Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:34 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 35 22 6 1749 870 136 Max 36 23 7 1756 882 143 Sum 1281 797 241 63073 31583 5007 bravais-lattice index = 14 lattice parameter (alat) = 7.1188 a.u. unit-cell volume = 661.5411 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.118787 celldm(2)= 1.000000 celldm(3)= 1.833745 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 1.833745 ) 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 0.545332 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1363330), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2726661), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1363330), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.2726661), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1363330), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.2726661), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1363330), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.2726661), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1363330), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.2726661), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1363330), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.2726661), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1363330), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.2726661), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1363330), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.2726661), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1363330), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.2726661), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1363330), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.2726661), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1363330), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1363330), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1363330), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1363330), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1363330), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.2726661), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1363330), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1363330), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1363330), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.2726661), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1363330), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1363330), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1363330), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.2726661), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1363330), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1363330), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.2726661), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1363330), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1363330), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1363330), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.2726661), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1363330), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1363330), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.2726661), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 Dense grid: 63073 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 31583 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 242, 58) NL pseudopotentials 0.30 Mb ( 121, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1754) G-vector shells 0.01 Mb ( 875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 242, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99180, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.8 secs total energy = -307.06511308 Ry Harris-Foulkes estimate = -307.44178485 Ry estimated scf accuracy < 0.52568923 