Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:34: 9 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 81 23 1970 1535 241 Max 97 82 24 1972 1548 244 Sum 3457 2933 853 70967 55449 8707 bravais-lattice index = 14 lattice parameter (alat) = 13.5550 a.u. unit-cell volume = 1159.0028 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 13.555005 celldm(2)= 1.000000 celldm(3)= 0.465356 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 0.465356 ) 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 2.148892 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2387657), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.4775315), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.7162972), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.9550629), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 0.2387657), wk = 0.0555556 k( 8) = ( 0.0000000 0.2500000 0.4775315), wk = 0.0555556 k( 9) = ( 0.0000000 0.2500000 0.7162972), wk = 0.0555556 k( 10) = ( 0.0000000 0.2500000 0.9550629), wk = 0.0555556 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.2387657), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.4775315), wk = 0.0277778 k( 14) = ( 0.0000000 -0.5000000 0.7162972), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.9550629), wk = 0.0277778 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0277778 k( 17) = ( 0.2500000 0.2500000 0.2387657), wk = 0.0555556 k( 18) = ( 0.2500000 0.2500000 0.4775315), wk = 0.0555556 k( 19) = ( 0.2500000 0.2500000 0.7162972), wk = 0.0555556 k( 20) = ( 0.2500000 0.2500000 0.9550629), wk = 0.0555556 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 -0.5000000 0.2387657), wk = 0.0555556 k( 23) = ( 0.2500000 -0.5000000 0.4775315), wk = 0.0555556 k( 24) = ( 0.2500000 -0.5000000 0.7162972), wk = 0.0555556 k( 25) = ( 0.2500000 -0.5000000 0.9550629), wk = 0.0555556 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 27) = ( -0.5000000 -0.5000000 0.2387657), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.4775315), wk = 0.0138889 k( 29) = ( -0.5000000 -0.5000000 0.7162972), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 0.9550629), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0555556 k( 8) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0555556 k( 9) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 10) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0555556 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0277778 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0277778 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0277778 k( 17) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0555556 k( 18) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0555556 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0555556 k( 20) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0555556 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 -0.5000000 0.1111111), wk = 0.0555556 k( 23) = ( 0.2500000 -0.5000000 0.2222222), wk = 0.0555556 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0555556 k( 25) = ( 0.2500000 -0.5000000 0.4444444), wk = 0.0555556 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 27) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0138889 k( 29) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0138889 Dense grid: 70967 G-vectors FFT dimensions: ( 72, 72, 32) Smooth grid: 55449 G-vectors FFT dimensions: ( 64, 64, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 394, 98) NL pseudopotentials 0.81 Mb ( 197, 268) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1971) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 394, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.80 Mb ( 268, 2, 98) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 81.98448, renormalised to 82.