234 -52.8234 -52.8234 -36.3176 -36.3176 -36.3176 -36.3176 -36.2707 -36.2707 -36.2707 -36.2707 -24.9032 -24.9032 -24.9023 -24.9023 -23.9485 -23.9485 -23.9484 -23.9484 -23.9028 -23.9028 -23.9017 -23.9017 -13.9847 -13.9847 -13.9806 -13.9806 -13.8784 -13.8784 -13.8758 -13.8758 -12.0166 -12.0166 -12.0106 -12.0106 -11.8960 -11.8960 -11.8926 -11.8926 -11.7884 -11.7884 -11.7883 -11.7883 -11.6383 -11.6383 -11.6368 -11.6368 9.3316 9.3316 9.3317 9.3317 11.4070 11.4070 11.4113 11.4113 13.4263 13.4263 13.4381 13.4381 14.3292 14.3292 14.3532 14.3532 14.9583 14.9583 14.9809 14.9809 15.4842 15.4842 15.4880 15.4880 15.6926 15.6926 15.6962 15.6962 15.9930 15.9930 16.0010 16.0010 16.5193 16.5193 16.5202 16.5202 16.9220 16.9220 16.9254 16.9254 17.1692 17.1692 17.1721 17.1721 19.0808 19.0808 19.0894 19.0894 19.5997 19.5997 19.5998 19.5998 20.0182 20.0182 20.0334 20.0334 20.4765 20.4765 20.4947 20.4947 21.1254 21.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7837 ( 9270 PWs) bands (ev): -52.8217 -52.8217 -52.8217 -52.8217 -36.3083 -36.3083 -36.3083 -36.3083 -36.2617 -36.2617 -36.2617 -36.2617 -24.9069 -24.9069 -24.9065 -24.9065 -23.9475 -23.9475 -23.9475 -23.9475 -23.9137 -23.9137 -23.9132 -23.9132 -14.0091 -14.0091 -14.0073 -14.0073 -13.9119 -13.9119 -13.9107 -13.9107 -12.0543 -12.0543 -12.0514 -12.0514 -11.9586 -11.9586 -11.9572 -11.9572 -11.8074 -11.8074 -11.8070 -11.8070 -11.6309 -11.6309 -11.6305 -11.6305 9.5612 9.5612 9.5616 9.5616 11.5437 11.5437 11.5442 11.5442 13.3554 13.3554 13.3661 13.3661 14.3480 14.3480 14.3530 14.3530 15.0359 15.0359 15.0760 15.0760 15.2874 15.2874 15.3392 15.3392 15.5887 15.5887 15.6051 15.6051 16.0367 16.0367 16.0539 16.0539 16.4769 16.4769 16.4797 16.4797 16.6678 16.6678 16.6702 16.6702 17.2937 17.2937 17.3002 17.3002 19.2836 19.2836 19.2895 19.2895 19.5978 19.5978 19.6048 19.6048 20.5325 20.5325 20.5444 20.5444 20.7767 20.7767 20.7982 20.7982 21.4494 21.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9292 PWs) bands (ev): -52.8261 -52.8261 -52.8261 -52.8261 -36.3280 -36.3280 -36.3280 -36.3280 -36.2932 -36.2932 -36.2932 -36.2932 -24.8959 -24.8959 -24.8959 -24.8959 -23.9502 -23.9502 -23.9502 -23.9502 -23.8817 -23.8817 -23.8817 -23.8817 -13.9145 -13.9145 -13.9145 -13.9145 -13.8483 -13.8483 -13.8483 -13.8483 -11.9253 -11.9253 -11.9253 -11.9253 -11.8412 -11.8412 -11.8412 -11.8412 -11.7041 -11.7041 -11.7041 -11.7041 -11.6359 -11.6359 -11.6359 -11.6359 8.8563 8.8563 8.8563 8.8563 10.8259 10.8259 10.8259 10.8259 13.0014 13.0014 13.0014 13.0014 14.9948 14.9948 14.9948 14.9948 15.1804 15.1804 15.1804 15.1804 15.5023 15.5023 15.5023 15.5023 16.4096 16.4096 16.4096 16.4096 16.6861 16.6861 16.6861 16.6861 16.7439 