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 19.9 secs total energy = -307.17833313 Ry Harris-Foulkes estimate = -307.46197384 Ry estimated scf accuracy < 0.58463601 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.5 total cpu time spent up to now is 26.2 secs total energy = -307.30419038 Ry Harris-Foulkes estimate = -307.30646662 Ry estimated scf accuracy < 0.00673359 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 5.6 total cpu time spent up to now is 36.7 secs total energy = -307.30771509 Ry Harris-Foulkes estimate = -307.30899516 Ry estimated scf accuracy < 0.00289549 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 3.3 total cpu time spent up to now is 43.6 secs total energy = -307.30824280 Ry Harris-Foulkes estimate = -307.30841652 Ry estimated scf accuracy < 0.00035719 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-07, avg # of iterations = 3.2 total cpu time spent up to now is 49.9 secs total energy = -307.30833246 Ry Harris-Foulkes estimate = -307.30833655 Ry estimated scf accuracy < 0.00001267 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.4 total cpu time spent up to now is 56.7 secs total energy = -307.30833632 Ry Harris-Foulkes estimate = -307.30833617 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 64.0 secs total energy = -307.30833650 Ry Harris-Foulkes estimate = -307.30833652 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 70.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3945 PWs) bands (ev): -32.3743 -32.3743 -32.3590 -32.3590 -14.9264 -14.9264 -13.8073 -13.8073 -13.2634 -13.2634 -13.0902 -13.0902 -11.8339 -11.8339 -11.8337 -11.8337 -11.7871 -11.7871 -11.5435 -11.5435 -2.4147 -2.4147 -1.5147 -1.5147 3.4233 3.4233 3.4362 3.4362 3.7919 3.7919 3.9764 3.9764 5.2080 5.2080 5.2519 5.2519 6.6439 6.6439 7.9435 7.9435 8.0242 8.0242 9.3597 9.3597 9.5518 9.5518 9.6243 9.6243 10.9107 10.9107 12.5685 12.5685 13.3619 13.3620 13.3732 13.3733 14.0663 14.0679 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 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 0.1363 ( 3913 PWs) bands (ev): -32.3734 -32.3734 -32.3598 -32.3598 -14.9242 -14.9242 -13.8073 -13.8073 -13.2740 -13.2740 -13.0840 -13.0840 -11.8578 -11.8578 -11.8303 -11.8303 -11.7905 -11.7905 -11.5147 -11.5147 -2.4705 -2.4705 -1.4364 -1.4364 3.4253 3.4253 3.4377 3.4377 3.6813 3.6813 3.9727 3.9727 5.1969 5.1969 5.2404 5.2404 6.8560 6.8560 7.9858 7.9858 8.0676 8.0676 9.0177 9.0177 9.5086 9.5086 9.5923 9.5923 11.0991 11.0991 12.2979 12.2979 13.4205 13.4205 13.5304 13.5304 13.7334 13.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2727 ( 3902 PWs) bands (ev): -32.3724 -32.3724 -32.3608 -32.3608 -14.9220 -14.9220 -13.8073 -13.8073 -13.2839 -13.2839 -13.0784 -13.0784 -11.8782 -11.8782 -11.8263 -11.8263 -11.7945 -11.7945 -11.4895 -11.4895 -2.5196 -2.5196 -1.3641 -1.3641 3.4272 3.4272 3.4393 3.4393 3.5759 3.5759 3.9689 3.9689 5.1860 5.1860 5.2290 5.2290 7.1224 7.1224 8.0300 8.0300 8.1129 8.1129 8.6310 8.6310 9.4737 9.4737 9.5580 9.5580 11.4459 11.4459 11.8731 11.8731 13.5539 13.5539 13.5885 13.5885 13.6922 13.6922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3950 PWs) bands (ev): -32.3708 -32.3708 -32.3570 -32.3570 -14.8941 -14.8941 -13.9157 -13.9157 -13.2731 -13.2731 -13.0576 -13.0576 -11.8582 -11.8582 -11.8242 -11.8242 -11.8096 -11.8096 -11.5214 -11.5214 -2.3016 -2.3016 -1.4349 -1.4349 3.4552 3.4552 3.5028 3.5028 3.7643 3.7643 3.9824 3.9824 5.0947 5.0947 5.1376 5.1376 6.8061 6.8061 7.5156 7.5156 7.9290 7.9290 8.9242 8.9242 9.2413 9.2413 9.4635 9.4635 11.5393 11.5393 12.8971 12.8971 13.4359 13.4359 13.6964 13.6964 13.7487 13.7487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1363 ( 3926 PWs) bands (ev): -32.3700 -32.3700 -32.3578 -32.3578 -14.8928 -14.8928 -13.9157 -13.9157 -13.2809 -13.2809 -13.0521 -13.0521 -11.8749 -11.8749 -11.8218 -11.8218 -11.8099 -11.8099 -11.5040 -11.5040 -2.3438 -2.3438 -1.3751 -1.3751 3.4255 3.4255 3.5030 3.5030 3.7366 3.7366 3.9794 3.9794 5.0857 5.0857 5.1293 5.1293 6.8914 6.8914 7.4910 7.4910 7.9783 7.9783 8.8693 8.8693 9.2113 9.2113 9.3463 9.3463 11.7084 11.7084 12.6978 12.6978 13.4900 13.4900 13.5648 13.5648 13.9249 13.