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 15.3 secs total energy = -719.53165045 Ry Harris-Foulkes estimate = -722.60143546 Ry estimated scf accuracy < 3.54213617 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 8.6 total cpu time spent up to now is 34.3 secs total energy = -709.03764099 Ry Harris-Foulkes estimate = -739.24957683 Ry estimated scf accuracy < 205.91128468 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 49.6 secs total energy = -722.14944134 Ry Harris-Foulkes estimate = -722.25893697 Ry estimated scf accuracy < 0.74853605 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.6 total cpu time spent up to now is 56.6 secs total energy = -722.10067524 Ry Harris-Foulkes estimate = -722.17824392 Ry estimated scf accuracy < 0.42901538 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.4 total cpu time spent up to now is 63.6 secs total energy = -722.10662934 Ry Harris-Foulkes estimate = -722.12407318 Ry estimated scf accuracy < 0.09116342 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 4.3 total cpu time spent up to now is 75.2 secs total energy = -722.13497098 Ry Harris-Foulkes estimate = -722.13783127 Ry estimated scf accuracy < 0.02823763 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 1.6 total cpu time spent up to now is 82.3 secs total energy = -722.13179952 Ry Harris-Foulkes estimate = -722.13563558 Ry estimated scf accuracy < 0.01428353 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.9 total cpu time spent up to now is 90.8 secs total energy = -722.13386735 Ry Harris-Foulkes estimate = -722.13395996 Ry estimated scf accuracy < 0.00018567 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 5.2 total cpu time spent up to now is 106.6 secs total energy = -722.13413553 Ry Harris-Foulkes estimate = -722.13418447 Ry estimated scf accuracy < 0.00022337 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.5 total cpu time spent up to now is 113.6 secs total energy = -722.13413932 Ry Harris-Foulkes estimate = -722.13414719 Ry estimated scf accuracy < 0.00003290 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 124.3 secs total energy = -722.13414791 Ry Harris-Foulkes estimate = -722.13414842 Ry estimated scf accuracy < 0.00000427 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 2.3 total cpu time spent up to now is 132.0 secs total energy = -722.13414793 Ry Harris-Foulkes estimate = -722.13414826 Ry estimated scf accuracy < 0.00000125 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 140.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6907 PWs) bands (ev): -3.3843 -3.3843 -3.3758 -3.3758 -3.3154 -3.3154 -3.3044 -3.3044 -2.5574 -2.5574 -2.5472 -2.5472 -2.4823 -2.4823 -2.4678 -2.4678 -2.4381 -2.4381 -2.4289 -2.4289 2.8239 2.8239 4.6389 4.6389 6.4769 6.4769 6.5051 6.5051 6.9577 6.9577 7.3691 7.3691 7.9193 7.9193 8.0847 8.0847 8.1134 8.1134 8.4028 8.4028 8.4232 8.4232 8.4305 8.4305 8.5445 8.5445 8.7593 8.7593 9.0734 9.0734 9.2086 9.2086 9.2096 9.2096 9.2706 9.2706 9.3294 9.3294 9.3651 9.3651 9.5741 9.5741 9.7377 9.7377 9.7838 9.7838 9.8155 9.8155 10.0730 10.0730 10.2148 10.2148 10.3584 10.3584 10.3679 10.3679 10.4627 10.4627 11.4452 11.4452 12.1004 12.1004 12.1254 12.1254 12.1553 12.1553 12.1574 12.1574 12.2690 12.2690 12.7926 12.7926 12.9188 12.9188 13.3264 13.3264 13.3510 13.3510 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2388 ( 6910 PWs) bands (ev): -3.3728 -3.3728 -3.3655 -3.3655 -3.3153 -3.3153 -3.3074 -3.3074 -2.5469 -2.5469 -2.5379 -2.5379 -2.4789 -2.4789 -2.4679 -2.4679 -2.4497 -2.4497 -2.4449 -2.4449 3.0205 3.0205 4.7427 4.7427 6.6571 6.6571 6.6852 6.6852 7.0990 7.0990 7.4220 7.4220 8.0063 8.0063 8.2152 8.2152 8.2516 8.2516 8.4024 8.4024 8.4236 8.4236 8.5341 8.5341 8.5636 8.5636 8.7880 8.7880 9.0451 9.0451 9.1060 9.1060 9.1679 9.1679 9.2070 9.2070 9.3531 9.3531 9.3678 9.3678 9.4352 9.4352 9.7156 9.7156 9.7571 9.7571 9.8532 9.8532 10.0655 10.0655 10.2071 10.2071 10.2692 10.2692 10.3589 10.3589 10.5610 10.5610 11.6239 11.6239 12.0504 12.0504 12.1878 12.1878 12.2174 12.2174 12.2458 12.2458 12.3703 12.3703 12.6708 12.6708 12.7641 12.7641 12.9278 12.9278 13.4718 13.4719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6938 PWs) bands (ev): -3.3512 -3.3512 -3.3473 -3.3473 -3.3171 -3.3171 -3.3137 -3.3137 -2.5130 -2.5130 -2.5066 -2.5066 -2.4859 -2.4859 -2.4832 -2.4832 -2.4681 -2.4681 -2.4630 -2.4630 3.5967 3.5967 5.0494 5.0494 7.1043 7.1043 7.1334 7.1334 7.4217 7.4217 7.5006 7.5006 8.1795 8.1795 8.3162 8.3162 8.3203 8.3203 8.5816 8.5816 8.6325 8.6325 8.6867 8.6867 8.7204 8.7204 8.8347 8.8347 8.9877 8.9877 9.0680 9.0680 9.0778 9.0778 9.1197 9.1197 9.1664 9.1664 9.5005 9.5005 9.5340 9.5340 9.6786 9.6786 9.6883 9.6883 