Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:14 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 92 56 16 2152 1034 164 Max 93 57 17 2154 1047 167 Sum 3313 2029 593 77531 37479 5951 bravais-lattice index = 14 lattice parameter (alat) = 11.3176 a.u. unit-cell volume = 784.0000 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 50.0000 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)= 11.317569 celldm(2)= 1.000000 celldm(3)= 0.540825 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 0.540825 ) 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 1.849027 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Nb 13.00 92.90640 Nb( 1.00) Mo 14.00 95.94000 Mo( 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 0.2641468), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5282936), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7924403), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2641468), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5282936), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7924403), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2641468), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5282936), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7924403), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2641468), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5282936), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7924403), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2641468), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5282936), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7924403), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2641468), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5282936), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7924403), 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: 77531 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 37479 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 268, 112) NL pseudopotentials 0.53 Mb ( 134, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 268, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.89 Mb ( 260, 2, 112) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 93.99263, renormalised to 94.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.2 secs total energy = -819.43123509 Ry Harris-Foulkes estimate = -820.16213907 Ry estimated scf accuracy < 0.95913718 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.2 secs total energy = -819.13231885 Ry Harris-Foulkes estimate = -820.64615928 Ry estimated scf accuracy < 4.34094416 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.1 secs total energy = -819.82207725 Ry Harris-Foulkes estimate = -820.03489333 Ry estimated scf accuracy < 0.78108361 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.5 total cpu time spent up to now is 41.1 secs total energy = -819.92280893 Ry Harris-Foulkes estimate = -819.92727683 Ry estimated scf accuracy < 0.01233480 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 5.9 total cpu time spent up to now is 52.2 secs total energy = -819.92873551 Ry Harris-Foulkes estimate = -819.92894303 Ry estimated scf accuracy < 0.00092567 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 2.9 total cpu time spent up to now is 58.8 secs total energy = -819.92885061 Ry Harris-Foulkes estimate = -819.92886076 Ry estimated scf accuracy < 0.00003078 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 66.8 secs total energy = -819.92885908 Ry Harris-Foulkes estimate = -819.92886013 Ry estimated scf accuracy < 0.00000257 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 73.6 secs total energy = -819.92885968 Ry Harris-Foulkes estimate = -819.92885972 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.8 total cpu time spent up to now is 80.7 secs total energy = -819.92885970 Ry Harris-Foulkes estimate = -819.92885971 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.9 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4697 