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2727 ( 3946 PWs) bands (ev): -32.3691 -32.3691 -32.3587 -32.3587 -14.8914 -14.8914 -13.9157 -13.9157 -13.2884 -13.2884 -13.0470 -13.0470 -11.8894 -11.8894 -11.8185 -11.8185 -11.8119 -11.8119 -11.4878 -11.4878 -2.3817 -2.3817 -1.3191 -1.3191 3.3876 3.3876 3.5035 3.5035 3.7173 3.7173 3.9754 3.9754 5.0762 5.0762 5.1210 5.1210 7.1491 7.1491 7.2513 7.2513 8.0301 8.0301 8.9473 8.9473 9.1312 9.1312 9.1989 9.1989 12.0082 12.0082 12.3721 12.3721 13.3870 13.3870 13.6649 13.6649 13.9962 13.9962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3944 PWs) bands (ev): -32.3625 -32.3625 -32.3530 -32.3530 -14.8000 -14.8000 -14.1636 -14.1636 -13.2513 -13.2513 -13.0473 -13.0473 -11.9036 -11.9036 -11.8319 -11.8319 -11.7813 -11.7813 -11.5272 -11.5272 -1.9963 -1.9963 -1.2970 -1.2970 3.5005 3.5005 3.7071 3.7071 3.7849 3.7849 3.9423 3.9423 4.7976 4.7976 4.8490 4.8490 6.9107 6.9107 7.1121 7.1121 7.8319 7.8319 7.9679 7.9679 8.6200 8.6200 9.3383 9.3383 12.9090 12.9090 13.1292 13.1292 13.5624 13.5624 13.7995 13.7995 13.9935 13.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1363 ( 3937 PWs) bands (ev): -32.3620 -32.3620 -32.3535 -32.3535 -14.8005 -14.8005 -14.1646 -14.1646 -13.2536 -13.2536 -13.0418 -13.0418 -11.9016 -11.9016 -11.8263 -11.8263 -11.7924 -11.7924 -11.5251 -11.5251 -2.0101 -2.0101 -1.2724 -1.2724 3.4787 3.4787 3.7062 3.7062 3.8293 3.8293 3.9491 3.9491 4.7837 4.7837 4.8266 4.8266 6.6277 6.6277 7.1339 7.1339 7.8878 7.8878 8.1520 8.1520 8.6068 8.6068 9.3507 9.3507 12.9799 12.9799 13.1693 13.1693 13.5345 13.5345 13.6585 13.6585 14.1258 14.1259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2727 ( 3946 PWs) bands (ev): -32.3614 -32.3614 -32.3541 -32.3541 -14.8011 -14.8011 -14.1656 -14.1656 -13.2556 -13.2556 -13.0365 -13.0365 -11.8980 -11.8980 -11.8256 -11.8256 -11.7999 -11.7999 -11.5233 -11.5233 -2.0231 -2.0231 -1.2483 -1.2483 3.4524 3.4524 3.7050 3.7050 3.8900 3.8900 3.9492 3.9492 4.7654 4.7654 4.8039 4.8039 6.4613 6.4613 7.0550 7.0550 7.9490 7.9490 8.3361 8.3361 8.5893 8.5893 9.3449 9.3449 13.0607 13.0607 13.1568 13.1568 13.3662 13.3662 13.8067 13.8067 14.2354 14.2358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3930 PWs) bands (ev): -32.3545 -32.3545 -32.3511 -32.3511 -14.6459 -14.6459 -14.4290 -14.4290 -13.1858 -13.1858 -13.1021 -13.1021 -11.9018 -11.9018 -11.8675 -11.8675 -11.6980 -11.6980 -11.5973 -11.5973 -1.6083 -1.6083 -1.3249 -1.3249 3.5672 3.5672 3.7684 3.7684 4.0186 4.0186 4.0537 4.0537 4.4060 4.4060 4.4625 4.4625 6.6381 6.6381 6.7939 6.7939 7.8568 7.8568 8.1161 8.1161 8.1833 8.1833 8.8546 8.8546 13.2500 13.2500 13.4503 13.4503 13.9447 13.9447 14.0671 14.0671 14.3213 14.3214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1363 ( 3934 PWs) bands (ev): -32.3543 -32.3543 -32.3513 -32.3513 -14.6479 -14.6479 -14.4310 -14.4310 -13.1829 -13.1829 -13.0968 -13.0968 -11.8926 -11.8926 -11.8580 -11.8580 -11.7126 -11.7126 -11.6066 -11.6066 -1.6033 -1.6033 -1.3163 -1.3163 3.6107 3.6107 3.8012 3.8012 4.0086 4.0086 4.0359 4.0359 4.3825 4.3825 4.4183 4.4183 6.4478 6.4478 6.6898 6.6898 7.8990 7.8990 8.1287 8.1287 8.3731 8.3731 8.9573 8.9573 13.3637 13.3637 13.5620 13.5620 13.8637 13.8637 14.1091 14.1091 14.2164 14.2165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2727 ( 3940 PWs) bands (ev): -32.3541 -32.3541 -32.3515 -32.3515 -14.6499 -14.6499 -14.4331 -14.4331 -13.1799 -13.1799 -13.0916 -13.0916 -11.8811 -11.8811 -11.8484 -11.8484 -11.7287 -11.7287 -11.6168 -11.6168 -1.5982 -1.5982 -1.3076 -1.3076 3.6550 3.6550 3.8409 3.8409 4.0038 4.0038 4.0281 4.0281 4.3097 