9.7905 9.7905 10.0098 10.0098 10.1151 10.1151 10.1466 10.1466 10.1682 10.1682 11.1185 11.1185 11.5185 11.5185 11.8392 11.8392 12.0131 12.0131 12.1568 12.1568 12.1678 12.1678 12.2063 12.2063 12.6722 12.6722 12.7134 12.7134 12.7199 12.7199 12.7917 12.7917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7163 ( 6934 PWs) bands (ev): -3.3431 -3.3431 -3.3339 -3.3339 -3.3263 -3.3263 -3.3156 -3.3156 -2.5288 -2.5288 -2.5141 -2.5141 -2.4666 -2.4666 -2.4628 -2.4628 -2.4566 -2.4566 -2.4541 -2.4541 4.5079 4.5079 5.5182 5.5182 7.2676 7.2676 7.5103 7.5103 7.5498 7.5498 8.0330 8.0330 8.1991 8.1991 8.3071 8.3071 8.3551 8.3551 8.3601 8.3601 8.6818 8.6818 8.8459 8.8459 8.8594 8.8594 8.9717 8.9717 9.0204 9.0204 9.1979 9.1979 9.2746 9.2746 9.2913 9.2913 9.4471 9.4471 9.4618 9.4618 9.4941 9.4941 9.6375 9.6375 9.6819 9.6819 9.7101 9.7101 9.8184 9.8184 10.0991 10.0991 10.2287 10.2287 10.2730 10.2730 10.4802 10.4802 10.8339 10.8339 11.7054 11.7054 11.7920 11.7920 11.8164 11.8164 11.8478 11.8478 12.1280 12.1280 12.2961 12.2961 12.8367 12.8367 12.8412 12.8412 13.3054 13.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9551 ( 6938 PWs) bands (ev): -3.3449 -3.3449 -3.3334 -3.3334 -3.3302 -3.3302 -3.3169 -3.3169 -2.5557 -2.5557 -2.5341 -2.5341 -2.4661 -2.4661 -2.4470 -2.4470 -2.4241 -2.4241 -2.4173 -2.4173 5.6082 5.6082 5.9629 5.9629 7.1270 7.1270 7.3869 7.3869 7.6194 7.6194 7.6645 7.6645 8.1286 8.1286 8.5448 8.5448 8.5607 8.5607 8.5804 8.5804 8.6183 8.6183 8.7412 8.7412 8.7498 8.7498 8.8514 8.8514 8.8684 8.8684 9.3666 9.3666 9.4249 9.4249 9.4611 9.4611 9.4651 9.4651 9.5419 9.5419 9.5707 9.5707 9.6383 9.6383 9.8919 9.8919 9.9918 9.9918 10.0159 10.0159 10.0819 10.0819 10.1201 10.1201 10.2373 10.2373 10.5888 10.5888 10.5906 10.5906 10.7982 10.7982 11.2421 11.2421 11.3009 11.3009 11.4789 11.4789 12.3375 12.3375 12.8917 12.8917 12.8917 12.8917 13.2295 13.2295 13.4801 13.4835 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 0.9997 0.9997 0.9816 0.9816 0.0001 0.0001 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 ( 6911 PWs) bands (ev): -3.3830 -3.3830 -3.3769 -3.3769 -3.3139 -3.3139 -3.3061 -3.3061 -2.5559 -2.5559 -2.5485 -2.5485 -2.4801 -2.4801 -2.4698 -2.4698 -2.4373 -2.4373 -2.4307 -2.4307 3.0259 3.0259 4.2939 4.2939 6.2774 6.2774 6.6187 6.6187 6.8396 6.8396 7.8366 7.8366 7.9309 7.9309 7.9495 7.9495 8.1251 8.1251 8.2486 8.2486 8.4454 8.4454 8.4727 8.4727 8.6175 8.6175 8.6857 8.6857 9.0177 9.0177 9.0748 9.0748 9.2024 9.2024 9.3171 9.3171 9.3585 9.3585 9.4755 9.4755 9.5355 9.5355 9.7184 9.7184 9.7628 9.7628 9.7896 9.7896 10.0948 10.0948 10.1529 10.1529 10.2534 10.2534 10.6506 10.6506 10.9195 10.9195 11.2466 11.2466 11.8649 11.8649 11.9869 11.9869 12.1923 12.1923 12.2488 12.2488 12.4957 12.4957 13.0945 13.0945 13.1613 13.1613 13.2091 13.2091 13.2369 13.2369 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2388 ( 6916 PWs) bands (ev): -3.3717 -3.3717 -3.3666 -3.3666 -3.3142 -3.3142 -3.3085 -3.3085 -2.5455 -2.5455 -2.5392 -2.5392 -2.4770 -2.4770 -2.4692 -2.4692 -2.4497 -2.4497 -2.4459 -2.4459 3.2162 3.2162 4.4242 4.4242 6.4277 6.4277 6.8051 6.8051 6.9444 6.9444 7.8722 7.8722 8.0321 8.0321 8.1144 8.1144 8.2716 8.2716 8.3323 8.3323 8.4500 8.4500 8.4846 8.4846 8.6454 8.6454 8.6979 8.6979 8.9804 8.9804 9.0291 9.0291 9.1602 9.1602 9.2897 9.2897 9.3367 9.3367 9.4403 9.4403 9.5302 9.5302 9.6990 9.6990 9.7462 9.7462 9.8110 9.8110 10.0612 10.0612 10.1372 10.1372 10.2142 10.2142 10.6225 10.6225 10.9295 10.9295 11.3431 11.3431 11.8351 11.8351 11.9675 11.9675 12.2522 12.2522 12.2701 12.2701 12.4946 12.4946 12.9028 12.9028 12.9495 12.9495 13.0770 13.0770 13.3473 13.3473 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 0.7041 0.7041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6919 PWs) bands (ev): -3.3507 -3.3507 -3.3479 -3.3479 -3.3168 -3.3168 -3.3136 -3.3136 -2.5121 -2.5121 -2.5075 -2.5075 -2.4861 -2.4861 -2.4830 -2.4830 -2.4671 -2.4671 -2.4635 -2.4635 3.7712 3.7712 4.7971 4.7971 6.8063 6.8063 7.1868 7.1868 7.3058 7.3058 7.8330 7.8330 8.2338 8.2338 8.3761 8.3761 8.4301 8.4301 8.4420 8.4420 8.6404 8.6404 8.7086 8.7086 8.7355 8.7355 8.8277 8.8277 8.9237 8.9237 8.9711 8.9711 9.0874 9.0874 9.2037 9.2037 9.2591 9.2591 9.4468 9.4468 9.5761 9.5761 9.6564 9.6564 9.7504 