PWs) bands (ev): -41.1418 -41.1418 -41.0957 -41.0957 -41.0957 -41.0957 -41.0868 -41.0868 -34.4820 -34.4820 -34.4722 -34.4722 -17.0045 -17.0045 -16.9702 -16.9702 -16.9475 -16.9475 -16.8663 -16.8663 -14.6653 -14.6653 -14.6136 -14.6136 -14.5062 -14.5062 -14.4822 -14.4822 -14.4293 -14.4293 -14.4260 -14.4260 -14.3293 -14.3293 -14.2851 -14.2851 -12.1219 -12.1219 -11.9873 -11.9873 -10.1500 -10.1500 -10.0210 -10.0210 -9.9212 -9.9212 -9.8347 -9.8347 8.6728 8.6728 10.5021 10.5021 12.9064 12.9064 12.9598 12.9598 13.9925 13.9925 14.5569 14.5569 15.4454 15.4454 15.6759 15.6759 15.6787 15.6787 15.8786 15.8786 15.8789 15.8789 16.4874 16.4874 16.5063 16.5063 16.6311 16.6311 16.9965 16.9965 17.7689 17.7689 17.8081 17.8081 17.8128 17.8128 18.4169 18.4169 18.7270 18.7270 19.1316 19.1316 19.5930 19.5930 19.6439 19.6439 19.8375 19.8375 20.4567 20.4567 21.0484 21.0484 21.1962 21.1962 21.3509 21.3509 21.3954 21.3954 21.6511 21.6511 21.7173 21.7173 22.3620 22.3620 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 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 4666 PWs) bands (ev): -41.1378 -41.1378 -41.0927 -41.0927 -41.0927 -41.0927 -41.0834 -41.0834 -34.4768 -34.4768 -34.4685 -34.4685 -17.0085 -17.0085 -16.9803 -16.9803 -16.9640 -16.9640 -16.8736 -16.8736 -14.6442 -14.6442 -14.6289 -14.6289 -14.5433 -14.5433 -14.5063 -14.5063 -14.4576 -14.4576 -14.4467 -14.4467 -14.3465 -14.3465 -14.2773 -14.2773 -12.0971 -12.0971 -12.0202 -12.0202 -10.1240 -10.1240 -10.0394 -10.0394 -9.9417 -9.9417 -9.8929 -9.8929 8.9784 8.9784 10.4198 10.4198 13.1225 13.1225 13.1711 13.1711 14.1224 14.1224 14.7943 14.7943 15.6208 15.6208 15.6326 15.6326 15.8120 15.8120 15.8286 15.8286 15.9548 15.9548 16.2609 16.2609 16.4543 16.4543 16.4766 16.4766 16.9848 16.9848 17.2492 17.2492 17.3885 17.3885 17.4292 17.4292 17.6458 17.6458 18.4997 18.4997 19.7773 19.7773 19.8766 19.8766 20.2053 20.2053 20.3547 20.3547 20.4678 20.4678 20.4775 20.4775 21.4534 21.4534 21.5265 21.5265 21.6810 21.6810 21.9235 21.9235 22.0268 22.0268 22.3983 22.3983 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 0.8204 0.8204 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5283 ( 4686 PWs) bands (ev): -41.1291 -41.1291 -41.0863 -41.0863 -41.0863 -41.0863 -41.0772 -41.0772 -34.4646 -34.4646 -34.4618 -34.4618 -17.0193 -17.0193 -17.0043 -17.0043 -17.0021 -17.0021 -16.8909 -16.8909 -14.6727 -14.6727 -14.6586 -14.6586 -14.5880 -14.5880 -14.5601 -14.5601 -14.5000 -14.5000 -14.4822 -14.4822 -14.3716 -14.3716 -14.2583 -14.2583 -12.1076 -12.1076 -12.0364 -12.0364 -10.0823 -10.0823 -10.0668 -10.0668 -10.0257 -10.0257 -9.9797 -9.9797 9.7881 9.7881 10.1595 10.1595 13.5622 13.5622 13.6050 13.6050 14.5419 14.5419 14.7677 14.7677 15.2629 15.2629 15.3446 15.3446 15.3811 15.3811 15.3825 15.3825 16.0533 16.0533 16.4199 16.4199 16.7097 16.7097 16.7532 16.7532 16.7766 16.7766 17.1260 17.1260 17.1782 17.1782 17.5468 17.5468 17.9189 17.9189 18.8159 18.8159 19.0324 19.0324 19.1373 19.1373 20.1266 20.1266 20.2324 20.2324 20.6282 20.6282 20.8084 20.8084 21.3732 21.3732 21.6735 21.6735 21.7186 21.7186 22.0810 22.0810 22.1761 22.1761 22.5703 22.5703 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 0.9993 0.9993 0.3839 0.3839 0.0000 0.0000 0.0000 0.0000 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 0.7924 ( 4690 PWs) bands (ev): -41.1221 -41.1221 -41.0809 -41.0809 -41.0809 -41.0809 -41.0723 -41.0723 -34.4565 -34.4565 -34.4545 -34.4545 -17.0336 -17.0336 -17.0294 -17.0294 -17.0250 -17.0250 -16.9059 -16.9059 -14.7464 -14.7464 -14.7143 -14.7143 -14.6015 -14.6015 -14.5558 -14.5558 -14.5217 -14.5217 -14.5054 -14.5054 -14.3810 -14.3810 -14.2419 -14.2419 -12.1712 -12.1712 -12.0018 -12.0018 -10.1244 -10.1244 -10.1161 -10.1161 -10.0238 -10.0238 -10.0116 -10.0116 9.9186 9.9186 10.7206 10.7206 13.5694 13.5694 13.8377 13.8377 13.8916 13.8916 14.6802 14.6802 14.9909 14.9909 15.0033 15.0033 15.0433 15.0433 15.6758 15.6758 16.1116 16.1116 16.6388 16.6388 17.0619 17.0619 17.0687 17.0687 17.1884 17.1884 17.2116 17.2116 