4.3097 4.3997 4.3997 6.2896 6.2896 6.5988 6.5988 7.9444 7.9444 8.1386 8.1386 8.5298 8.5298 9.0438 9.0438 13.4979 13.4979 13.7074 13.7074 13.7651 13.7651 14.1517 14.1517 14.1716 14.1716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3945 PWs) bands (ev): -32.3674 -32.3674 -32.3550 -32.3550 -14.8655 -14.8655 -14.0000 -14.0000 -13.2890 -13.2890 -13.0343 -13.0343 -11.8794 -11.8794 -11.8397 -11.8397 -11.8063 -11.8063 -11.5035 -11.5035 -2.2045 -2.2045 -1.3791 -1.3791 3.3239 3.3239 3.7328 3.7328 3.7610 3.7610 4.0008 4.0008 4.7715 4.7715 5.2707 5.2707 6.9102 6.9102 7.3679 7.3679 7.7010 7.7010 8.3375 8.3375 9.2027 9.2027 9.4313 9.4313 11.9943 11.9943 13.3328 13.3328 13.4585 13.4585 13.5316 13.5316 13.9117 13.9119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1363 ( 3940 PWs) bands (ev): -32.3667 -32.3667 -32.3557 -32.3557 -14.8648 -14.8648 -13.9997 -13.9997 -13.2954 -13.2954 -13.0294 -13.0294 -11.8927 -11.8927 -11.8402 -11.8402 -11.8006 -11.8006 -11.4935 -11.4935 -2.2343 -2.2343 -1.3348 -1.3348 3.2885 3.2885 3.7339 3.7339 3.7645 3.7645 3.9975 3.9975 4.7650 4.7650 5.2561 5.2561 6.9631 6.9631 7.4374 7.4374 7.5281 7.5281 8.4814 8.4814 9.1008 9.1008 9.3262 9.3262 12.1858 12.1858 13.1497 13.1497 13.4807 13.4807 13.7246 13.7246 14.0301 14.0303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2727 ( 3936 PWs) bands (ev): -32.3659 -32.3659 -32.3565 -32.3565 -14.8641 -14.8641 -13.9993 -13.9993 -13.3015 -13.3015 -13.0248 -13.0248 -11.9041 -11.9041 -11.8411 -11.8411 -11.7963 -11.7963 -11.4839 -11.4839 -2.2617 -2.2617 -1.2925 -1.2925 3.2486 3.2486 3.7400 3.7400 3.7684 3.7684 3.9940 3.9940 4.7580 4.7580 5.2418 5.2418 7.1329 7.1329 7.2423 7.2423 7.5268 7.5268 8.6121 8.6121 8.9943 8.9943 9.2301 9.2301 12.5137 12.5137 12.8286 12.8286 13.4088 13.4088 13.8540 13.8540 14.2022 14.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3954 PWs) bands (ev): -32.3594 -32.3594 -32.3508 -32.3508 -14.7820 -14.7820 -14.2086 -14.2086 -13.2787 -13.2787 -13.0301 -13.0301 -11.9226 -11.9226 -11.8522 -11.8522 -11.7772 -11.7772 -11.5087 -11.5087 -1.9430 -1.9430 -1.2952 -1.2952 3.3287 3.3287 3.6866 3.6866 3.9842 3.9842 4.1339 4.1339 4.3515 4.3515 5.1945 5.1945 6.8364 6.8364 6.8789 6.8789 7.7182 7.7182 7.8985 7.8985 8.7448 8.7448 9.1527 9.1527 13.0719 13.0719 13.3594 13.3594 13.7332 13.7332 14.0151 14.0151 14.1665 14.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1363 ( 3949 PWs) bands (ev): -32.3589 -32.3589 -32.3513 -32.3513 -14.7827 -14.7827 -14.2088 -14.2088 -13.2811 -13.2811 -13.0255 -13.0255 -11.9215 -11.9215 -11.8558 -11.8558 -11.7752 -11.7752 -11.5095 -11.5095 -1.9476 -1.9476 -1.2779 -1.2779 3.2750 3.2750 3.7399 3.7399 3.9888 3.9888 4.1381 4.1381 4.3237 4.3237 5.1806 5.1806 6.7258 6.7258 6.9163 6.9163 7.5827 7.5827 8.1484 8.1484 8.6555 8.6555 9.1327 9.1327 13.2118 13.2118 13.5026 13.5026 13.8462 13.8462 13.9618 13.9618 14.2271 14.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2727 ( 3958 PWs) bands (ev): -32.3584 -32.3584 -32.3518 -32.3518 -14.7835 -14.7835 -14.2090 -14.2090 -13.2834 -13.2834 -13.0210 -13.0210 -11.9197 -11.9197 -11.8607 -11.8607 -11.7725 -11.7725 -11.5103 -11.5103 -1.9520 -1.9520 -1.2606 -1.2606 3.2226 3.2226 3.8021 3.8021 3.9910 3.9910 4.1439 4.1439 4.2884 4.2884 5.1667 5.1667 6.6155 6.6155 6.9403 6.9403 7.5786 7.5786 8.2825 8.2825 8.5753 8.5753 9.1007 9.1007 13.4329 13.4329 13.5108 13.5108 13.8432 13.8432 14.0277 14.0277 14.2762 14.2763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3941 PWs) bands (ev): -32.3517 -32.3517 -32.3487 -32.3487 -14.6463 -14.6463 -14.4421 -14.4421 -13.2311 -13.2311 -13.0708 -13.0708 -11.9312 -11.9312 -11.8658 -11.8658 -11.7286 -11.7286 -11.5576 -11.5576 -1.6095 -1.6095 -1.3535 -1.3535 3.5090 3.5090 3.7493 3.7493 3.7958 3.7958 3.9904 3.9904 4.5470 4.5470 4.9292 4.9292 6.4963 6.4963 6.5194 6.5194 7.8933 7.8933 8.2028 8.2028 8.2880 8.2880 8.7404 8.7404 13.3104 