9.7504 9.7923 9.7923 9.9167 9.9167 10.0036 10.0036 10.2541 10.2541 10.5003 10.5003 11.0834 11.0834 11.3883 11.3883 11.5921 11.5921 11.6126 11.6126 12.2043 12.2043 12.2200 12.2200 12.3504 12.3504 12.4643 12.4643 12.7701 12.7701 13.0571 13.0571 13.1873 13.1873 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 0.0791 0.0791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7163 ( 6935 PWs) bands (ev): -3.3419 -3.3419 -3.3354 -3.3354 -3.3246 -3.3246 -3.3168 -3.3168 -2.5268 -2.5268 -2.5162 -2.5162 -2.4652 -2.4652 -2.4618 -2.4618 -2.4577 -2.4577 -2.4552 -2.4552 4.6389 4.6389 5.3488 5.3488 7.1227 7.1227 7.3790 7.3790 7.7840 7.7840 7.9506 7.9506 8.2495 8.2495 8.3222 8.3222 8.4373 8.4373 8.4654 8.4654 8.7231 8.7231 8.7890 8.7890 8.8812 8.8812 8.9938 8.9938 9.0306 9.0306 9.0918 9.0918 9.1822 9.1822 9.3732 9.3732 9.4113 9.4113 9.4589 9.4589 9.5567 9.5567 9.6083 9.6083 9.7239 9.7239 9.7599 9.7599 9.8022 9.8022 9.9351 9.9351 10.3005 10.3005 10.4204 10.4204 10.5377 10.5377 10.9480 10.9480 11.3531 11.3531 11.6627 11.6627 11.7006 11.7006 11.7101 11.7101 12.1460 12.1460 12.3909 12.3909 12.9564 12.9564 13.0856 13.0856 13.3316 13.3316 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 0.5343 0.5343 0.0000 0.0000 0.0000 0.0000 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 0.9551 ( 6941 PWs) bands (ev): -3.3428 -3.3428 -3.3324 -3.3324 -3.3309 -3.3309 -3.3193 -3.3193 -2.5526 -2.5526 -2.5373 -2.5373 -2.4632 -2.4632 -2.4497 -2.4497 -2.4231 -2.4231 -2.4183 -2.4183 5.6430 5.6430 5.8724 5.8724 7.1376 7.1376 7.3930 7.3930 7.6035 7.6035 7.9082 7.9082 8.1714 8.1714 8.2909 8.2909 8.4106 8.4106 8.4963 8.4963 8.7246 8.7246 8.7767 8.7767 8.8411 8.8411 8.9416 8.9416 9.0244 9.0244 9.2098 9.2098 9.3883 9.3883 9.4609 9.4609 9.4911 9.4911 9.5754 9.5754 9.5992 9.5992 9.7815 9.7815 9.8916 9.8916 9.9387 9.9387 10.0082 10.0082 10.0530 10.0530 10.1770 10.1770 10.2003 10.2003 10.3846 10.3846 10.6983 10.6983 10.8791 10.8791 11.0504 11.0504 11.2047 11.2047 11.3825 11.3825 12.5814 12.5814 12.7307 12.7307 13.0076 13.0076 13.0222 13.0222 13.2472 13.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1166 0.1166 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 ( 6914 PWs) bands (ev): -3.3800 -3.3800 -3.3800 -3.3800 -3.3100 -3.3100 -3.3100 -3.3100 -2.5522 -2.5522 -2.5522 -2.5522 -2.4747 -2.4747 -2.4747 -2.4747 -2.4345 -2.4345 -2.4345 -2.4345 3.5854 3.5854 3.5854 3.5854 6.3919 6.3919 6.3919 6.3919 7.2529 7.2529 7.2529 7.2529 8.0610 8.0610 8.0610 8.0610 8.1703 8.1703 8.1703 8.1703 8.5691 8.5691 8.5691 8.5691 8.7122 8.7122 8.7122 8.7122 8.8192 8.8192 8.8192 8.8192 9.2975 9.2975 9.2975 9.2975 9.4744 9.4744 9.4744 9.4744 9.6146 9.6146 9.6146 9.6146 9.7505 9.7505 9.7505 9.7505 10.1350 10.1350 10.1350 10.1350 10.7015 10.7015 10.7015 10.7015 11.1195 11.1195 11.1195 11.1195 11.6905 11.6905 11.6905 11.6905 12.2491 12.2491 12.2491 12.2491 12.8785 12.8785 12.8785 12.8785 13.4208 13.4208 13.4208 13.4208 13.7486 13.7491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2388 ( 6914 PWs) bands (ev): -3.3692 -3.3692 -3.3692 -3.3692 -3.3123 -3.3123 -3.3103 -3.3103 -2.5425 -2.5425 -2.5423 -2.5423 -2.4728 -2.4728 -2.4727 -2.4727 -2.4494 -2.4494 -2.4470 -2.4470 3.7542 3.7542 3.7547 3.7547 6.5286 6.5286 6.5321 6.5321 7.3522 7.3522 7.3710 7.3710 8.1708 8.1708 8.1854 8.1854 8.3009 8.3009 8.3142 8.3142 8.5447 8.5447 8.5587 8.5587 8.6836 8.6836 8.7188 8.7188 8.8275 8.8275 8.8628 8.8628 9.2415 9.2415 9.2740 9.2740 9.4221 9.4221 9.4610 9.4610 9.6211 9.6211 9.6374 9.6374 9.7316 9.7316 9.7492 9.7492 10.0785 10.0785 10.1040 10.1040 10.7134 10.7134 10.7276 10.7276 11.0901 11.0901 11.1097 11.1097 11.6053 11.6053 11.6066 11.6066 12.2682 12.2682 12.2725 12.2725 12.7680 12.7680 12.7807 12.7807 13.1424 13.1424 13.1560 13.1560 13.6208 13.6210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6910 PWs) bands (ev): -3.3494 -3.3494 -3.3493 -3.3493 -3.3166 -3.3166 -3.3135 -3.3135 -2.5099 -2.5099 -2.5098 -2.5098 -2.4862 -2.4862 -2.4831 -2.4831 -2.4655 -2.4655 -2.4648 -2.4648 4.2401 4.2401 4.2414 4.2414 6.8706 6.8706 6.8762 6.8762 7.5846 7.5846 7.6137 7.6137 8.3324 8.3324 8.3805 8.3805 8.5637 8.5637 8.5751 8.5751 8.6477 8.6477 8.6615 8.6615 8.7522 8.7522 8.7747 8.7747 8.8787 8.8787 8.9125 8.9125 9.1553 9.1553 9.2204 