17.4199 17.4199 17.8822 17.8822 18.7000 18.7000 18.8611 18.8611 18.9680 18.9680 19.1924 19.1924 19.3097 19.3097 19.4034 19.4034 20.1164 20.1164 20.3960 20.3960 21.3721 21.3721 21.7181 21.7181 21.7270 21.7270 21.9811 21.9811 22.7338 22.7338 23.3010 23.3010 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 0.9997 0.9997 0.0000 0.0000 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 ( 4663 PWs) bands (ev): -41.1358 -41.1358 -41.1044 -41.1044 -41.0933 -41.0933 -41.0857 -41.0857 -34.4804 -34.4804 -34.4733 -34.4733 -17.0028 -17.0028 -16.9695 -16.9695 -16.9368 -16.9368 -16.8758 -16.8758 -14.6600 -14.6600 -14.5928 -14.5928 -14.5056 -14.5056 -14.4662 -14.4662 -14.4439 -14.4439 -14.4144 -14.4144 -14.3551 -14.3551 -14.3069 -14.3069 -12.1007 -12.1007 -12.0056 -12.0056 -10.1312 -10.1312 -10.0399 -10.0399 -9.9086 -9.9086 -9.8474 -9.8474 8.9323 8.9323 10.2670 10.2670 12.7962 12.7962 12.9482 12.9482 13.8938 13.8938 14.3996 14.3996 14.9296 14.9296 15.7913 15.7913 15.7955 15.7955 15.9599 15.9599 16.2268 16.2268 16.4393 16.4393 16.4974 16.4974 16.8505 16.8505 16.8732 16.8732 17.6979 17.6979 17.7570 17.7570 18.2794 18.2794 18.6888 18.6888 18.9720 18.9720 19.1157 19.1157 19.1774 19.1774 19.8236 19.8236 20.0090 20.0090 20.2354 20.2354 20.5711 20.5711 20.8812 20.8812 21.4837 21.4837 21.5017 21.5017 22.0732 22.0732 22.1826 22.1826 22.2190 22.2190 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 0.3332 0.3332 0.0000 0.0000 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 0.2641 ( 4677 PWs) bands (ev): -41.1321 -41.1321 -41.1012 -41.1012 -41.0907 -41.0907 -41.0829 -41.0829 -34.4755 -34.4755 -34.4699 -34.4699 -17.0088 -17.0088 -16.9805 -16.9805 -16.9500 -16.9500 -16.8843 -16.8843 -14.6532 -14.6532 -14.6037 -14.6037 -14.5343 -14.5343 -14.4949 -14.4949 -14.4652 -14.4652 -14.4360 -14.4360 -14.3681 -14.3681 -14.3021 -14.3021 -12.0873 -12.0873 -12.0292 -12.0292 -10.1134 -10.1134 -10.0540 -10.0540 -9.9342 -9.9342 -9.8962 -9.8962 9.2141 9.2141 10.2946 10.2946 12.8136 12.8136 13.1000 13.1000 14.2082 14.2082 14.4322 14.4322 15.1906 15.1906 15.7747 15.7747 15.8823 15.8823 15.9872 15.9872 16.3286 16.3286 16.3717 16.3717 16.4790 16.4790 16.5071 16.5071 16.8856 16.8856 17.3423 17.3423 17.4281 17.4281 17.7419 17.7419 18.1785 18.1785 18.2899 18.2899 19.1773 19.1773 20.0105 20.0105 20.0939 20.0939 20.2431 20.2431 20.5318 20.5318 20.6206 20.6206 20.9264 20.9264 21.1326 21.1326 21.9047 21.9047 21.9864 21.9864 22.2504 22.2504 22.4671 22.4671 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 0.2210 0.2210 0.0000 0.0000 0.0000 0.0000 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 0.5283 ( 4687 PWs) bands (ev): -41.1238 -41.1238 -41.0945 -41.0945 -41.0841 -41.0841 -41.0765 -41.0765 -34.4641 -34.4641 -34.4623 -34.4623 -17.0234 -17.0234 -17.0073 -17.0073 -16.9795 -16.9795 -16.9044 -16.9044 -14.6752 -14.6752 -14.6391 -14.6391 -14.5990 -14.5990 -14.5400 -14.5400 -14.5082 -14.5082 -14.4617 -14.4617 -14.3849 -14.3849 -14.2888 -14.2888 -12.1002 -12.1002 -12.0435 -12.0435 -10.0871 -10.0871 -10.0744 -10.0744 -10.0139 -10.0139 -9.9780 -9.9780 9.9422 9.9422 10.2318 10.2318 13.0482 13.0482 13.1968 13.1968 14.6853 14.6853 14.9419 14.9419 14.9851 14.9851 15.4352 15.4352 15.6643 15.6643 15.7571 15.7571 16.2243 16.2243 16.2726 16.2726 16.6906 16.6906 16.7628 16.7628 16.8418 16.8418 16.9477 16.9477 17.4778 17.4778 17.6836 17.6836 17.7425 17.7425 18.4696 18.4696 18.7177 18.7177 19.3770 19.3770 19.8751 19.8751 19.9783 19.9783 21.0115 21.0115 21.1158 21.1158 21.2859 21.2859 21.7479 21.7479 21.8169 21.8169 22.1533 22.1533 22.5973 22.5973 22.7320 22.7320 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 0.0000 0.0000 0.0000 0.0000 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 0.7924 ( 4683 PWs) bands (ev): -41.1170 -41.1170 -41.0890 -41.0890 -41.0787 -41.0787 -41.0713 -41.0713 -34.4561 -34.4561 -34.4547 -34.4547 -17.0368 -17.0368 -17.0314 -17.0314 -17.0024 -17.0024 -16.9214 -16.9214 -14.7305 -14.7305 -14.6903 -14.6903 -14.6331 -14.6331 -14.5604 -14.5604 -14.5274 -14.5274 -14.4684 -14.4684 -14.3888 -14.3888 -14.2772 -14.2772 -12.1448 -12.1448 -12.0247 -12.0247 -10.1150 -10.1150 -10.0952 -10.0952 -10.0428 -10.0428 -10.0217 -10.0217 10.0918 10.0918 10.7077 10.7077 13.2276 13.2276 13.4482 13.4482 13.8801 13.8801 14.7933 14.7933 15.1837 15.1837 15.2163 15.2163 15.4875 15.4875 15.6991 15.6991 16.3015 16.3015 16.3877 16.3877 16.8208 16.8208 16.8838 16.8838 17.0367 17.0367 17.0758 17.0758 17.3356 17.3356 18.0048 18.0048 18.0451 18.0451 18.3209 18.3209 18.5575 18.5575 19.8201 19.8201 19.8460 19.8460 20.1863 20.1863 20.3502 20.3502 21.2108 21.2108 21.4565 21.4565 21.7955 21.7955 21.8582 21.8582 22.0068 22.0068 22.8838 22.8838 23.0910 23.0910 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 0.9486 0.9486 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4682 PWs) bands (ev): -41.1209 -41.1209 -41.1209 -41.1209 -41.0889 -41.0889 -41.0889 -41.0889 -34.4770 -34.4770 -34.4770 -34.4770 -16.9881 -16.9881 -16.9881 -16.9881 -16.9028 -16.9028 -16.9028 -16.9028 -14.6226 -14.6226 -14.6226 -14.6226 -14.4678 -14.4678 -14.4678 -14.4678 -14.4256 -14.4256 -14.4256 -14.4256 -14.3611 -14.3611 -14.3611 -14.3611 -12.0518 -12.0518 -12.0518 -12.0518 -10.0857 -10.0857 -10.0857 -10.0857 -9.8780 -9.8780 -9.8780 -9.8780 9.5937 9.5937 9.5937 9.5937 12.9341 12.9341 12.9341 12.9341 13.7326 13.7326 13.7326 13.7326 15.4633 15.4633 15.4633 15.4633 16.1343 16.1343 16.1343 16.1343 16.2868 16.2868 16.2868 16.2868 16.4408 16.4408 16.4408 16.4408 17.8484 17.8484 17.8484 17.8484 17.9536 17.9536 17.9536 17.9536 18.2050 18.2050 18.2050 18.2050 19.8883 19.8883 19.8883 19.8883 20.0570 20.0570 20.0570 20.0570 20.3675 20.3675 20.3675 20.3675 20.8740 20.8740 20.8740 20.8740 21.5104 21.5104 21.5104 21.5104 22.4235 22.4235 22.4235 22.4235 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 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 4692 PWs) bands (ev): -41.1177 -41.1177 -41.1177 -41.1177 -41.0860 -41.0860 -41.0860 -41.0860 -34.4728 -34.4728 -34.4728 -34.4728 -16.9992 -16.9992 -16.9942 -16.9942 -16.9145 -16.9145 -16.9129 -16.9129 -14.6376 -14.6376 -14.6170 -14.6170 -14.4996 -14.4996 -14.4970 -14.4970 -14.4481 -14.4481 -14.4438 -14.4438 -14.3625 -14.3625 -14.3587 -14.3587 -12.0725 -12.0725 -12.0433 -12.0433 -10.0870 -10.0870 -10.0843 -10.0843 -9.9241 -9.9241 -9.9021 -9.9021 9.7929 9.7929 9.7932 9.7932 12.8394 12.8394 12.8435 12.8435 14.0516 14.0516 14.0606 14.0606 15.6380 15.6380 15.6492 15.6492 16.0726 16.0726 16.1009 16.1009 16.2690 16.2690 16.2753 16.2753 16.4731 16.4731 16.4857 16.4857 17.2321 17.2321 17.2363 17.2363 17.7958 17.7958 17.7996 17.7996 18.1362 18.1362 18.1394 18.1394 19.4218 19.4218 19.5250 19.5250 20.2301 20.2301 20.2887 20.2887 20.3822 20.3822 20.4637 20.4637 21.2116 21.2116 21.2218 21.2218 21.7056 21.7056 21.7073 21.7073 22.4983 22.4983 22.5112 22.5112 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 0.4242 0.4242 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 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 0.5283 ( 4694 PWs) bands (ev): -41.1101 -41.1101 -41.1101 -41.1101 -41.0794 -41.0794 -41.0794 -41.0794 -34.4632 -34.4632 -34.4632 -34.4632 -17.0203 -17.0203 -17.0140 -17.0140 -16.9400 -16.9400 -16.9382 -16.9382 -14.6715 -14.6715 -14.6363 -14.6363 -14.5717 -14.5717 -14.5634 -14.5634 -14.4757 -14.4757 -14.4720 -14.4720 -14.3582 -14.3582 -14.3536 -14.3536 -12.0902 -12.0902 -12.0533 -12.0533 -10.0861 -10.0861 -10.0859 -10.0859 -10.0025 -10.0025 -9.9778 -9.9778 10.2177 10.2177 10.2179 10.2179 12.7287 12.7287 12.7302 12.7302 14.8685 14.8685 14.8933 14.8933 15.2845 15.2845 15.3172 15.3172 15.8868 15.8868 15.8996 15.8996 16.2600 16.2600 16.2918 16.2918 16.5506 16.5506 16.5679 16.5679 16.8556 16.8556 16.8568 16.8568 17.7734 17.7734 17.7802 17.7802 18.2645 18.2645 18.2737 18.2737 18.4516 18.4516 18.4770 18.4770 20.2649 20.2649 20.2667 20.2667 21.0512 21.0512 21.1019 21.1019 21.4988 21.4988 21.5195 21.5195 21.8385 21.8385 21.8806 21.8806 22.8912 22.8912 22.9538 22.9538 