Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59: 8 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 F.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 68 68 18 4890 4890 706 Max 69 69 19 4897 4897 717 Sum 2449 2449 673 176091 176091 25633 bravais-lattice index = 14 lattice parameter (alat) = 8.6549 a.u. unit-cell volume = 1246.3982 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.654945 celldm(2)= 1.000000 celldm(3)= 1.922489 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 1.922489 ) 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 0.520159 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 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 ) ( -0.5000000 ) 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 ) ( -0.9612445 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9612445 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9612445 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9612445 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9612445 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9612445 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9612445 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9612445 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1733863), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1733863), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1733863), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1733863), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1733863), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1733863), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1733863), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1733863), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1733863), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1733863), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 176091 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.33 Mb ( 1234, 124) NL pseudopotentials 2.37 Mb ( 617, 252) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4892) G-vector shells 0.02 Mb ( 2198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.34 Mb ( 1234, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.95 Mb ( 252, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 103.98017, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 76.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 20.9 secs total energy = -668.14392588 Ry Harris-Foulkes estimate = -669.79251809 Ry estimated scf accuracy < 2.21814909 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 2.3 total cpu time spent up to now is 38.7 secs total energy = -668.72180864 Ry Harris-Foulkes estimate = -669.70326441 Ry estimated scf accuracy < 1.96915686 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -669.13667947 Ry Harris-Foulkes estimate = -669.13802180 Ry estimated scf accuracy < 0.00983325 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-06, avg # of iterations = 4.5 total cpu time spent up to now is 76.8 secs total energy = -669.13918038 Ry Harris-Foulkes estimate = -669.13985185 Ry estimated scf accuracy < 0.00122699 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.1 total cpu time spent up to now is 93.3 secs total energy = -669.13954370 Ry Harris-Foulkes estimate = -669.13975725 Ry estimated scf accuracy < 0.00051704 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 108.0 secs total energy = -669.13964721 Ry Harris-Foulkes estimate = -669.13964317 Ry estimated scf accuracy < 0.00000434 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.1 secs total energy = -669.13964824 Ry Harris-Foulkes estimate = -669.13964833 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 142.0 secs total energy = -669.13964831 Ry Harris-Foulkes estimate = -669.13964831 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 158.