13.3104 13.4183 13.4183 14.0120 14.0120 14.2122 14.2122 14.3595 14.3595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1363 ( 3952 PWs) bands (ev): -32.3516 -32.3516 -32.3488 -32.3488 -14.6479 -14.6479 -14.4434 -14.4434 -13.2296 -13.2296 -13.0665 -13.0665 -11.9239 -11.9239 -11.8622 -11.8622 -11.7354 -11.7354 -11.5655 -11.5655 -1.5992 -1.5992 -1.3444 -1.3444 3.4459 3.4459 3.7432 3.7432 3.8421 3.8421 3.9703 3.9703 4.5429 4.5429 4.9181 4.9181 6.4249 6.4249 6.5390 6.5390 7.8294 7.8294 8.1724 8.1724 8.3853 8.3853 8.7958 8.7958 13.4609 13.4609 13.5503 13.5503 13.9910 13.9910 14.0922 14.0922 14.4702 14.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2727 ( 3958 PWs) bands (ev): -32.3514 -32.3514 -32.3490 -32.3490 -14.6495 -14.6495 -14.4447 -14.4447 -13.2280 -13.2280 -13.0622 -13.0622 -11.9158 -11.9158 -11.8590 -11.8590 -11.7422 -11.7422 -11.5739 -11.5739 -1.5889 -1.5889 -1.3352 -1.3352 3.3877 3.3877 3.7553 3.7553 3.8649 3.8649 3.9513 3.9513 4.5389 4.5389 4.9067 4.9067 6.3578 6.3578 6.5572 6.5572 7.7981 7.7981 8.1246 8.1246 8.4781 8.4781 8.8348 8.8348 13.6718 13.6718 13.7473 13.7473 13.8488 13.8488 13.9885 13.9885 14.6614 14.6617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3965 PWs) bands (ev): -32.3521 -32.3521 -32.3461 -32.3461 -14.7291 -14.7291 -14.3340 -14.3340 -13.2910 -13.2910 -13.0302 -13.0302 -11.9457 -11.9457 -11.8960 -11.8960 -11.7433 -11.7433 -11.5113 -11.5113 -1.7989 -1.7989 -1.3229 -1.3229 3.1797 3.1797 3.8221 3.8221 3.8851 3.8851 4.0642 4.0642 4.5730 4.5730 5.3626 5.3626 6.3828 6.3828 6.5917 6.5917 7.6873 7.6873 8.0751 8.0751 8.6539 8.6539 8.7556 8.7556 13.3597 13.3597 13.6239 13.6239 14.0507 14.0507 14.4267 14.4267 14.5534 14.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1363 ( 3960 PWs) bands (ev): -32.3518 -32.3518 -32.3465 -32.3465 -14.7301 -14.7301 -14.3334 -14.3334 -13.2931 -13.2931 -13.0271 -13.0271 -11.9436 -11.9436 -11.9016 -11.9016 -11.7371 -11.7371 -11.5150 -11.5150 -1.7862 -1.7862 -1.3149 -1.3149 3.1005 3.1005 3.8096 3.8096 3.8958 3.8958 4.0634 4.0634 4.5806 4.5806 5.3415 5.3415 6.5037 6.5037 6.6453 6.6453 7.4694 7.4694 8.1830 8.1830 8.5740 8.5740 8.7308 8.7308 13.5706 13.5706 13.8187 13.8187 14.1876 14.1876 14.2959 14.2959 14.7162 14.7162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2727 ( 3956 PWs) bands (ev): -32.3514 -32.3514 -32.3469 -32.3469 -14.7311 -14.7311 -14.3328 -14.3328 -13.2952 -13.2952 -13.0239 -13.0239 -11.9416 -11.9416 -11.9065 -11.9065 -11.7314 -11.7314 -11.5188 -11.5188 -1.7734 -1.7734 -1.3069 -1.3069 3.0260 3.0260 3.7946 3.7946 3.9067 3.9067 4.0627 4.0627 4.5883 4.5883 5.3210 5.3210 6.6467 6.6467 6.7020 6.7020 7.2803 7.2803 8.2427 8.2427 8.4913 8.4913 8.7016 8.7016 13.7886 13.7886 14.0960 14.0960 14.1695 14.1695 14.3944 14.3944 14.5335 14.5335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3954 PWs) bands (ev): -32.3454 -32.3454 -32.3433 -32.3433 -14.6420 -14.6420 -14.4881 -14.4881 -13.2577 -13.2577 -13.0661 -13.0661 -11.9499 -11.9499 -11.9119 -11.9119 -11.7102 -11.7102 -11.5503 -11.5503 -1.6072 -1.6072 -1.4294 -1.4294 3.2456 3.2456 3.5024 3.5024 3.9459 3.9459 4.0475 4.0475 5.0001 5.0001 5.2933 5.2933 6.1508 6.1508 6.2869 6.2869 7.9461 7.9461 8.2420 8.2420 8.3533 8.3533 8.4330 8.4330 13.4177 13.4177 13.7751 13.7751 14.3208 14.3208 14.3958 14.3958 14.7431 14.7433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1363 ( 3960 PWs) bands (ev): -32.3453 -32.3453 -32.3434 -32.3434 -14.6427 -14.6427 -14.4880 -14.4880 -13.2587 -13.2587 -13.0641 -13.0641 -11.9457 -11.9457 -11.9170 -11.9170 -11.7060 -11.7060 -11.5546 -11.5546 -1.5879 -1.5879 -1.4174 -1.4174 3.1520 3.1520 3.4271 3.4271 3.9757 3.9757 4.0559 4.0559 5.0043 5.0043 5.2833 5.2833 6.2564 6.2564 6.3277 6.3277 7.8577 7.8577 8.2582 8.2582 8.3043 8.3043 8.4399 8.4399 13.6005 13.6005 13.9278 13.9278 14.2856 14.2856 14.4302 14.4302 14.9267 14.