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 0.0539 0.0539 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 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 0.7924 ( 4684 PWs) bands (ev): -41.1040 -41.1040 -41.1040 -41.1040 -41.0740 -41.0740 -41.0740 -41.0740 -34.4555 -34.4555 -34.4554 -34.4554 -17.0361 -17.0361 -17.0334 -17.0334 -16.9608 -16.9608 -16.9600 -16.9600 -14.7008 -14.7008 -14.6838 -14.6838 -14.6210 -14.6210 -14.6158 -14.6158 -14.4824 -14.4824 -14.4808 -14.4808 -14.3508 -14.3508 -14.3488 -14.3488 -12.0913 -12.0913 -12.0747 -12.0747 -10.0850 -10.0850 -10.0797 -10.0797 -10.0574 -10.0574 -10.0514 -10.0514 10.4806 10.4806 10.4808 10.4808 13.0255 13.0255 13.0312 13.0312 14.2946 14.2946 14.3026 14.3026 15.5509 15.5509 15.5780 15.5780 15.8336 15.8336 15.8795 15.8795 16.2256 16.2256 16.2475 16.2475 16.6022 16.6022 16.6473 16.6473 16.8818 16.8818 16.8916 16.8916 17.4912 17.4912 17.4917 17.4917 17.8806 17.8806 17.8838 17.8838 19.1728 19.1728 19.1730 19.1730 20.7834 20.7834 20.7979 20.7979 21.2355 21.2355 21.2895 21.2895 21.6763 21.6763 21.7164 21.7164 21.9516 21.9516 21.9721 21.9721 22.7249 22.7249 22.7332 22.7332 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 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4662 PWs) bands (ev): -41.1304 -41.1304 -41.1050 -41.1050 -41.0967 -41.0967 -41.0871 -41.0871 -34.4793 -34.4793 -34.4743 -34.4743 -16.9983 -16.9983 -16.9681 -16.9681 -16.9312 -16.9312 -16.8840 -16.8840 -14.6466 -14.6466 -14.5752 -14.5752 -14.5128 -14.5128 -14.4651 -14.4651 -14.4394 -14.4394 -14.4057 -14.4057 -14.3861 -14.3861 -14.3210 -14.3210 -12.0864 -12.0864 -12.0191 -12.0191 -10.1196 -10.1196 -10.0553 -10.0553 -9.8977 -9.8977 -9.8542 -9.8542 9.1711 9.1711 10.1955 10.1955 12.3665 12.3665 12.8779 12.8779 13.6969 13.6969 14.4672 14.4672 15.0268 15.0268 15.4503 15.4503 15.9281 15.9281 16.0437 16.0437 16.5187 16.5187 16.5997 16.5997 16.8420 16.8420 16.9289 16.9289 17.0533 17.0533 17.5180 17.5180 17.8139 17.8139 18.1673 18.1673 18.4448 18.4448 18.9489 18.9489 19.2585 19.2585 19.2670 19.2670 19.7385 19.7385 20.2105 20.2105 20.4146 20.4146 20.4556 20.4556 20.6850 20.6850 21.0023 21.0023 21.2308 21.2308 21.9090 21.9090 22.1888 22.1888 22.4565 22.4565 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 0.7566 0.7566 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 4669 PWs) bands (ev): -41.1268 -41.1268 -41.1022 -41.1022 -41.0935 -41.0935 -41.0842 -41.0842 -34.4746 -34.4746 -34.4707 -34.4707 -17.0046 -17.0046 -16.9769 -16.9769 -16.9452 -16.9452 -16.8938 -16.8938 -14.6428 -14.6428 -14.5850 -14.5850 -14.5338 -14.5338 -14.4951 -14.4951 -14.4680 -14.4680 -14.4253 -14.4253 -14.3933 -14.3933 -14.3206 -14.3206 -12.0795 -12.0795 -12.0359 -12.0359 -10.1060 -10.1060 -10.0642 -10.0642 -9.9282 -9.9282 -9.8992 -9.8992 9.4305 9.4305 10.2633 10.2633 12.5533 12.5533 12.8457 12.8457 14.0294 14.0294 14.6307 14.6307 14.9956 14.9956 15.5080 15.5080 15.9353 15.9353 16.3273 16.3273 16.3744 16.3744 16.5055 16.5055 16.5960 16.5960 16.8868 16.8868 17.0058 17.0058 17.2863 17.2863 17.3496 17.3496 17.9755 17.9755 18.1056 18.1056 18.4240 18.4240 18.8413 18.8413 19.3034 19.3034 19.9434 19.9434 20.4556 20.4556 20.5499 20.5499 20.9018 20.9018 21.1322 21.1322 21.2513 21.2513 21.5589 21.5589 22.2222 22.2222 22.3265 22.3265 22.6445 22.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5283 ( 4672 PWs) bands (ev): -41.1189 -41.1189 -41.0955 -41.0955 -41.0865 -41.0865 -41.0776 -41.0776 -34.4637 -34.4637 -34.4624 -34.4624 -17.0203 -17.0203 -16.9982 -16.9982 -16.9769 -16.9769 -16.9166 -16.9166 -14.6641 -14.6641 -14.6363 -14.6363 -14.5799 -14.5799 -14.5406 -14.5406 -14.5188 -14.5188 -14.4476 -14.4476 -14.4006 -14.4006 -14.3147 -14.3147 -12.0932 -12.0932 -12.0492 -12.0492 -10.0858 -10.0858 -10.0756 -10.0756 -10.0101 -10.0101 -9.9813 -9.9813 10.0841 10.0841 10.3098 10.3098 12.8855 12.8855 12.9038 12.9038 14.3824 14.3824 14.8271 14.8271 14.9907 14.9907 15.5862 15.5862 15.8764 15.8764 15.9262 15.9262 16.2462 16.2462 16.4793 16.4793 