9.2204 9.3439 9.3439 9.3718 9.3718 9.5819 9.5819 9.6009 9.6009 9.7553 9.7553 9.7597 9.7597 9.9657 9.9657 9.9970 9.9970 10.6365 10.6365 10.6712 10.6712 11.1305 11.1305 11.1377 11.1377 11.2617 11.2617 11.2837 11.2837 12.1707 12.1707 12.1728 12.1728 12.5020 12.5020 12.5219 12.5219 13.0966 13.0966 13.1035 13.1035 13.2019 13.2020 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 0.9989 0.9989 0.9947 0.9947 0.0000 0.0000 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 0.7163 ( 6916 PWs) bands (ev): -3.3389 -3.3389 -3.3388 -3.3388 -3.3218 -3.3218 -3.3190 -3.3190 -2.5231 -2.5231 -2.5199 -2.5199 -2.4621 -2.4621 -2.4619 -2.4619 -2.4578 -2.4578 -2.4575 -2.4575 4.9737 4.9737 4.9765 4.9765 7.1516 7.1516 7.1532 7.1532 7.9003 7.9003 7.9239 7.9239 8.3803 8.3803 8.4094 8.4094 8.4289 8.4289 8.4667 8.4667 8.7971 8.7971 8.8037 8.8037 8.9182 8.9182 8.9245 8.9245 9.0290 9.0290 9.0720 9.0720 9.2206 9.2206 9.2514 9.2514 9.4136 9.4136 9.4525 9.4525 9.5383 9.5383 9.5614 9.5614 9.7381 9.7381 9.7938 9.7938 9.8694 9.8694 9.8726 9.8726 10.4080 10.4080 10.4281 10.4281 10.7157 10.7157 10.7449 10.7449 11.4040 11.4040 11.4152 11.4152 11.6339 11.6339 11.6386 11.6386 12.3437 12.3437 12.3663 12.3663 13.2102 13.2103 13.2421 13.2421 13.2921 13.2924 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 0.0265 0.0265 0.0117 0.0117 0.0000 0.0000 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 0.9551 ( 6950 PWs) bands (ev): -3.3377 -3.3377 -3.3376 -3.3376 -3.3256 -3.3256 -3.3245 -3.3245 -2.5457 -2.5457 -2.5444 -2.5444 -2.4565 -2.4565 -2.4564 -2.4564 -2.4208 -2.4208 -2.4207 -2.4207 5.7325 5.7325 5.7363 5.7363 7.2246 7.2246 7.2358 7.2358 7.8621 7.8621 7.8627 7.8627 8.2196 8.2196 8.2220 8.2220 8.4317 8.4317 8.4579 8.4579 8.8230 8.8230 8.8276 8.8276 8.8774 8.8774 8.8908 8.8908 9.2083 9.2083 9.2473 9.2473 9.2727 9.2727 9.2855 9.2855 9.4965 9.4965 9.4984 9.4984 9.6941 9.6941 9.7349 9.7349 9.8423 9.8423 9.8575 9.8575 9.9794 9.9794 10.0194 10.0194 10.1422 10.1422 10.1487 10.1487 10.6168 10.6168 10.6202 10.6202 11.0720 11.0720 11.0816 11.0816 11.1737 11.1737 11.1842 11.1842 12.5708 12.5708 12.5821 12.5821 13.1652 13.1652 13.1674 13.1674 13.4157 13.4157 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 0.0000 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 ( 6892 PWs) bands (ev): -3.3822 -3.3822 -3.3776 -3.3776 -3.3126 -3.3126 -3.3071 -3.3071 -2.5549 -2.5549 -2.5495 -2.5495 -2.4784 -2.4784 -2.4711 -2.4711 -2.4365 -2.4365 -2.4318 -2.4318 3.2174 3.2174 4.2003 4.2003 5.7254 5.7254 6.3735 6.3735 7.2381 7.2381 7.7150 7.7150 7.9802 7.9802 8.1263 8.1263 8.1482 8.1482 8.2451 8.2451 8.5159 8.5159 8.5969 8.5969 8.6571 8.6571 8.6815 8.6815 9.0032 9.0032 9.0534 9.0534 9.2092 9.2092 9.3233 9.3233 9.4074 9.4074 9.4430 9.4430 9.5017 9.5017 9.7219 9.7219 9.7630 9.7630 9.7867 9.7867 10.0724 10.0724 10.2197 10.2197 10.5007 10.5007 10.5664 10.5664 11.0831 11.0831 11.1196 11.1196 11.6780 11.6780 12.0468 12.0468 12.1599 12.1599 12.2613 12.2613 12.6316 12.6316 12.9431 12.9431 13.2204 13.2204 13.3236 13.3236 13.5660 13.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2388 ( 6896 PWs) bands (ev): -3.3709 -3.3709 -3.3673 -3.3673 -3.3133 -3.3133 -3.3091 -3.3091 -2.5446 -2.5446 -2.5401 -2.5401 -2.4756 -2.4756 -2.4700 -2.4700 -2.4494 -2.4494 -2.4465 -2.4465 3.4004 3.4004 4.3307 4.3307 5.9033 5.9033 6.5041 6.5041 7.3921 7.3921 7.8162 7.8162 8.0873 8.0873 8.2383 8.2383 8.2865 8.2865 8.3599 8.3599 8.5100 8.5100 8.5816 8.5816 8.6489 8.6489 8.7328 8.7328 8.9718 8.9718 9.0237 9.0237 9.1809 9.1809 9.2827 9.2827 9.3387 9.3387 9.4576 9.4576 9.5417 9.5417 9.7075 9.7075 9.7344 9.7344 9.7935 9.7935 10.0158 10.0158 10.1883 10.1883 10.4587 10.4587 10.4835 10.4835 11.0800 11.0800 11.1605 11.1605 11.6726 11.6726 12.0097 12.0097 12.1659 12.1659 12.2484 12.2484 12.6136 12.6136 12.8957 12.8957 12.9355 12.9355 13.2399 13.2399 13.4577 13.4577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6913 PWs) bands (ev): -3.3503 -3.3503 -3.3483 -3.3483 -3.3166 -3.3166 -3.3137 -3.3137 -2.5114 -2.5114 -2.5082 -2.5082 -2.4857 -2.4857 -2.4830 -2.4830 -2.4668 -2.4668 -2.4641 -2.4641 3.9316 3.9316 4.7071 4.7071 6.3619 6.3619 6.8337 6.8337 7.7818 7.7818 7.9866 7.9866 8.3123 8.3123 8.3967 8.3967 8.4690 8.4690 8.5006 8.5006 8.6457 8.6457 