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21989 PWs) bands (ev): -40.0148 -40.0148 -40.0092 -40.0092 -40.0074 -40.0074 -40.0019 -40.0019 -20.7005 -20.7005 -20.5039 -20.5039 -20.0126 -20.0126 -19.7166 -19.7166 -19.6035 -19.6035 -19.5990 -19.5990 -19.5194 -19.5194 -19.5149 -19.5149 -19.3068 -19.3068 -19.3068 -19.3068 -19.2991 -19.2991 -19.2315 -19.2315 -6.0910 -6.0910 -6.0215 -6.0215 -3.2259 -3.2259 -2.8848 -2.8848 -2.8103 -2.8103 -2.7891 -2.7891 -2.6064 -2.6064 -2.5812 -2.5812 -2.0367 -2.0367 -1.8946 -1.8946 -1.7986 -1.7986 -1.4993 -1.4993 -1.4927 -1.4927 -1.4155 -1.4155 -1.3782 -1.3782 -1.3430 -1.3430 -0.9916 -0.9916 -0.9653 -0.9653 -0.9263 -0.9263 -0.9250 -0.9250 -0.8774 -0.8774 -0.8181 -0.8181 -0.6183 -0.6183 -0.6089 -0.6089 -0.4236 -0.4236 -0.4016 -0.4016 -0.0663 -0.0663 0.0209 0.0209 0.0470 0.0470 0.0650 0.0650 0.2048 0.2048 0.2339 0.2339 0.3078 0.3078 0.3826 0.3826 0.4150 0.4150 0.7166 0.7166 5.7134 5.7134 6.4776 6.4776 11.1146 11.1146 11.2205 11.2205 11.2985 11.2985 12.1214 12.1214 12.6412 12.6412 12.7802 12.7802 13.1700 13.1700 13.6592 13.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1734 ( 21950 PWs) bands (ev): -40.0139 -40.0139 -40.0116 -40.0116 -40.0050 -40.0050 -40.0027 -40.0027 -20.6623 -20.6623 -20.5679 -20.5679 -19.9279 -19.9279 -19.7850 -19.7850 -19.5851 -19.5851 -19.5807 -19.5807 -19.5434 -19.5434 -19.5390 -19.5390 -19.3010 -19.3010 -19.3010 -19.3010 -19.2769 -19.2769 -19.2443 -19.2443 -6.0748 -6.0748 -6.0401 -6.0401 -3.1529 -3.1529 -2.9876 -2.9876 -2.7864 -2.7864 -2.7665 -2.7665 -2.6826 -2.6826 -2.6609 -2.6609 -1.9706 -1.9706 -1.8148 -1.8148 -1.8147 -1.8147 -1.6003 -1.6003 -1.4177 -1.4177 -1.3273 -1.3273 -1.2808 -1.2808 -1.2702 -1.2702 -1.0178 -1.0178 -1.0023 -1.0023 -0.9682 -0.9682 -0.9663 -0.9663 -0.8057 -0.8057 -0.7934 -0.7934 -0.6238 -0.6238 -0.6063 -0.6063 -0.3158 -0.3158 -0.2953 -0.2953 -0.2396 -0.2396 -0.2167 -0.2167 -0.0072 -0.0072 0.0118 0.0118 0.1966 0.1966 0.2131 0.2131 0.3876 0.3876 0.4050 0.4050 0.4962 0.4962 0.6609 0.6609 5.9125 5.9125 6.2938 6.2938 11.2795 11.2795 11.3496 11.3496 11.4689 11.4689 11.8696 11.8696 12.4933 12.4933 12.5709 12.5709 13.3183 13.3183 13.5614 13.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 21984 PWs) bands (ev): -40.0144 -40.0144 -40.0095 -40.0095 -40.0070 -40.0070 -40.0022 -40.0022 -20.6624 -20.6624 -20.4820 -20.4820 -19.9932 -19.9932 -19.7368 -19.7368 -19.6517 -19.6517 -19.5886 -19.5886 -19.5634 -19.5634 -19.5062 -19.5062 -19.3060 -19.3060 -19.3060 -19.3060 -19.2920 -19.2920 -19.2379 -19.2379 -6.0528 -6.0528 -5.9882 -5.9882 -3.2552 -3.2552 -2.9852 -2.9852 -2.9671 -2.9671 -2.9223 -2.9223 -2.7306 -2.7306 -2.6504 -2.6504 -1.8597 -1.8597 -1.7930 -1.7930 -1.7751 -1.7751 -1.6665 -1.6665 -1.4724 -1.4724 -1.4044 -1.4044 -1.3656 -1.3656 -1.2427 -1.2427 -1.1008 -1.1008 -1.0853 -1.0853 -0.9025 -0.9025 -0.7798 -0.7798 -0.7131 -0.7131 -0.5978 -0.5978 -0.5589 -0.5589 -0.5411 -0.5411 -0.4008 -0.4008 -0.3659 -0.3659 -0.0295 -0.0295 -0.0111 -0.0111 0.0089 0.0089 0.1090 0.1090 0.1850 0.1850 0.2133 0.2133 0.2842 0.2842 0.2895 0.2895 0.4101 0.4101 0.6525 0.6525 5.8979 5.8979 6.5233 6.5233 11.0658 11.0658 11.1458 11.1458 11.4007 11.4007 12.0911 12.0911 12.4011 12.4011 12.8581 12.8581 13.4675 13.4675 13.6077 13.