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2727 ( 3958 PWs) bands (ev): -32.3451 -32.3451 -32.3435 -32.3435 -14.6434 -14.6434 -14.4879 -14.4879 -13.2596 -13.2596 -13.0622 -13.0622 -11.9417 -11.9417 -11.9216 -11.9216 -11.7020 -11.7020 -11.5590 -11.5590 -1.5680 -1.5680 -1.4055 -1.4055 3.0654 3.0654 3.3571 3.3571 3.9987 3.9987 4.0625 4.0625 5.0086 5.0086 5.2732 5.2732 6.3561 6.3561 6.3811 6.3811 7.7593 7.7593 8.2116 8.2116 8.3161 8.3161 8.4499 8.4499 13.8386 13.8386 14.0693 14.0693 14.2195 14.2195 14.3951 14.3951 15.1908 15.1918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3970 PWs) bands (ev): -32.3400 -32.3400 -32.3392 -32.3392 -14.6194 -14.6194 -14.5551 -14.5551 -13.2213 -13.2213 -13.1112 -13.1112 -11.9483 -11.9483 -11.9354 -11.9354 -11.6744 -11.6744 -11.5925 -11.5925 -1.5829 -1.5829 -1.5193 -1.5193 3.1639 3.1639 3.2596 3.2596 4.0877 4.0877 4.1209 4.1209 5.3344 5.3344 5.4510 5.4510 6.0499 6.0499 6.1530 6.1530 7.9315 7.9315 8.0340 8.0340 8.2756 8.2756 8.3520 8.3520 13.9039 13.9039 14.3217 14.3217 14.5245 14.5245 14.6068 14.6068 15.1656 15.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1363 ( 3975 PWs) bands (ev): -32.3399 -32.3399 -32.3392 -32.3392 -14.6192 -14.6192 -14.5543 -14.5543 -13.2232 -13.2232 -13.1116 -13.1116 -11.9487 -11.9487 -11.9407 -11.9407 -11.6683 -11.6683 -11.5921 -11.5921 -1.5608 -1.5608 -1.5016 -1.5016 3.0714 3.0714 3.1793 3.1793 4.0943 4.0943 4.1223 4.1223 5.3392 5.3392 5.4435 5.4435 6.1066 6.1066 6.1625 6.1625 7.9943 7.9943 8.0931 8.0931 8.2476 8.2476 8.3275 8.3275 14.0102 14.0102 14.3786 14.3786 14.6103 14.6103 14.7131 14.7131 15.3282 15.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2727 ( 3972 PWs) bands (ev): -32.3399 -32.3399 -32.3393 -32.3393 -14.6189 -14.6189 -14.5536 -14.5536 -13.2252 -13.2252 -13.1119 -13.1119 -11.9508 -11.9508 -11.9439 -11.9439 -11.6624 -11.6624 -11.5917 -11.5917 -1.5379 -1.5379 -1.4839 -1.4839 2.9832 2.9832 3.1009 3.1009 4.1000 4.1000 4.1238 4.1238 5.3448 5.3448 5.4353 5.4353 6.1576 6.1576 6.1741 6.1741 8.0392 8.0392 8.1577 8.1577 8.2252 8.2252 8.3075 8.3075 14.1280 14.1280 14.4352 14.4352 14.6297 14.6297 14.8878 14.8878 15.4367 15.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1363 ( 3926 PWs) bands (ev): -32.3700 -32.3700 -32.3578 -32.3578 -14.8928 -14.8928 -13.9157 -13.9157 -13.2809 -13.2809 -13.0521 -13.0521 -11.8749 -11.8749 -11.8218 -11.8218 -11.8099 -11.8099 -11.5040 -11.5040 -2.3438 -2.3438 -1.3751 -1.3751 3.4255 3.4255 3.5030 3.5030 3.7366 3.7366 3.9794 3.9794 5.0857 5.0857 5.1293 5.1293 6.8914 6.8914 7.4910 7.4910 7.9783 7.9783 8.8693 8.8693 9.2113 9.2113 9.3463 9.3463 11.7084 11.7084 12.6978 12.6978 13.4900 13.4900 13.5648 13.5648 13.9249 13.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.1363 ( 3937 PWs) bands (ev): -32.3620 -32.3620 -32.3535 -32.3535 -14.8005 -14.8005 -14.1646 -14.1646 -13.2536 -13.2536 -13.0418 -13.0418 -11.9016 -11.9016 -11.8263 -11.8263 -11.7924 -11.7924 -11.5251 -11.5251 -2.0101 -2.0101 -1.2724 -1.2724 3.4787 3.4787 3.7062 3.7062 3.8293 3.8293 3.9491 3.9491 4.7837 4.7837 4.8266 4.8266 6.6277 6.6277 7.1339 7.1339 7.8878 7.8878 8.1520 8.1520 8.6068 8.6068 9.3507 9.3507 12.9799 12.9799 13.1693 13.1693 13.5345 13.5345 13.6585 13.6585 14.1259 14.1259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1363 ( 3934 PWs) bands (ev): -32.3543 -32.3543 -32.3513 -32.3513 -14.6479 -14.6479 -14.4310 -14.4310 -13.1829 -13.1829 -13.0968 -13.0968 -11.8926 -11.8926 -11.8580 -11.8580 -11.7126 -11.7126 -11.6066 -11.6066 -1.6033 -1.6033 -1.3163 -1.3163 3.6107 3.6107 3.8012 3.8012 4.0086 4.0086 4.0359 4.0359 4.3825 4.3825 4.4183 4.4183 6.4478 6.4478 6.6898 6.6898 7.8990 7.8990 8.1287 8.1287 8.3731 8.3731 8.9573 8.9573 13.3637 13.3637 13.5620 13.5620 13.8637 13.8638 14.1089 14.1091 14.2165 14.2166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.0000 ( 3945 PWs) bands (ev): -32.3674 -32.3674 -32.3550 -32.3550 -14.8655 -14.8655 -14.0000 -14.0000 -13.2890 -13.2890 -13.0343 -13.0343 -11.8794 -11.8794 -11.8397 -11.8397 -11.8063 -11.8063 -11.5035 -11.5035 -2.2045 -2.2045 -1.3791 -1.3791 3.3239 3.3239 3.7328 3.7328 3.7610 3.7610 4.0008 4.0008 4.7715 4.7715 5.2707 5.2707 6.9102 6.9102 7.3679 7.3679 7.7010 7.7010 8.3375 8.3375 9.2027 9.2027 9.4313 9.4313 11.9943 11.9943 13.3328 13.3328 13.4585 13.4585 13.5316 13.5316 13.9117 13.9117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1363 ( 3940 PWs) bands (ev): -32.3667 -32.3667 -32.3557 -32.3557 -14.8648 -14.8648 -13.9997 -13.9997 -13.2954 -13.2954 -13.0294 -13.0294 -11.8927 -11.8927 -11.8402 -11.8402 -11.8006 -11.8006 -11.4935 -11.4935 -2.2343 -2.2343 -1.3348 -1.3348 3.2885 3.2885 3.7339 3.7339 3.7645 3.7645 3.9975 3.9975 4.7650 4.7650 5.2561 5.2561 6.9631 6.9631 7.4374 7.4374 7.5281 7.5281 8.4814 8.4814 9.1008 9.1008 9.3262 9.3262 12.1858 12.1858 13.1497 13.1497 13.4807 13.4807 13.7246 13.7246 14.0301 14.0301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1363 ( 3940 PWs) bands (ev): -32.3667 -32.3667 -32.3557 -32.3557 -14.8648 -14.8648 -13.9997 -13.9997 -13.2954 -13.2954 -13.0294 -13.0294 -11.8927 -11.8927 -11.8402 -11.8402 -11.8006 -11.8006 -11.4935 -11.4935 -2.2343 -2.2343 -1.3348 -1.3348 3.2885 3.2885 3.7339 3.7339 3.7645 3.7645 3.9975 3.9975 4.7650 4.7650 5.2561 5.2561 6.9631 6.9631 7.4374 7.4374 7.5281 7.5281 8.4814 8.4814 9.1008 9.1008 9.3262 9.3262 12.1858 12.1858 13.1497 13.1497 13.4807 13.4807 13.7246 13.7246 14.0301 14.0301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.2727 ( 3936 PWs) bands (ev): -32.3659 -32.3659 -32.3565 -32.3565 -14.8641 -14.8641 -13.9993 -13.9993 -13.3015 -13.3015 -13.0248 -13.0248 -11.9041 -11.9041 -11.8411 -11.8411 -11.7963 -11.7963 -11.4839 -11.4839 -2.2617 -2.2617 -1.2925 -1.2925 3.2486 3.2486 3.7400 3.7400 3.7684 3.7684 3.9940 3.9940 4.7580 4.7580 5.2418 5.2418 7.1329 7.1329 7.2423 7.2423 7.5268 7.5268 8.6121 8.6121 8.9943 8.9943 9.2301 9.2301 12.5137 12.5137 12.8286 12.8286 13.4088 13.4088 13.8540 13.8540 14.2022 14.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 3954 PWs) bands (ev): -32.3594 -32.3594 -32.3508 -32.3508 -14.7820 -14.7820 -14.2086 -14.2086 -13.2787 -13.2787 -13.0301 -13.0301 -11.9226 -11.9226 -11.8522 -11.8522 -11.7772 -11.7772 -11.5087 -11.5087 -1.9430 -1.9430 -1.2952 -1.2952 3.3287 3.3287 3.6866 3.6866 3.9842 3.9842 4.1339 4.1339 4.3515 4.3515 5.1945 5.1945 6.8364 6.8364 6.8789 6.8789 7.7182 7.7182 7.8985 7.8985 8.7448 8.7448 9.1527 9.1527 13.0719 13.0719 13.3594 13.3594 13.7332 13.7332 14.0151 14.0151 14.1665 14.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1363 ( 3949 PWs) bands (ev): -32.3589 -32.3589 -32.3513 -32.3513 -14.7827 -14.7827 -14.2088 -14.2088 -13.2811 -13.2811 -13.0255 -13.0255 -11.9215 -11.9215 -11.8558 -11.8558 -11.7752 -11.7752 -11.5095 -11.5095 -1.9476 -1.9476 -1.2779 -1.2779 3.2750 3.2750 3.7399 3.7399 3.9888 3.9888 4.1381 4.1381 4.3237 4.3237 5.1806 5.1806 6.7258 6.7258 6.9163 6.9163 7.5827 7.5827 8.1484 8.1484 8.6555 8.6555 9.1327 9.1327 13.2118 13.2118 13.5026 13.5026 13.8462 13.8462 13.9618 13.9618 14.2271 14.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1363 ( 3949 PWs) bands (ev): -32.3589 -32.3589 -32.3513 -32.3513 -14.7827 -14.7827 -14.2088 -14.2088 -13.2811 -13.2811 -13.0255 -13.0255 -11.9215 -11.9215 -11.8558 -11.8558 -11.7752 -11.7752 -11.5095 -11.5095 -1.9476 -1.9476 -1.2779 -1.2779 3.2750 3.2750 3.7399 3.7399 3.9888 3.9888 4.1381 4.1381 4.3237 4.3237 5.1806 5.1806 6.7258 6.7258 6.9163 6.9163 7.5827 7.5827 8.1484 8.1484 8.6555 8.6555 9.1327 9.1327 13.2118 13.2118 13.5026 13.5026 13.8462 13.8462 13.9618 13.9618 14.2271 14.