8.6940 8.6940 8.7782 8.7782 8.8782 8.8782 8.8842 8.8842 8.9819 8.9819 9.0826 9.0826 9.2005 9.2005 9.2623 9.2623 9.4573 9.4573 9.5808 9.5808 9.6272 9.6272 9.7400 9.7400 9.7812 9.7812 9.8948 9.8948 10.0535 10.0535 10.3568 10.3568 10.4485 10.4485 11.0140 11.0140 11.1573 11.1573 11.3708 11.3708 11.7817 11.7817 12.0620 12.0620 12.1584 12.1584 12.3966 12.3966 12.6549 12.6549 12.9179 12.9179 12.9875 12.9875 13.2225 13.2225 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 0.2371 0.2371 0.0000 0.0000 0.0000 0.0000 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 0.7163 ( 6925 PWs) bands (ev): -3.3410 -3.3410 -3.3365 -3.3365 -3.3234 -3.3234 -3.3177 -3.3177 -2.5253 -2.5253 -2.5177 -2.5177 -2.4650 -2.4650 -2.4609 -2.4609 -2.4586 -2.4586 -2.4550 -2.4550 4.7525 4.7525 5.2712 5.2712 6.8722 6.8722 7.1402 7.1402 8.1111 8.1111 8.1359 8.1359 8.3131 8.3131 8.3536 8.3536 8.4429 8.4429 8.5515 8.5515 8.6805 8.6805 8.8106 8.8106 8.8788 8.8788 8.9880 8.9880 9.0314 9.0314 9.0564 9.0564 9.2295 9.2295 9.2945 9.2945 9.3388 9.3388 9.4374 9.4374 9.5776 9.5776 9.6478 9.6478 9.7355 9.7355 9.7653 9.7653 9.8379 9.8379 9.8559 9.8559 10.3404 10.3404 10.3787 10.3787 10.6658 10.6658 10.7727 10.7727 11.1791 11.1791 11.5317 11.5317 11.5428 11.5428 11.7972 11.7972 12.3635 12.3635 12.3907 12.3907 12.9416 12.9416 13.1925 13.1925 13.3356 13.3356 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 0.0000 0.0000 0.0000 0.0000 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 0.9551 ( 6936 PWs) bands (ev): -3.3416 -3.3416 -3.3344 -3.3344 -3.3287 -3.3287 -3.3206 -3.3206 -2.5504 -2.5504 -2.5395 -2.5395 -2.4613 -2.4613 -2.4518 -2.4518 -2.4222 -2.4222 -2.4188 -2.4188 5.6658 5.6658 5.8184 5.8184 7.1172 7.1172 7.2970 7.2970 7.6514 7.6514 8.1149 8.1149 8.1915 8.1915 8.2048 8.2048 8.3248 8.3248 8.6125 8.6125 8.6604 8.6604 8.8640 8.8640 8.9551 8.9551 8.9760 8.9760 9.0848 9.0848 9.1556 9.1556 9.3664 9.3664 9.4368 9.4368 9.4953 9.4953 9.5845 9.5845 9.6340 9.6340 9.7860 9.7860 9.8293 9.8293 9.9688 9.9688 9.9994 9.9994 10.0252 10.0252 10.1917 10.1917 10.2144 10.2144 10.5641 10.5641 10.6531 10.6531 10.7900 10.7900 10.9214 10.9214 11.1744 11.1744 11.2128 11.2128 12.3807 12.3807 12.6261 12.6261 12.8240 12.8240 13.1424 13.1424 13.3130 13.3130 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 0.0000 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 ( 6898 PWs) bands (ev): -3.3800 -3.3800 -3.3800 -3.3800 -3.3098 -3.3098 -3.3098 -3.3098 -2.5523 -2.5523 -2.5523 -2.5523 -2.4746 -2.4746 -2.4746 -2.4746 -2.4344 -2.4344 -2.4344 -2.4344 3.7227 3.7227 3.7227 3.7227 5.7885 5.7885 5.7885 5.7885 7.6022 7.6022 7.6022 7.6022 8.0687 8.0687 8.0687 8.0687 8.1812 8.1812 8.1812 8.1812 8.6230 8.6230 8.6230 8.6230 8.8127 8.8127 8.8127 8.8127 8.8554 8.8554 8.8554 8.8554 9.3025 9.3025 9.3025 9.3025 9.4182 9.4182 9.4182 9.4182 9.6356 9.6356 9.6356 9.6356 9.7734 9.7734 9.7734 9.7734 10.2320 10.2320 10.2320 10.2320 10.7263 10.7263 10.7263 10.7263 11.0104 11.0104 11.0104 11.0104 11.7340 11.7340 11.7340 11.7340 12.2376 12.2376 12.2376 12.2376 12.7905 12.7905 12.7905 12.7905 13.4738 13.4738 13.4738 13.4738 13.8798 13.8798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2388 ( 6900 PWs) bands (ev): -3.3691 -3.3691 -3.3691 -3.3691 -3.3119 -3.3119 -3.3105 -3.3105 -2.5424 -2.5424 -2.5423 -2.5423 -2.4726 -2.4726 -2.4725 -2.4725 -2.4492 -2.4492 -2.4475 -2.4475 3.8815 3.8815 3.8819 3.8819 5.9472 5.9472 5.9473 5.9473 7.7308 7.7308 7.7379 7.7379 8.1602 8.1602 8.1693 8.1693 8.3194 8.3194 8.3208 8.3208 8.6061 8.6061 8.6229 8.6229 8.7712 8.7712 8.7964 8.7964 8.8871 8.8871 8.9152 8.9152 9.2422 9.2422 9.2701 9.2701 9.3972 9.3972 9.4436 9.4436 9.6318 9.6318 9.6602 9.6602 9.7378 9.7378 9.7465 9.7465 10.1579 10.1579 10.1632 10.1632 10.6793 10.6793 10.6985 10.6985 10.9369 10.9369 10.9477 10.9477 11.7161 11.7161 11.7175 11.7175 12.2082 12.2082 12.2153 12.2153 12.7227 12.7227 12.7280 12.7280 13.1383 13.1383 13.1494 13.1494 13.6799 13.6801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6922 PWs) bands (ev): -3.3494 -3.3494 -3.3493 -3.3493 -3.3163 -3.3163 -3.3141 -3.3141 -2.5099 -2.5099 -2.5099 -2.5099 -2.4853 -2.4853 -2.4831 -2.4831 -2.4659 -2.4659 -2.4654 -2.4654 4.3381 4.3381 4.3390 4.3390 6.3626 6.3626 6.3626 6.3626 8.0380 