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1734 ( 21957 PWs) bands (ev): -40.0136 -40.0136 -40.0115 -40.0115 -40.0050 -40.0050 -40.0030 -40.0030 -20.6266 -20.6266 -20.5395 -20.5395 -19.9197 -19.9197 -19.7955 -19.7955 -19.6336 -19.6336 -19.5967 -19.5967 -19.5601 -19.5601 -19.5265 -19.5265 -19.3032 -19.3032 -19.3025 -19.3025 -19.2739 -19.2739 -19.2481 -19.2481 -6.0382 -6.0382 -6.0059 -6.0059 -3.2103 -3.2103 -3.0892 -3.0892 -2.9428 -2.9428 -2.9081 -2.9081 -2.7376 -2.7376 -2.6771 -2.6771 -1.8684 -1.8684 -1.8483 -1.8483 -1.7539 -1.7539 -1.6155 -1.6155 -1.4437 -1.4437 -1.3327 -1.3327 -1.2606 -1.2606 -1.2258 -1.2258 -1.1118 -1.1118 -1.0173 -1.0173 -0.9255 -0.9255 -0.8739 -0.8739 -0.6774 -0.6774 -0.6119 -0.6119 -0.5794 -0.5794 -0.4657 -0.4657 -0.3920 -0.3920 -0.3168 -0.3168 -0.1841 -0.1841 -0.1279 -0.1279 -0.0022 -0.0022 0.0139 0.0139 0.1514 0.1514 0.2215 0.2215 0.2979 0.2979 0.3463 0.3463 0.4988 0.4988 0.6167 0.6167 6.0629 6.0629 6.3755 6.3755 11.1286 11.1286 11.2052 11.2052 11.6857 11.6857 12.0228 12.0228 12.3236 12.3236 12.5108 12.5108 13.4888 13.4888 13.5083 13.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 21986 PWs) bands (ev): -40.0133 -40.0133 -40.0105 -40.0105 -40.0060 -40.0060 -40.0032 -40.0032 -20.5647 -20.5647 -20.4442 -20.4442 -19.9398 -19.9398 -19.7919 -19.7919 -19.7477 -19.7477 -19.6882 -19.6882 -19.5264 -19.5264 -19.4833 -19.4833 -19.3044 -19.3044 -19.3044 -19.3044 -19.2908 -19.2908 -19.2633 -19.2633 -5.9664 -5.9664 -5.9237 -5.9237 -3.2991 -3.2991 -3.2591 -3.2591 -3.1864 -3.1864 -3.1419 -3.1419 -2.8078 -2.8078 -2.7404 -2.7404 -1.9727 -1.9727 -1.8729 -1.8729 -1.7814 -1.7814 -1.5050 -1.5050 -1.4837 -1.4837 -1.3093 -1.3093 -1.1955 -1.1955 -1.1615 -1.1615 -1.0153 -1.0153 -0.9210 -0.9210 -0.8839 -0.8839 -0.8600 -0.8600 -0.4915 -0.4915 -0.4487 -0.4487 -0.4231 -0.4231 -0.3976 -0.3976 -0.2931 -0.2931 -0.2415 -0.2415 -0.2303 -0.2303 -0.1328 -0.1328 0.0805 0.0805 0.0997 0.0997 0.1376 0.1376 0.1542 0.1542 0.2243 0.2243 0.3522 0.3522 0.4147 0.4147 0.4967 0.4967 6.2846 6.2846 6.6084 6.6084 10.8935 10.8935 10.9746 10.9746 11.7375 11.7375 12.0065 12.0065 12.1773 12.1773 12.9531 12.9531 13.3475 13.3475 13.9961 13.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1734 ( 21979 PWs) bands (ev): -40.0128 -40.0128 -40.0114 -40.0114 -40.0051 -40.0051 -40.0037 -40.0037 -20.5385 -20.5385 -20.4790 -20.4790 -19.9044 -19.9044 -19.8333 -19.8333 -19.7271 -19.7271 -19.6954 -19.6954 -19.5148 -19.5148 -19.4936 -19.4936 -19.3072 -19.3072 -19.3057 -19.3057 -19.2812 -19.2812 -19.2687 -19.2687 -5.9582 -5.9582 -5.9368 -5.9368 -3.3260 -3.3260 -3.2743 -3.2743 -3.1911 -3.1911 -3.1344 -3.1344 -2.7643 -2.7643 -2.7041 -2.7041 -2.0281 -2.0281 -1.9827 -1.9827 -1.6594 -1.6594 -1.6171 -1.6171 -1.3513 -1.3513 -1.2310 -1.2310 -1.1670 -1.1670 -1.0818 -1.0818 -1.0165 -1.0165 -0.9394 -0.9394 -0.8857 -0.8857 -0.8449 -0.8449 -0.6347 -0.6347 -0.5818 -0.5818 -0.3418 -0.3418 -0.3058 -0.3058 -0.2946 -0.2946 -0.2803 -0.2803 -0.1780 -0.1780 -0.1315 -0.1315 -0.0407 -0.0407 0.0110 0.0110 0.1703 0.1703 0.2055 0.2055 0.2579 0.2579 0.2893 0.2893 0.4500 0.4500 0.4889 0.4889 6.3783 6.3783 6.5408 6.5408 10.9102 10.9102 10.9683 10.9683 11.9853 11.9853 12.0990 12.0990 12.1830 12.1830 12.6574 12.6574 13.3334 13.3334 13.6140 13.