16.5372 16.5372 16.7908 16.7908 17.0931 17.0931 17.2582 17.2582 17.3028 17.3028 17.6014 17.6014 17.6969 17.6969 18.0641 18.0641 18.5816 18.5816 18.9291 18.9291 20.2278 20.2278 20.4221 20.4221 20.7955 20.7955 21.2332 21.2332 21.5240 21.5240 21.8416 21.8416 22.2076 22.2076 22.3059 22.3059 22.3232 22.3232 22.5476 22.5476 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 0.4665 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7924 ( 4689 PWs) bands (ev): -41.1125 -41.1125 -41.0902 -41.0902 -41.0811 -41.0811 -41.0724 -41.0724 -34.4559 -34.4559 -34.4550 -34.4550 -17.0351 -17.0351 -17.0174 -17.0174 -17.0022 -17.0022 -16.9356 -16.9356 -14.7184 -14.7184 -14.6796 -14.6796 -14.6340 -14.6340 -14.5679 -14.5679 -14.5243 -14.5243 -14.4508 -14.4508 -14.4002 -14.4002 -14.3073 -14.3073 -12.1266 -12.1266 -12.0414 -12.0414 -10.1061 -10.1061 -10.0828 -10.0828 -10.0538 -10.0538 -10.0306 -10.0306 10.2507 10.2507 10.7274 10.7274 13.0732 13.0732 13.1138 13.1138 13.9323 13.9323 14.5476 14.5476 15.1731 15.1731 15.5497 15.5497 15.5914 15.5914 16.0157 16.0157 16.3909 16.3909 16.4617 16.4617 16.6746 16.6746 16.8425 16.8425 16.8786 16.8786 17.1214 17.1214 17.3963 17.3963 17.7500 17.7500 17.8335 17.8335 18.0362 18.0362 18.2992 18.2992 19.5768 19.5768 20.3438 20.3438 20.7002 20.7002 20.9094 20.9094 21.2744 21.2744 21.3941 21.3941 21.9452 21.9452 22.0477 22.0477 22.1845 22.1845 22.7358 22.7358 23.0160 23.0160 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4658 PWs) bands (ev): -41.1172 -41.1172 -41.1172 -41.1172 -41.0924 -41.0924 -41.0924 -41.0924 -34.4768 -34.4768 -34.4768 -34.4768 -16.9826 -16.9826 -16.9826 -16.9826 -16.9066 -16.9066 -16.9066 -16.9066 -14.6042 -14.6042 -14.6042 -14.6042 -14.4747 -14.4747 -14.4747 -14.4747 -14.4369 -14.4369 -14.4369 -14.4369 -14.3637 -14.3637 -14.3637 -14.3637 -12.0524 -12.0524 -12.0524 -12.0524 -10.0893 -10.0893 -10.0893 -10.0893 -9.8740 -9.8740 -9.8740 -9.8740 9.7492 9.7492 9.7492 9.7492 12.3843 12.3843 12.3843 12.3843 13.8912 13.8912 13.8912 13.8912 15.5721 15.5721 15.5721 15.5721 16.1004 16.1004 16.1004 16.1004 16.2835 16.2835 16.2835 16.2835 17.1554 17.1554 17.1554 17.1554 17.5265 17.5265 17.5265 17.5265 17.8626 17.8626 17.8626 17.8626 18.4814 18.4814 18.4814 18.4814 19.3342 19.3342 19.3342 19.3342 19.8256 19.8256 19.8256 19.8256 20.6027 20.6027 20.6027 20.6027 21.0495 21.0495 21.0495 21.0495 21.5953 21.5953 21.5953 21.5953 21.9445 21.9445 21.9445 21.9445 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 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 4670 PWs) bands (ev): -41.1140 -41.1140 -41.1140 -41.1140 -41.0895 -41.0895 -41.0895 -41.0895 -34.4726 -34.4726 -34.4726 -34.4726 -16.9915 -16.9915 -16.9879 -16.9879 -16.9196 -16.9196 -16.9185 -16.9185 -14.6153 -14.6153 -14.5978 -14.5978 -14.5003 -14.5003 -14.4990 -14.4990 -14.4613 -14.4613 -14.4603 -14.4603 -14.3706 -14.3706 -14.3659 -14.3659 -12.0675 -12.0675 -12.0469 -12.0469 -10.0874 -10.0874 -10.0856 -10.0856 -9.9200 -9.9200 -9.9046 -9.9046 9.9327 9.9327 9.9328 9.9328 12.4790 12.4790 12.4817 12.4817 14.0986 14.0986 14.1067 14.1067 15.5806 15.5806 15.5938 15.5938 16.0233 16.0233 16.0381 16.0381 16.3635 16.3635 16.3690 16.3690 16.9002 16.9002 16.9004 16.9004 17.2753 17.2753 17.2795 17.2795 17.7216 17.7216 17.7369 17.7369 18.3095 18.3095 18.3239 18.3239 18.7702 18.7702 18.8002 18.8002 20.0685 20.0685 20.0820 20.0820 20.9335 20.9335 20.9348 20.9348 21.5208 21.5208 21.5571 21.5571 21.8177 21.8177 21.8187 21.8187 22.0808 22.0808 22.1049 22.1049 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 0.0000 0.0000 0.0000 0.0000 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 0.5283 ( 4684 PWs) bands (ev): -41.1068 -41.1068 -41.1068 -41.1068 -41.0826 -41.0826 -41.0826 -41.0826 -34.4632 -34.4632 -34.4631 -34.4631 -17.0099 -17.0099 -17.0050 -17.0050 -16.9484 -16.9484 -16.9466 -16.9466 -14.6534 -14.6534 -14.6256 -14.6256 -14.5650 -14.5650 -14.5599 -14.5599 -14.4845 -14.4845 -14.4780 -14.4780 -14.3728 -14.3728 -14.3697 -14.3697 -12.0836 -12.0836 -12.0575 -12.0575 -10.0813 -10.0813 -10.0803 -10.0803 -10.0046 -10.0046 -9.9860 -9.9860 10.3248 10.3248 10.3251 10.3251 12.6238 12.6238 12.6245 12.6245 14.5220 14.5220 14.5579 14.5579 15.2449 15.2449 15.2765 15.2765 16.0378 16.0378 16.0780 16.0780 16.3946 16.3946 16.4115 16.4115 16.8255 16.8255 16.8375 16.8375 16.9668 16.9668 16.9674 16.9674 17.6530 17.6530 17.6606 17.6606 17.8608 17.8608 17.8691 17.8691 18.3706 18.3706 18.4001 18.4001 20.5501 20.5501 20.5640 20.5640 21.1977 21.1977 21.2056 21.2056 21.6572 21.6572 21.6825 21.6825 22.1510 22.1510 22.1964 22.1964 22.7342 22.7342 22.7517 22.7517 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 0.0000 0.0000 k = 0.2500-0.5000 0.7924 ( 4696 PWs) bands (ev): -41.1010 -41.1010 -41.1010 -41.1010 -41.0772 -41.0772 -41.0772 -41.0772 -34.4555 -34.4555 -34.4555 -34.4555 -17.0250 -17.0250 -17.0227 -17.0227 -16.9709 -16.9709 -16.9700 -16.9700 -14.6955 -14.6955 -14.6841 -14.6841 -14.6094 -14.6094 -14.6072 -14.6072 -14.4780 -14.4780 -14.4757 -14.4757 -14.3700 -14.3700 -14.3689 -14.3689 -12.0891 -12.0891 -12.0774 -12.0774 -10.0840 -10.0840 -10.0804 -10.0804 -10.0560 -10.0560 -10.0515 -10.0515 10.5854 10.5854 10.5857 10.5857 12.8492 12.8492 12.8527 12.8527 14.2061 14.2061 14.2193 14.2193 15.3656 15.3656 15.3683 15.3683 16.0676 16.0676 16.1045 16.1045 16.4436 16.4436 16.4762 16.4762 16.7379 16.7379 16.7420 16.7420 17.0015 17.0015 17.0121 17.0121 17.4010 17.4010 17.4089 17.4089 17.6335 17.6335 17.6362 17.6362 18.7808 18.7808 18.7855 18.7855 21.1233 21.1233 21.1395 21.1395 21.3619 21.3619 21.3970 21.3970 21.6690 21.6690 21.7258 21.7258 22.2142 22.2142 22.2243 22.2243 22.6572 22.6572 22.6654 22.6654 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 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4652 PWs) bands (ev): -41.1120 -41.1120 -41.1120 -41.1120 -41.0975 -41.0975 -41.0975 -41.0975 -34.4767 -34.4767 -34.4767 -34.4767 -16.9763 -16.9763 -16.9763 -16.9763 -16.9111 -16.9111 -16.9111 -16.9111 -14.5798 -14.5798 -14.5798 -14.5798 -14.4755 -14.4755 -14.4755 -14.4755 -14.4643 -14.4643 -14.4643 -14.4643 -14.3624 -14.3624 -14.3624 -14.3624 -12.0529 -12.0529 -12.0529 -12.0529 -10.0928 -10.0928 -10.0928 -10.0928 -9.8701 -9.8701 -9.8701 -9.8701 9.9464 9.9464 9.9464 9.9464 11.9312 11.9312 11.9312 11.9312 13.9042 13.9042 13.9042 13.9042 15.6908 15.6908 15.6908 15.6908 16.2091 16.2091 16.2091 16.2091 16.4412 16.4412 16.4412 16.4412 17.4175 17.4175 17.4175 17.4175 17.5586 17.5586 17.5586 17.5586 18.0428 18.0428 18.0428 18.0428 18.0958 18.0958 18.0958 18.0958 18.9740 18.9740 18.9740 18.9740 20.3258 20.3258 20.3258 20.3258 20.3649 20.3649 20.3649 20.3649 21.0630 21.0630 21.0630 21.0630 21.1603 21.1603 21.1603 21.1603 21.7583 21.7583 21.7583 21.7583 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 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 4660 PWs) bands (ev): -41.1092 -41.1092 -41.1092 -41.1092 -41.0942 -41.0942 -41.0942 -41.0942 -34.4725 -34.4725 -34.4725 -34.4725 -16.9813 -16.9813 -16.9813 -16.9813 -16.9259 -16.9259 -16.9259 -16.9259 -14.5750 -14.5750 -14.5750 -14.5750 -14.5098 -14.5098 -14.5098 -14.5098 -14.4792 -14.4792 -14.4792 -14.4792 -14.3744 -14.3744 -14.3744 -14.3744 -12.0566 -12.0566 -12.0566 -12.0566 -10.0873 -10.0873 -10.0873 -10.0873 -9.9115 -9.9115 -9.9115 -9.9115 10.1052 10.1052 10.1052 10.1052 12.1203 12.1203 12.1203 12.1203 14.1396 14.1396 14.1396 14.1396 15.5467 15.5467 15.5467 15.5467 16.0378 16.0378 16.0378 16.0378 16.4614 16.4614 16.4614 16.4614 17.2913 17.2913 17.2913 17.2913 17.3978 17.3978 17.3978 17.3978 17.7079 17.7079 17.7079 17.7079 18.2289 18.2289 18.2289 18.2289 18.2460 18.2460 18.2460 18.2460 20.7322 20.7322 20.7322 20.7322 20.8098 20.8098 20.8098 20.8098 21.1189 21.1189 21.1189 21.1189 21.9287 21.9287 21.9287 21.9287 22.0219 22.0219 22.0219 22.0219 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 0.0000 0.0000 k =-0.5000-0.5000 0.5283 ( 4668 PWs) bands (ev): -41.1022 -41.1022 -41.1022 -41.1022 -41.0870 -41.0870 -41.0870 -41.0870 -34.4630 -34.4630 -34.4630 -34.4630 -16.9934 -16.9934 -16.9934 -16.9934 -16.9602 -16.9602 -16.9602 -16.9602 -14.6191 -14.6191 -14.6191 -14.6191 -14.5660 -14.5660 -14.5660 -14.5660 -14.4828 -14.4828 -14.4828 -14.4828 -14.3898 -14.3898 -14.3898 -14.3898 -12.0694 -12.0694 -12.0694 -12.0694 -10.0751 -10.0751 -10.0751 -10.0751 -10.0011 -10.0011 -10.0011 -10.0011 10.4517 10.4517 10.4517 10.4517 12.4550 12.4550 12.4550 12.4550 14.6723 14.6723 14.6723 14.6723 14.7838 14.7838 14.7838 14.7838 16.3115 16.3115 16.3115 16.3115 16.5484 16.5484 16.5484 16.5484 17.0625 17.0625 17.0625 17.0625 17.2215 17.2215 17.2215 17.2215 17.3419 17.3419 17.3419 17.3419 17.6321 17.6321 17.6321 17.6321 18.1202 18.1202 18.1202 18.1202 21.0520 21.0520 21.0520 21.0520 21.4979 21.4979 21.4979 21.4979 21.6785 21.6785 21.6785 21.6785 22.2225 22.2225 22.2225 22.2225 22.5696 22.5696 22.5696 22.5696 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 0.0000 0.0000 k =-0.5000-0.5000 0.7924 ( 4684 PWs) bands (ev): -41.0968 -41.0968 -41.0968 -41.0968 -41.0812 -41.0812 -41.0812 -41.0812 -34.4554 -34.4554 -34.4554 -34.4554 -17.0032 -17.0032 -17.0032 -17.0032 -16.9901 -16.9901 -16.9901 -16.9901 -14.6849 -14.6849 -14.6849 -14.6849 -14.6033 -14.6033 -14.6033 -14.6033 -14.4597 -14.4597 -14.4597 -14.4597 -14.3985 -14.3985 -14.3985 -14.3985 -12.0835 -12.0835 -12.0835 -12.0835 -10.0821 -10.0821 -10.0821 -10.0821 -10.0531 -10.0531 -10.0531 -10.0531 10.7109 10.7109 10.7109 10.7109 12.6253 12.6253 12.6253 12.6253 14.2089 14.2089 14.2089 14.2089 15.3050 15.3050 15.3050 15.3050 15.9876 15.9876 15.9876 15.9876 16.6858 16.6858 16.6858 16.6858 17.0849 17.0849 17.0849 17.0849 17.1540 17.1540 17.1540 17.1540 17.2847 17.2847 17.2847 17.2847 17.6436 17.6436 17.6436 17.6436 18.0616 18.0616 18.0616 18.0616 21.3658 21.3658 21.3658 21.3658 21.6894 21.6894 21.6894 21.6894 21.8848 21.8848 21.8848 21.8848 22.3284 22.3284 22.3284 22.3284 22.4322 22.4322 22.4322 22.4322 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 0.0000 0.0000 the Fermi energy is 20.2259 ev ! total energy = -819.92885971 Ry Harris-Foulkes estimate = -819.92885971 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -98.02099477 Ry hartree contribution = 108.29303136 Ry xc contribution = -127.40912053 Ry ewald contribution = -702.79136459 Ry smearing contrib. (-TS) = -0.00041118 Ry convergence has been achieved in 10 iterations Writing output data file NbxBMox2.save init_run : 2.99s CPU 3.09s WALL ( 1 calls) electrons : 81.00s CPU 82.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.67s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 70.02s CPU 70.95s WALL ( 11 calls) sum_band : 9.83s CPU 9.96s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.14s CPU 1.16s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 552 calls) cegterg : 67.58s CPU 68.38s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.05s WALL ( 264 calls) addusdens : 0.68s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 36.51s CPU 37.02s WALL ( 1130 calls) s_psi : 4.23s CPU 4.20s WALL ( 1130 calls) g_psi : 0.08s CPU 0.08s WALL ( 842 calls) cdiaghg : 21.44s CPU 21.77s WALL ( 1082 calls) cegterg:over : 2.66s CPU 2.72s WALL ( 842 calls) cegterg:upda : 2.14s CPU 2.14s WALL ( 842 calls) cegterg:last : 0.82s CPU 0.80s WALL ( 264 calls) cdiaghg:chol : 1.25s CPU 1.33s WALL ( 1082 calls) cdiaghg:inve : 1.01s CPU 0.98s WALL ( 1082 calls) cdiaghg:para : 1.78s CPU 1.77s WALL ( 2164 calls) Called by h_psi: h_psi:vloc : 27.49s CPU 28.00s WALL ( 1130 calls) h_psi:vnl : 8.83s CPU 8.86s WALL ( 1130 calls) add_vuspsi : 4.78s CPU 4.76s WALL ( 1130 calls) General routines calbec : 5.56s CPU 5.62s WALL ( 1394 calls) fft : 0.09s CPU 0.09s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 30.75s CPU 31.20s WALL ( 379132 calls) interpolate : 0.02s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 11.52s CPU 11.74s WALL ( 379555 calls) PWSCF : 1m28.40s CPU 1m31.22s WALL This run was terminated on: 13:20:45 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=