8.0380 8.0485 8.0485 8.3337 8.3337 8.3631 8.3631 8.5996 8.5996 8.6343 8.6343 8.6782 8.6782 8.6803 8.6803 8.7589 8.7589 8.7785 8.7785 8.9359 8.9359 8.9848 8.9848 9.1381 9.1381 9.1754 9.1754 9.3497 9.3497 9.3860 9.3860 9.5753 9.5753 9.6020 9.6020 9.7243 9.7243 9.7525 9.7525 10.0239 10.0239 10.0272 10.0272 10.5379 10.5379 10.5663 10.5663 10.7695 10.7695 10.7700 10.7700 11.5220 11.5220 11.5276 11.5276 12.0872 12.0872 12.0940 12.0940 12.6316 12.6316 12.6362 12.6362 13.0107 13.0107 13.0236 13.0236 13.3369 13.3429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7163 ( 6922 PWs) bands (ev): -3.3389 -3.3389 -3.3388 -3.3388 -3.3214 -3.3214 -3.3194 -3.3194 -2.5226 -2.5226 -2.5203 -2.5203 -2.4635 -2.4635 -2.4632 -2.4632 -2.4565 -2.4565 -2.4561 -2.4561 5.0253 5.0253 5.0272 5.0272 6.8432 6.8432 6.8447 6.8447 8.2271 8.2271 8.2455 8.2455 8.4137 8.4137 8.4467 8.4467 8.5144 8.5144 8.5299 8.5299 8.7741 8.7741 8.7870 8.7870 8.9493 8.9493 8.9564 8.9564 9.0412 9.0412 9.0781 9.0781 9.1708 9.1708 9.2008 9.2008 9.3725 9.3725 9.3936 9.3936 9.5360 9.5360 9.5654 9.5654 9.7101 9.7101 9.7516 9.7516 9.9686 9.9686 9.9721 9.9721 10.3363 10.3363 10.3393 10.3393 10.5793 10.5793 10.5897 10.5897 11.2046 11.2046 11.2204 11.2204 11.7509 11.7509 11.7630 11.7630 12.4515 12.4515 12.4620 12.4620 13.1659 13.1659 13.1671 13.1672 13.3291 13.3300 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 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 k = 0.2500-0.5000 0.9551 ( 6922 PWs) bands (ev): -3.3383 -3.3383 -3.3383 -3.3383 -3.3246 -3.3246 -3.3238 -3.3238 -2.5454 -2.5454 -2.5445 -2.5445 -2.4565 -2.4565 -2.4565 -2.4565 -2.4203 -2.4203 -2.4202 -2.4202 5.7265 5.7265 5.7291 5.7291 7.1484 7.1484 7.1538 7.1538 7.8649 7.8649 7.8702 7.8702 8.2477 8.2477 8.2494 8.2494 8.5392 8.5392 8.5571 8.5571 8.8935 8.8935 8.8975 8.8975 8.9546 8.9546 8.9651 8.9651 9.1108 9.1108 9.1281 9.1281 9.2884 9.2884 9.3160 9.3160 9.5311 9.5311 9.5410 9.5410 9.6824 9.6824 9.7264 9.7264 9.9406 9.9406 9.9774 9.9774 10.0343 10.0343 10.0420 10.0420 10.1476 10.1476 10.1527 10.1527 10.5072 10.5072 10.5107 10.5107 10.8933 10.8933 10.9061 10.9061 11.2182 11.2182 11.2334 11.2334 12.1823 12.1823 12.1834 12.1834 13.0791 13.0791 13.0809 13.0809 13.4821 13.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 ( 6940 PWs) bands (ev): -3.3801 -3.3801 -3.3801 -3.3801 -3.3101 -3.3101 -3.3101 -3.3101 -2.5525 -2.5525 -2.5525 -2.5525 -2.4749 -2.4749 -2.4749 -2.4749 -2.4345 -2.4345 -2.4345 -2.4345 3.9098 3.9098 3.9098 3.9098 5.3221 5.3221 5.3221 5.3221 7.8287 7.8287 7.8287 7.8287 7.9578 7.9578 7.9578 7.9578 8.2174 8.2174 8.2174 8.2174 8.6826 8.6826 8.6826 8.6826 8.8782 8.8782 8.8782 8.8782 8.8842 8.8842 8.8842 8.8842 9.2743 9.2743 9.2743 9.2743 9.4008 9.4008 9.4008 9.4008 9.6950 9.6950 9.6950 9.6950 9.7841 9.7841 9.7841 9.7841 10.5299 10.5299 10.5299 10.5299 10.6840 10.6840 10.6840 10.6840 10.7965 10.7965 10.7965 10.7965 11.8519 11.8519 11.8519 11.8519 12.1754 12.1754 12.1754 12.1754 12.7129 12.7129 12.7129 12.7129 13.5187 13.5187 13.5187 13.5187 14.1937 14.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2388 ( 6912 PWs) bands (ev): -3.3692 -3.3692 -3.3692 -3.3692 -3.3113 -3.3113 -3.3113 -3.3113 -2.5425 -2.5425 -2.5425 -2.5425 -2.4724 -2.4724 -2.4724 -2.4724 -2.4485 -2.4485 -2.4485 -2.4485 4.0508 4.0508 4.0508 4.0508 5.5088 5.5088 5.5088 5.5088 7.9765 7.9765 7.9765 7.9765 8.0454 8.0454 8.0454 8.0454 8.3514 8.3514 8.3514 8.3514 8.6665 8.6665 8.6665 8.6665 8.8389 8.8389 8.8389 8.8389 8.9808 8.9808 8.9808 8.9808 9.2310 9.2310 9.2310 9.2310 9.4332 9.4332 9.4332 9.4332 9.6687 9.6687 9.6687 9.6687 9.7500 9.7500 9.7500 9.7500 10.4034 10.4034 10.4034 10.4034 10.6033 10.6033 10.6033 10.6033 10.7095 10.7095 10.7095 10.7095 11.8697 11.8697 11.8697 11.8697 12.1314 12.1314 12.1314 12.1314 12.5886 12.5886 12.5886 12.5886 13.1634 13.1634 13.1634 13.1634 13.7799 13.7799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4775 ( 6920 PWs) bands (ev): -3.3492 -3.3492 -3.3492 -3.3492 -3.3152 -3.3152 -3.3152 -3.3152 -2.5099 -2.5099 -2.5099 -2.5099 -2.4836 -2.4836 -2.4836 -2.4836 -2.4661 -2.4661 -2.4661 -2.4661 4.4601 4.4601 4.4601 4.4601 6.0075 6.0075 6.0075 6.0075 8.2345 8.2345 8.2345 8.2345 8.3753 8.3753 8.3753 8.3753 8.6412 8.6412 8.6412 8.6412 8.7166 8.7166 8.7166 8.7166 8.7772 8.7772 8.7772 8.7772 9.0780 9.0780 9.0780 9.0780 9.1503 9.1503 9.1503 9.1503 9.4268 9.4268 9.4268 9.4268 9.4982 9.4982 9.4982 9.4982 9.7412 9.7412 9.7412 9.7412 10.1663 10.1663 10.1663 10.1663 10.3833 10.3833 10.3833 10.3833 10.5289 10.5289 10.5289 10.5289 11.5809 11.5809 11.5809 11.5809 12.0454 12.0454 12.0454 12.0454 12.7523 12.7523 12.7523 12.7523 12.9649 12.9649 12.9649 12.9649 13.4925 13.