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21964 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.4657 -20.4657 -20.4657 -20.4657 -19.8663 -19.8663 -19.8663 -19.8663 -19.7727 -19.7727 -19.7727 -19.7727 -19.4824 -19.4824 -19.4824 -19.4824 -19.3036 -19.3036 -19.3036 -19.3036 -19.2896 -19.2896 -19.2896 -19.2896 -5.9050 -5.9050 -5.9050 -5.9050 -3.3426 -3.3426 -3.3426 -3.3426 -3.2683 -3.2683 -3.2683 -3.2683 -2.8111 -2.8111 -2.8111 -2.8111 -1.9881 -1.9881 -1.9881 -1.9881 -1.7095 -1.7095 -1.7095 -1.7095 -1.1688 -1.1688 -1.1688 -1.1688 -1.0765 -1.0765 -1.0765 -1.0765 -0.9610 -0.9610 -0.9610 -0.9610 -0.9516 -0.9516 -0.9516 -0.9516 -0.4530 -0.4530 -0.4530 -0.4530 -0.4041 -0.4041 -0.4041 -0.4041 -0.2332 -0.2332 -0.2332 -0.2332 -0.1098 -0.1098 -0.1098 -0.1098 0.0808 0.0808 0.0808 0.0808 0.1324 0.1324 0.1324 0.1324 0.2998 0.2998 0.2998 0.2998 0.3998 0.3998 0.3998 0.3998 6.5697 6.5697 6.5697 6.5697 10.8199 10.8199 10.8199 10.8199 12.0412 12.0412 12.0412 12.0412 12.3218 12.3218 12.3218 12.3218 13.8592 13.8592 13.8592 13.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1734 ( 22018 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.4640 -20.4640 -20.4640 -20.4640 -19.8867 -19.8867 -19.8867 -19.8867 -19.7532 -19.7532 -19.7521 -19.7521 -19.4802 -19.4802 -19.4791 -19.4791 -19.3081 -19.3081 -19.3081 -19.3081 -19.2891 -19.2891 -19.2891 -19.2891 -5.9081 -5.9081 -5.9078 -5.9078 -3.3906 -3.3906 -3.3772 -3.3772 -3.2564 -3.2564 -3.2377 -3.2377 -2.7498 -2.7498 -2.7432 -2.7432 -2.0981 -2.0981 -2.0876 -2.0876 -1.6235 -1.6235 -1.6171 -1.6171 -1.2349 -1.2349 -1.2184 -1.2184 -1.0732 -1.0732 -1.0722 -1.0722 -0.9441 -0.9441 -0.9383 -0.9383 -0.8475 -0.8475 -0.8330 -0.8330 -0.5370 -0.5370 -0.5325 -0.5325 -0.4107 -0.4107 -0.4034 -0.4034 -0.2266 -0.2266 -0.2212 -0.2212 -0.1329 -0.1329 -0.1254 -0.1254 0.0165 0.0165 0.0325 0.0325 0.1847 0.1847 0.1912 0.1912 0.2886 0.2886 0.2892 0.2892 0.3914 0.3914 0.3920 0.3920 6.5853 6.5853 6.5864 6.5864 10.8092 10.8092 10.8179 10.8179 12.0314 12.0314 12.1073 12.1073 12.4480 12.4480 12.5404 12.5404 13.4564 13.4564 13.4665 13.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 21972 PWs) bands (ev): -40.0140 -40.0140 -40.0098 -40.0098 -40.0067 -40.0067 -40.0026 -40.0026 -20.6257 -20.6257 -20.4603 -20.4603 -19.9745 -19.9745 -19.7507 -19.7507 -19.6486 -19.6486 -19.6162 -19.6162 -19.5695 -19.5695 -19.5303 -19.5303 -19.3172 -19.3172 -19.2998 -19.2998 -19.2993 -19.2993 -19.2465 -19.2465 -6.0679 -6.0679 -5.9265 -5.9265 -3.2834 -3.2834 -3.2472 -3.2472 -3.0397 -3.0397 -2.8421 -2.8421 -2.7489 -2.7489 -2.6332 -2.6332 -1.9306 -1.9306 -1.7307 -1.7307 -1.7110 -1.7110 -1.6341 -1.6341 -1.5691 -1.5691 -1.5356 -1.5356 -1.3306 -1.3306 -1.2996 -1.2996 -1.0182 -1.0182 -0.9436 -0.9436 -0.8511 -0.8511 -0.7417 -0.7417 -0.7023 -0.7023 -0.5302 -0.5302 -0.4631 -0.4631 -0.4003 -0.4003 -0.3797 -0.3797 -0.3631 -0.3631 -0.1111 -0.1111 0.0002 0.0002 0.0301 0.0301 0.1115 0.1115 0.1292 0.1292 0.2336 0.2336 0.2408 0.2408 0.2770 0.2770 0.3797 0.3797 0.6004 0.6004 6.0247 6.0247 6.5706 6.5706 11.0349 11.0349 11.2095 11.2095 11.5122 11.5122 11.6467 11.6467 12.5784 12.5784 13.0676 13.0676 13.3772 13.3772 13.8812 13.8812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1734 ( 21987 PWs) bands (ev): -40.0133 -40.0133 -40.0114 -40.0114 -40.0051 -40.0051 -40.0032 -40.0032 -20.5925 -20.5925 -20.5118 -20.5118 -19.9106 -19.9106 -19.8019 -19.8019 -19.6401 -19.6401 -19.5978 -19.5978 -19.5774 -19.5774 -19.5547 -19.5547 -19.3112 -19.3112 -19.3016 -19.3016 -19.2875 -19.2875 -19.2515 -19.2515 -6.0648 -6.0648 -5.9335 -5.9335 -3.3147 -3.3147 -3.1901 -3.1901 -3.0687 -3.0687 -2.8259 -2.8259 -2.7548 -2.7548 -2.7105 -2.7105 -1.8513 -1.8513 -1.7607 -1.7607 -1.7320 -1.7320 -1.7023 -1.7023 -1.5811 -1.5811 -1.3209 -1.3209 -1.2542 -1.2542 -1.1467 -1.1467 -1.0385 -1.0385 -0.9634 -0.9634 -0.9302 -0.9302 -0.8147 -0.8147 -0.7397 -0.7397 -0.5694 -0.5694 -0.4902 -0.4902 -0.4040 -0.4040 -0.3205 -0.3205 -0.2783 -0.2783 -0.2033 -0.2033 -0.0594 -0.0594 0.0126 0.0126 0.0281 0.0281 0.1579 0.1579 0.1744 0.1744 0.2512 0.2512 0.2669 0.2669 0.4798 0.4798 0.5924 0.5924 6.1443 6.1443 6.4701 6.4701 11.0502 11.0502 11.3334 11.3334 11.5210 11.5210 11.9262 11.9262 12.4128 12.4128 12.5869 12.5869 13.4765 13.4765 13.8157 13.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 22009 PWs) bands (ev): -40.0131 -40.0131 -40.0107 -40.0107 -40.0058 -40.0058 -40.0034 -40.0034 -20.5325 -20.5325 -20.4222 -20.4222 -19.9238 -19.9238 -19.7926 -19.7926 -19.7256 -19.7256 -19.6699 -19.6699 -19.5614 -19.5614 -19.5115 -19.5115 -19.3213 -19.3213 -19.3195 -19.3195 -19.3033 -19.3033 -19.2800 -19.2800 -6.0245 -6.0245 -5.8852 -5.8852 -3.3695 -3.3695 -3.3174 -3.3174 -3.1808 -3.1808 -2.9718 -2.9718 -2.8271 -2.8271 -2.7377 -2.7377 -2.0113 -2.0113 -1.8671 -1.8671 -1.7642 -1.7642 -1.6143 -1.6143 -1.5381 -1.5381 -1.3992 -1.3992 -1.2673 -1.2673 -0.9693 -0.9693 -0.9488 -0.9488 -0.9003 -0.9003 -0.8872 -0.8872 -0.6715 -0.6715 -0.5235 -0.5235 -0.4808 -0.4808 -0.4340 -0.4340 -0.3910 -0.3910 -0.2594 -0.2594 -0.2187 -0.2187 -0.1886 -0.1886 -0.1249 -0.1249 0.0331 0.0331 0.1081 0.1081 0.1415 0.1415 0.1609 0.1609 0.2147 0.2147 0.3261 0.3261 0.3596 0.3596 0.4743 0.4743 6.2992 6.2992 6.6362 6.6362 10.9874 10.9874 11.0318 11.0318 11.6556 11.6556 11.8687 11.8687 12.3283 12.3283 12.9970 12.9970 13.6427 13.6427 14.3007 14.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1734 ( 22008 PWs) bands (ev): -40.0126 -40.0126 -40.0115 -40.0115 -40.0050 -40.0050 -40.0039 -40.0039 -20.5088 -20.5088 -20.4530 -20.4530 -19.8920 -19.8920 -19.8283 -19.8283 -19.7128 -19.7128 -19.6709 -19.6709 -19.5522 -19.5522 -19.5233 -19.5233 -19.3183 -19.3183 -19.3162 -19.3162 -19.3069 -19.3069 -19.2807 -19.2807 -6.0249 -6.0249 -5.8901 -5.8901 -3.4018 -3.4018 -3.2715 -3.2715 -3.1978 -3.1978 -2.9555 -2.9555 -2.8569 -2.8569 -2.7683 -2.7683 -1.9715 -1.9715 -1.8676 -1.8676 -1.7345 -1.7345 -1.6394 -1.6394 -1.4186 -1.4186 -1.2886 -1.2886 -1.1641 -1.1641 -1.1548 -1.1548 -0.9382 -0.9382 -0.9157 -0.9157 -0.8490 -0.8490 -0.7689 -0.7689 -0.6286 -0.6286 -0.5657 -0.5657 -0.4416 -0.4416 -0.3202 -0.3202 -0.2376 -0.2376 -0.1846 -0.1846 -0.1489 -0.1489 -0.0910 -0.0910 -0.0050 -0.0050 0.0641 0.0641 0.1260 0.1260 0.1587 0.1587 0.2040 0.2040 0.2635 0.2635 0.3990 0.3990 0.5074 0.5074 6.3525 6.3525 6.6078 6.6078 11.0032 11.0032 11.0587 11.0587 11.6947 11.6947 12.1058 12.1058 12.2749 12.2749 12.7435 12.7435 13.5822 13.5822 13.9433 13.9433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 22018 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.4400 -20.4400 -20.4400 -20.4400 -19.8562 -19.8562 -19.8562 -19.8562 -19.7471 -19.7471 -19.7471 -19.7471 -19.5112 -19.5112 -19.5112 -19.5112 -19.3195 -19.3195 -19.3195 -19.3195 -19.3140 -19.3140 -19.3140 -19.3140 -5.9363 -5.9363 -5.9363 -5.9363 -3.2936 -3.2936 -3.2936 -3.2936 -3.2256 -3.2256 -3.2256 -3.2256 -2.8350 -2.8350 -2.8350 -2.8350 -1.9477 -1.9477 -1.9477 -1.9477 -1.8284 -1.8284 -1.8284 -1.8284 -1.1842 -1.1842 -1.1842 -1.1842 -1.1651 -1.1651 -1.1651 -1.1651 -0.8938 -0.8938 -0.8938 -0.8938 -0.7634 -0.7634 -0.7634 -0.7634 -0.4928 -0.4928 -0.4928 -0.4928 -0.4475 -0.4475 -0.4475 -0.4475 -0.1930 -0.1930 -0.1930 -0.1930 -0.0951 -0.0951 -0.0951 -0.0951 0.0888 0.0888 0.0888 0.0888 0.0994 0.0994 0.0994 0.0994 0.2908 0.2908 0.2908 0.2908 0.3660 0.3660 0.3660 0.3660 6.5503 6.5503 6.5503 6.5503 10.9374 10.9374 10.9374 10.9374 11.9764 11.9764 11.9764 11.9764 12.4156 12.4156 12.4156 12.4156 14.1677 14.1677 14.1677 14.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1734 ( 22024 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.4386 -20.4386 -20.4386 -20.4386 -19.8710 -19.8710 -19.8709 -19.8709 -19.7329 -19.7329 -19.7320 -19.7320 -19.5106 -19.5106 -19.5095 -19.5095 -19.3200 -19.3200 -19.3200 -19.3200 -19.3159 -19.3159 -19.3159 -19.3159 -5.9395 -5.9395 -5.9393 -5.9393 -3.3226 -3.3226 -3.3151 -3.3151 -3.2059 -3.2059 -3.1946 -3.1946 -2.8505 -2.8505 -2.8460 -2.8460 -1.9914 -1.9914 -1.9782 -1.9782 -1.6695 -1.6695 -1.6601 -1.6601 -1.3063 -1.3063 -1.2933 -1.2933 -1.1505 -1.1505 -1.1466 -1.1466 -0.8880 -0.8880 -0.8852 -0.8852 -0.7121 -0.7121 -0.7069 -0.7069 -0.5546 -0.5546 -0.5517 -0.5517 -0.4749 -0.4749 -0.4671 -0.4671 -0.1796 -0.1796 -0.1710 -0.1710 -0.0974 -0.0974 -0.0973 -0.0973 0.0353 0.0353 0.0503 0.0503 0.1262 0.1262 0.1324 0.1324 0.2672 0.2672 0.2741 0.2741 0.3852 0.3852 0.3908 0.3908 6.5639 6.5639 6.5649 6.5649 10.9545 10.9545 10.9660 10.9660 11.9317 11.9317 11.9720 11.9720 12.5230 12.5230 12.5804 12.5804 13.7488 13.7488 13.7690 13.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 21998 PWs) bands (ev): -40.0126 -40.0126 -40.0112 -40.0112 -40.0052 -40.0052 -40.0039 -40.0039 -20.4535 -20.4535 -20.3803 -20.3803 -19.8824 -19.8824 -19.8028 -19.8028 -19.6895 -19.6895 -19.6464 -19.6464 -19.6109 -19.6109 -19.5567 -19.5567 -19.3781 -19.3781 -19.3378 -19.3378 -19.3352 -19.3352 -19.3186 -19.3186 -6.0443 -6.0443 -5.9149 -5.9149 -3.3451 -3.3451 -3.2672 -3.2672 -3.2420 -3.2420 -2.9870 -2.9870 -2.8672 -2.8672 -2.5959 -2.5959 -2.0761 -2.0761 -2.0312 -2.0312 -1.8805 -1.8805 -1.8063 -1.8063 -1.3597 -1.3597 -1.2655 -1.2655 -1.2469 -1.2469 -0.9469 -0.9469 -0.8836 -0.8836 -0.8173 -0.8173 -0.7473 -0.7473 -0.6754 -0.6754 -0.5787 -0.5787 -0.4549 -0.4549 -0.3517 -0.3517 -0.2873 -0.2873 -0.2773 -0.2773 -0.2700 -0.2700 -0.1397 -0.1397 -0.1048 -0.1048 -0.0126 -0.0126 0.0664 0.0664 0.1048 0.1048 0.1524 0.1524 0.2572 0.2572 0.2703 0.2703 0.3291 0.3291 0.4049 0.4049 6.3737 6.3737 6.6255 6.6255 11.0513 11.0513 11.2226 11.2226 11.5815 11.5815 12.1908 12.1908 12.2885 12.2885 13.0102 13.0102 14.1988 14.1988 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1734 ( 22048 PWs) bands (ev): -40.0123 -40.0123 -40.0116 -40.0116 -40.0049 -40.0049 -40.0042 -40.0042 -20.4377 -20.4377 -20.3987 -20.3987 -19.8643 -19.8643 -19.8253 -19.8253 -19.6866 -19.6866 -19.6278 -19.6278 -19.6050 -19.6050 -19.5815 -19.5815 -19.3782 -19.3782 -19.3352 -19.3352 -19.3316 -19.3316 -19.3204 -19.3204 -6.0463 -6.0463 -5.9190 -5.9190 -3.3331 -3.3331 -3.2916 -3.2916 -3.1887 -3.1887 -3.0155 -3.0155 -2.9441 -2.9441 -2.6634 -2.6634 -2.0925 -2.0925 -1.8024 -1.8024 -1.7764 -1.7764 -1.6081 -1.6081 -1.4116 -1.4116 -1.3847 -1.3847 -1.2197 -1.2197 -1.0475 -1.0475 -0.9928 -0.9928 -0.8639 -0.8639 -0.7620 -0.7620 -0.7467 -0.7467 -0.5988 -0.5988 -0.4279 -0.4279 -0.3332 -0.3332 -0.3273 -0.3273 -0.2646 -0.2646 -0.2400 -0.2400 -0.0918 -0.0918 -0.0454 -0.0454 0.0073 0.0073 0.0604 0.0604 0.0888 0.0888 0.1389 0.1389 0.2183 0.2183 0.2578 0.2578 0.2923 0.2923 0.4636 0.4636 6.3969 6.3969 6.6253 6.6253 11.1188 11.1188 11.3197 11.3197 11.5081 11.5081 12.1696 12.1696 12.3929 12.3929 12.8558 12.8558 13.9199 13.9199 14.3572 14.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 22022 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.3826 -20.3826 -20.3826 -20.3826 -19.8348 -19.8348 -19.8348 -19.8348 -19.6864 -19.6864 -19.6864 -19.6864 -19.5673 -19.5673 -19.5673 -19.5673 -19.3959 -19.3959 -19.3959 -19.3959 -19.3362 -19.3362 -19.3362 -19.3362 -5.9939 -5.9939 -5.9939 -5.9939 -3.3255 -3.3255 -3.3255 -3.3255 -3.0669 -3.0669 -3.0669 -3.0669 -2.7621 -2.7621 -2.7621 -2.7621 -2.0508 -2.0508 -2.0508 -2.0508 -1.9471 -1.9471 -1.9471 -1.9471 -1.2473 -1.2473 -1.2473 -1.2473 -1.0336 -1.0336 -1.0336 -1.0336 -0.8536 -0.8536 -0.8536 -0.8536 -0.5940 -0.5940 -0.5940 -0.5940 -0.5423 -0.5423 -0.5423 -0.5423 -0.4817 -0.4817 -0.4817 -0.4817 -0.1687 -0.1687 -0.1687 -0.1687 -0.0620 -0.0620 -0.0620 -0.0620 0.0319 0.0319 0.0319 0.0319 0.0480 0.0480 0.0480 0.0480 0.2953 0.2953 0.2953 0.2953 0.3246 0.3246 0.3246 0.3246 6.5103 6.5103 6.5103 6.5103 11.1452 11.1452 11.1452 11.1452 11.9905 11.9905 11.9905 11.9905 12.6857 12.6857 12.6857 12.6857 14.4790 14.4790 14.4790 14.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1734 ( 22032 PWs) bands (ev): -40.0119 -40.0119 -40.0119 -40.0119 -40.0046 -40.0046 -40.0046 -40.0046 -20.3820 -20.3820 -20.3820 -20.3820 -19.8397 -19.8397 -19.8394 -19.8394 -19.6770 -19.6770 -19.6765 -19.6765 -19.5750 -19.5750 -19.5742 -19.5742 -19.3975 -19.3975 -19.3975 -19.3975 -19.3328 -19.3328 -19.3328 -19.3328 -5.9972 -5.9972 -5.9971 -5.9971 -3.3191 -3.3191 -3.3168 -3.3168 -3.0646 -3.0646 -3.0595 -3.0595 -2.8508 -2.8508 -2.8479 -2.8479 -1.9738 -1.9738 -1.9711 -1.9711 -1.7482 -1.7482 -1.7477 -1.7477 -1.3350 -1.3350 -1.3277 -1.3277 -1.1807 -1.1807 -1.1531 -1.1531 -0.8622 -0.8622 -0.8592 -0.8592 -0.6902 -0.6902 -0.6720 -0.6720 -0.5077 -0.5077 -0.5015 -0.5015 -0.4408 -0.4408 -0.4353 -0.4353 -0.1574 -0.1574 -0.1553 -0.1553 -0.0551 -0.0551 -0.0530 -0.0530 0.0238 0.0238 0.0303 0.0303 0.0616 0.0616 0.0677 0.0677 0.2509 0.2509 0.2630 0.2630 0.3466 0.3466 0.3581 0.3581 6.5211 6.5211 6.5218 6.5218 11.2188 11.2188 11.2352 11.2352 11.9116 11.9116 11.9158 11.9158 12.7178 12.7178 12.7410 12.7410 14.0608 14.0608 14.0934 14.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22048 PWs) bands (ev): -40.0118 -40.0118 -40.0118 -40.0118 -40.0046 -40.0046 -40.0046 -40.0046 -20.3501 -20.3501 -20.3501 -20.3501 -19.8234 -19.8234 -19.8234 -19.8234 -19.6615 -19.6615 -19.6615 -19.6615 -19.5696 -19.5696 -19.5696 -19.5696 -19.4584 -19.4584 -19.4584 -19.4584 -19.3481 -19.3481 -19.3481 -19.3481 -6.0204 -6.0204 -6.0204 -6.0204 -3.3384 -3.3384 -3.3384 -3.3384 -3.0688 -3.0688 -3.0688 -3.0688 -2.5447 -2.5447 -2.5447 -2.5447 -2.1515 -2.1515 -2.1515 -2.1515 -2.0987 -2.0987 -2.0987 -2.0987 -1.1239 -1.1239 -1.1239 -1.1239 -0.9901 -0.9901 -0.9901 -0.9901 -0.8572 -0.8572 -0.8572 -0.8572 -0.7568 -0.7568 -0.7568 -0.7568 -0.4325 -0.4325 -0.4325 -0.4325 -0.3248 -0.3248 -0.3248 -0.3248 -0.2806 -0.2806 -0.2806 -0.2806 -0.1646 -0.1646 -0.1646 -0.1646 0.0418 0.0418 0.0418 0.0418 0.1430 0.1430 0.1430 0.1430 0.2046 0.2046 0.2046 0.2046 0.3471 0.3471 0.3471 0.3471 6.4900 6.4900 6.4900 6.4900 11.2102 11.2102 11.2102 11.2102 12.1065 12.1065 12.1065 12.1065 12.8979 12.8979 12.8979 12.8979 14.1594 14.1594 14.1594 14.