16.7439 16.7439 16.7439 17.0316 17.0316 17.0316 17.0316 17.3616 17.3616 17.3616 17.3616 18.5977 18.5977 18.5977 18.5977 18.6784 18.6784 18.6784 18.6784 19.7593 19.7593 19.7593 19.7593 20.2493 20.2493 20.2493 20.2493 20.8394 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2612 ( 9268 PWs) bands (ev): -52.8245 -52.8245 -52.8245 -52.8245 -36.3227 -36.3227 -36.3227 -36.3227 -36.2885 -36.2885 -36.2885 -36.2885 -24.8979 -24.8979 -24.8979 -24.8979 -23.9494 -23.9494 -23.9494 -23.9494 -23.8880 -23.8880 -23.8880 -23.8880 -13.9281 -13.9281 -13.9281 -13.9281 -13.8613 -13.8613 -13.8613 -13.8613 -11.9310 -11.9310 -11.9310 -11.9310 -11.8618 -11.8618 -11.8618 -11.8618 -11.7407 -11.7407 -11.7407 -11.7407 -11.6491 -11.6491 -11.6491 -11.6491 9.0452 9.0452 9.0452 9.0452 11.0108 11.0108 11.0108 11.0108 13.2035 13.2035 13.2035 13.2035 14.4056 14.4056 14.4056 14.4056 15.2287 15.2287 15.2287 15.2287 15.6030 15.6030 15.6030 15.6030 16.2677 16.2677 16.2677 16.2677 16.3210 16.3210 16.3210 16.3210 16.7512 16.7512 16.7512 16.7512 16.9773 16.9773 16.9773 16.9773 17.0715 17.0715 17.0715 17.0715 18.9993 18.9993 18.9993 18.9993 19.1116 19.1116 19.1116 19.1116 19.6880 19.6880 19.6880 19.6880 20.3092 20.3092 20.3092 20.3092 21.0160 21.0160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5225 ( 9280 PWs) bands (ev): -52.8235 -52.8235 -52.8235 -52.8235 -36.3106 -36.3106 -36.3106 -36.3106 -36.2778 -36.2778 -36.2778 -36.2778 -24.9028 -24.9028 -24.9028 -24.9028 -23.9484 -23.9484 -23.9484 -23.9484 -23.9023 -23.9023 -23.9023 -23.9023 -13.9615 -13.9615 -13.9615 -13.9615 -13.8940 -13.8940 -13.8940 -13.8940 -11.9652 -11.9652 -11.9652 -11.9652 -11.9230 -11.9230 -11.9230 -11.9230 -11.7955 -11.7955 -11.7955 -11.7955 -11.6574 -11.6574 -11.6574 -11.6574 9.4190 9.4190 9.4190 9.4190 11.3059 11.3059 11.3059 11.3059 13.6546 13.6546 13.6546 13.6546 13.7867 13.7867 13.7867 13.7867 15.3820 15.3820 15.3820 15.3820 15.6077 15.6077 15.6077 15.6077 15.8281 15.8281 15.8281 15.8281 16.0249 16.0249 16.0249 16.0249 16.3761 16.3761 16.3761 16.3761 16.7539 16.7539 16.7539 16.7539 16.9184 16.9184 16.9184 16.9184 19.4464 19.4464 19.4464 19.4464 19.7162 19.7162 19.7162 19.7162 20.0952 20.0952 20.0952 20.0952 20.6335 20.6335 20.6335 20.6335 20.6595 20.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7837 ( 9272 PWs) bands (ev): -52.8217 -52.8217 -52.8217 -52.8217 -36.3009 -36.3009 -36.3009 -36.3009 -36.2692 -36.2692 -36.2692 -36.2692 -24.9067 -24.9067 -24.9067 -24.9067 -23.9477 -23.9477 -23.9477 -23.9477 -23.9132 -23.9132 -23.9132 -23.9132 -13.9912 -13.9912 -13.9912 -13.9912 -13.9237 -13.9237 -13.9237 -13.9237 -12.0144 -12.0144 -12.0144 -12.0144 -11.9781 -11.9781 -11.9781 -11.9781 -11.8116 -11.8116 -11.8116 -11.8116 -11.6519 -11.6519 -11.6519 -11.6519 9.6368 9.6368 9.6368 9.6368 11.4152 11.4152 11.4152 11.4152 13.4585 13.4585 13.4585 13.4585 14.3616 14.3616 14.3616 14.3616 14.9966 14.9966 14.9966 14.9966 15.4900 15.4900 15.4900 15.4900 15.5523 15.5523 15.5523 15.5523 16.2647 16.2647 16.2647 16.2647 16.4858 16.4858 16.4858 16.4858 16.5682 16.5682 16.5682 16.5682 16.7607 16.7607 16.7607 16.7607 19.3526 19.3526 19.3526 19.3526 19.6193 19.6193 19.6193 19.6193 20.7353 20.7353 20.7353 20.7353 21.0084 21.0084 21.0084 21.0084 21.5502 21.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.2620 ev ! total energy = -840.55035664 Ry Harris-Foulkes estimate = -840.55035664 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -186.30058425 Ry hartree contribution = 146.28247369 Ry xc contribution = -126.01010824 Ry ewald contribution = -674.52201818 Ry smearing contrib. (-TS) = -0.00011967 Ry convergence has been achieved in 15 iterations Writing output data file Nb2CrB2.save init_run : 4.06s CPU 4.19s WALL ( 1 calls) electrons : 135.60s CPU 136.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 3.86s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 118.30s CPU 119.48s WALL ( 15 calls) sum_band : 15.90s CPU 16.07s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.06s CPU 0.05s WALL ( 16 calls) newd : 1.30s CPU 1.32s WALL ( 16 calls) mix_rho : 0.07s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 744 calls) cegterg : 111.71s CPU 112.74s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.02s WALL ( 360 calls) addusdens : 0.51s CPU 0.52s WALL ( 15 calls) Called by *egterg: h_psi : 63.51s CPU 64.24s WALL ( 1590 calls) s_psi : 6.05s CPU 6.00s WALL ( 1590 calls) g_psi : 0.21s CPU 0.19s WALL ( 1206 calls) cdiaghg : 27.57s CPU 27.96s WALL ( 1566 calls) cegterg:over : 5.76s CPU 5.71s WALL ( 1206 calls) cegterg:upda : 4.91s CPU 4.80s WALL ( 1206 calls) cegterg:last : 1.84s CPU 1.86s WALL ( 360 calls) cdiaghg:chol : 1.55s CPU 1.67s WALL ( 1566 calls) cdiaghg:inve : 1.27s CPU 1.25s WALL ( 1566 calls) cdiaghg:para : 2.10s CPU 2.25s WALL ( 3132 calls) Called by h_psi: h_psi:vloc : 48.31s CPU 48.99s WALL ( 1590 calls) h_psi:vnl : 14.84s CPU 14.90s WALL ( 1590 calls) add_vuspsi : 7.67s CPU 7.74s WALL ( 1590 calls) General routines calbec : 9.92s CPU 9.96s WALL ( 1950 calls) fft : 0.12s CPU 0.12s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 54.59s CPU 55.55s WALL ( 479672 calls) interpolate : 0.07s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 20.20s CPU 20.60s WALL ( 480276 calls) PWSCF : 2m24.70s CPU 2m27.96s WALL This run was terminated on: 13:42:12 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=