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7163 ( 6908 PWs) bands (ev): -3.3388 -3.3388 -3.3388 -3.3388 -3.3203 -3.3203 -3.3203 -3.3203 -2.5213 -2.5213 -2.5213 -2.5213 -2.4642 -2.4642 -2.4642 -2.4642 -2.4554 -2.4554 -2.4554 -2.4554 5.0839 5.0839 5.0839 5.0839 6.6295 6.6295 6.6295 6.6295 8.3581 8.3581 8.3581 8.3581 8.4819 8.4819 8.4819 8.4819 8.7078 8.7078 8.7078 8.7078 8.7878 8.7878 8.7878 8.7878 8.8455 8.8455 8.8455 8.8455 9.1481 9.1481 9.1481 9.1481 9.2635 9.2635 9.2635 9.2635 9.2964 9.2964 9.2964 9.2964 9.4940 9.4940 9.4940 9.4940 9.7054 9.7054 9.7054 9.7054 10.0783 10.0783 10.0783 10.0783 10.2577 10.2577 10.2577 10.2577 10.4544 10.4544 10.4544 10.4544 11.0017 11.0017 11.0017 11.0017 11.8237 11.8237 11.8237 11.8237 12.6389 12.6389 12.6389 12.6389 12.9887 12.9887 12.9887 12.9887 13.4036 13.4036 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 0.0000 0.0000 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 0.9551 ( 6940 PWs) bands (ev): -3.3389 -3.3389 -3.3389 -3.3389 -3.3237 -3.3237 -3.3237 -3.3237 -2.5450 -2.5450 -2.5450 -2.5450 -2.4569 -2.4569 -2.4569 -2.4569 -2.4198 -2.4198 -2.4198 -2.4198 5.7213 5.7213 5.7213 5.7213 7.0831 7.0831 7.0831 7.0831 7.8786 7.8786 7.8786 7.8786 8.2439 8.2439 8.2439 8.2439 8.7263 8.7263 8.7263 8.7263 8.9059 8.9059 8.9059 8.9059 8.9983 8.9983 8.9983 8.9983 9.0479 9.0479 9.0479 9.0479 9.3985 9.3985 9.3985 9.3985 9.5524 9.5524 9.5524 9.5524 9.7038 9.7038 9.7038 9.7038 9.9388 9.9388 9.9388 9.9388 10.1461 10.1461 10.1461 10.1461 10.1868 10.1868 10.1868 10.1868 10.4669 10.4669 10.4669 10.4669 10.6242 10.6242 10.6242 10.6242 11.3613 11.3613 11.3613 11.3613 11.7755 11.7755 11.7755 11.7755 13.0227 13.0227 13.0227 13.0227 13.4421 13.4421 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 0.3857 0.3857 0.3857 0.3857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3549 ev ! total energy = -722.13414811 Ry Harris-Foulkes estimate = -722.13414811 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.02122765 Ry hartree contribution = 186.94728360 Ry xc contribution = -285.56908360 Ry ewald contribution = -436.49079162 Ry smearing contrib. (-TS) = -0.00032884 Ry convergence has been achieved in 13 iterations Writing output data file Zr2InNi2.save init_run : 5.04s CPU 5.13s WALL ( 1 calls) electrons : 131.70s CPU 133.28s WALL ( 1 calls) Called by init_run: wfcinit : 4.60s CPU 4.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 114.57s CPU 115.95s WALL ( 13 calls) sum_band : 15.74s CPU 15.90s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 1.34s CPU 1.36s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 810 calls) cegterg : 109.30s CPU 110.54s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.03s WALL ( 390 calls) addusdens : 0.68s CPU 0.68s WALL ( 13 calls) Called by *egterg: h_psi : 66.66s CPU 67.60s WALL ( 1721 calls) s_psi : 6.73s CPU 6.74s WALL ( 1721 calls) g_psi : 0.14s CPU 0.17s WALL ( 1301 calls) cdiaghg : 25.27s CPU 25.65s WALL ( 1691 calls) cegterg:over : 4.94s CPU 4.98s WALL ( 1301 calls) cegterg:upda : 3.90s CPU 3.81s WALL ( 1301 calls) cegterg:last : 2.16s CPU 2.19s WALL ( 459 calls) cdiaghg:chol : 1.58s CPU 1.55s WALL ( 1691 calls) cdiaghg:inve : 1.04s CPU 1.12s WALL ( 1691 calls) cdiaghg:para : 1.90s CPU 1.97s WALL ( 3382 calls) Called by h_psi: h_psi:vloc : 51.51s CPU 52.33s WALL ( 1721 calls) h_psi:vnl : 14.89s CPU 14.98s WALL ( 1721 calls) add_vuspsi : 8.24s CPU 8.21s WALL ( 1721 calls) General routines calbec : 8.88s CPU 9.09s WALL ( 2111 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 57.47s CPU 58.11s WALL ( 521284 calls) interpolate : 0.05s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 20.46s CPU 20.73s WALL ( 521810 calls) PWSCF : 2m21.93s CPU 2m25.78s WALL This run was terminated on: 19:36:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=