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1734 ( 22028 PWs) bands (ev): -40.0118 -40.0118 -40.0118 -40.0118 -40.0046 -40.0046 -40.0046 -40.0046 -20.3499 -20.3499 -20.3499 -20.3499 -19.8238 -19.8238 -19.8238 -19.8238 -19.6428 -19.6428 -19.6428 -19.6428 -19.5946 -19.5946 -19.5946 -19.5946 -19.4580 -19.4580 -19.4580 -19.4580 -19.3417 -19.3417 -19.3417 -19.3417 -6.0238 -6.0238 -6.0238 -6.0238 -3.3237 -3.3237 -3.3237 -3.3237 -3.1121 -3.1121 -3.1121 -3.1121 -2.6208 -2.6208 -2.6208 -2.6208 -2.1041 -2.1041 -2.1041 -2.1041 -1.8424 -1.8424 -1.8424 -1.8424 -1.2746 -1.2746 -1.2746 -1.2746 -0.9880 -0.9880 -0.9880 -0.9880 -0.9256 -0.9256 -0.9256 -0.9256 -0.8674 -0.8674 -0.8674 -0.8674 -0.3249 -0.3249 -0.3249 -0.3249 -0.3210 -0.3210 -0.3210 -0.3210 -0.2809 -0.2809 -0.2809 -0.2809 -0.1345 -0.1345 -0.1345 -0.1345 0.0353 0.0353 0.0353 0.0353 0.1480 0.1480 0.1480 0.1480 0.1957 0.1957 0.1957 0.1957 0.3397 0.3397 0.3397 0.3397 6.5001 6.5001 6.5001 6.5001 11.3069 11.3069 11.3069 11.3069 12.0287 12.0287 12.0287 12.0287 12.8707 12.8707 12.8707 12.8707 14.0135 14.0135 14.0135 14.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2800 ev ! total energy = -669.13964832 Ry Harris-Foulkes estimate = -669.13964832 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -302.87616806 Ry hartree contribution = 205.33313038 Ry xc contribution = -143.51921260 Ry ewald contribution = -428.07739803 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li2GeF6.save init_run : 5.70s CPU 5.85s WALL ( 1 calls) electrons : 147.01s CPU 151.97s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 5.53s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 129.57s CPU 134.37s WALL ( 9 calls) sum_band : 16.97s CPU 17.07s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.07s WALL ( 10 calls) newd : 0.32s CPU 0.34s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.60s WALL ( 380 calls) cegterg : 125.09s CPU 129.53s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.36s WALL ( 180 calls) addusdens : 0.31s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 83.98s CPU 84.62s WALL ( 633 calls) s_psi : 5.98s CPU 5.98s WALL ( 633 calls) g_psi : 0.32s CPU 0.34s WALL ( 433 calls) cdiaghg : 13.95s CPU 14.12s WALL ( 613 calls) cegterg:over : 9.02s CPU 8.98s WALL ( 433 calls) cegterg:upda : 8.06s CPU 8.09s WALL ( 433 calls) cegterg:last : 3.15s CPU 3.15s WALL ( 180 calls) cdiaghg:chol : 0.80s CPU 0.89s WALL ( 613 calls) cdiaghg:inve : 0.69s CPU 0.67s WALL ( 613 calls) cdiaghg:para : 1.12s CPU 1.17s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 69.12s CPU 69.76s WALL ( 633 calls) h_psi:vnl : 13.75s CPU 13.75s WALL ( 633 calls) add_vuspsi : 6.38s CPU 6.36s WALL ( 633 calls) General routines calbec : 9.97s CPU 9.94s WALL ( 813 calls) fft : 0.09s CPU 0.10s WALL ( 186 calls) fftw : 76.76s CPU 77.46s WALL ( 297664 calls) Parallel routines fft_scatter : 24.08s CPU 24.02s WALL ( 297850 calls) PWSCF : 2m40.49s CPU 2m48.06s WALL This run was terminated on: 18: 1:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=