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1363 ( 3949 PWs) bands (ev): -32.3589 -32.3589 -32.3513 -32.3513 -14.7827 -14.7827 -14.2088 -14.2088 -13.2811 -13.2811 -13.0255 -13.0255 -11.9215 -11.9215 -11.8558 -11.8558 -11.7752 -11.7752 -11.5095 -11.5095 -1.9476 -1.9476 -1.2779 -1.2779 3.2750 3.2750 3.7399 3.7399 3.9888 3.9888 4.1381 4.1381 4.3237 4.3237 5.1806 5.1806 6.7258 6.7258 6.9163 6.9163 7.5827 7.5827 8.1484 8.1484 8.6555 8.6555 9.1327 9.1327 13.2118 13.2118 13.5026 13.5026 13.8462 13.8462 13.9618 13.9618 14.2271 14.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.2727 ( 3958 PWs) bands (ev): -32.3584 -32.3584 -32.3518 -32.3518 -14.7835 -14.7835 -14.2090 -14.2090 -13.2834 -13.2834 -13.0210 -13.0210 -11.9197 -11.9197 -11.8607 -11.8607 -11.7725 -11.7725 -11.5103 -11.5103 -1.9520 -1.9520 -1.2606 -1.2606 3.2226 3.2226 3.8021 3.8021 3.9910 3.9910 4.1439 4.1439 4.2884 4.2884 5.1667 5.1667 6.6155 6.6155 6.9403 6.9403 7.5786 7.5786 8.2825 8.2825 8.5753 8.5753 9.1007 9.1007 13.4329 13.4329 13.5108 13.5108 13.8432 13.8432 14.0277 14.0277 14.2763 14.2764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 3941 PWs) bands (ev): -32.3517 -32.3517 -32.3487 -32.3487 -14.6463 -14.6463 -14.4421 -14.4421 -13.2311 -13.2311 -13.0708 -13.0708 -11.9312 -11.9312 -11.8658 -11.8658 -11.7286 -11.7286 -11.5576 -11.5576 -1.6095 -1.6095 -1.3535 -1.3535 3.5090 3.5090 3.7493 3.7493 3.7958 3.7958 3.9904 3.9904 4.5470 4.5470 4.9292 4.9292 6.4963 6.4963 6.5194 6.5194 7.8933 7.8933 8.2028 8.2028 8.2880 8.2880 8.7404 8.7404 13.3104 13.3104 13.4183 13.4183 14.0120 14.0120 14.2122 14.2122 14.3595 14.3595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1363 ( 3952 PWs) bands (ev): -32.3516 -32.3516 -32.3488 -32.3488 -14.6479 -14.6479 -14.4434 -14.4434 -13.2296 -13.2296 -13.0665 -13.0665 -11.9239 -11.9239 -11.8622 -11.8622 -11.7354 -11.7354 -11.5655 -11.5655 -1.5992 -1.5992 -1.3444 -1.3444 3.4459 3.4459 3.7432 3.7432 3.8421 3.8421 3.9703 3.9703 4.5429 4.5429 4.9181 4.9181 6.4249 6.4249 6.5390 6.5390 7.8294 7.8294 8.1724 8.1724 8.3853 8.3853 8.7958 8.7958 13.4609 13.4609 13.5503 13.5503 13.9910 13.9910 14.0922 14.0922 14.4702 14.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1363 ( 3952 PWs) bands (ev): -32.3516 -32.3516 -32.3488 -32.3488 -14.6479 -14.6479 -14.4434 -14.4434 -13.2296 -13.2296 -13.0665 -13.0665 -11.9239 -11.9239 -11.8622 -11.8622 -11.7354 -11.7354 -11.5655 -11.5655 -1.5992 -1.5992 -1.3444 -1.3444 3.4459 3.4459 3.7432 3.7432 3.8421 3.8421 3.9703 3.9703 4.5429 4.5429 4.9181 4.9181 6.4249 6.4249 6.5390 6.5390 7.8294 7.8294 8.1724 8.1724 8.3853 8.3853 8.7958 8.7958 13.4609 13.4609 13.5503 13.5503 13.9910 13.9910 14.0922 14.0922 14.4702 14.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1363 ( 3952 PWs) bands (ev): -32.3516 -32.3516 -32.3488 -32.3488 -14.6479 -14.6479 -14.4434 -14.4434 -13.2296 -13.2296 -13.0665 -13.0665 -11.9239 -11.9239 -11.8622 -11.8622 -11.7354 -11.7354 -11.5655 -11.5655 -1.5992 -1.5992 -1.3444 -1.3444 3.4459 3.4459 3.7432 3.7432 3.8421 3.8421 3.9703 3.9703 4.5429 4.5429 4.9181 4.9181 6.4249 6.4249 6.5390 6.5390 7.8294 7.8294 8.1724 8.1724 8.3853 8.3853 8.7958 8.7958 13.4609 13.4609 13.5503 13.5503 13.9910 13.9910 14.0922 14.0922 14.4702 14.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.2727 ( 3958 PWs) bands (ev): -32.3514 -32.3514 -32.3490 -32.3490 -14.6495 -14.6495 -14.4447 -14.4447 -13.2280 -13.2280 -13.0622 -13.0622 -11.9158 -11.9158 -11.8590 -11.8590 -11.7422 -11.7422 -11.5739 -11.5739 -1.5889 -1.5889 -1.3352 -1.3352 3.3877 3.3877 3.7553 3.7553 3.8649 3.8649 3.9513 3.9513 4.5389 4.5389 4.9067 4.9067 6.3578 6.3578 6.5572 6.5572 7.7981 7.7981 8.1246 8.1246 8.4781 8.4781 8.8348 8.8348 13.6718 13.6718 13.7473 13.7473 13.8488 13.8488 13.9885 13.9885 14.6609 14.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.0000 ( 3965 PWs) bands (ev): -32.3521 -32.3521 -32.3461 -32.3461 -14.7291 -14.7291 -14.3340 -14.3340 -13.2910 -13.2910 -13.0302 -13.0302 -11.9457 -11.9457 -11.8960 -11.8960 -11.7433 -11.7433 -11.5113 -11.5113 -1.7989 -1.7989 -1.3229 -1.3229 3.1797 3.1797 3.8221 3.8221 3.8851 3.8851 4.0642 4.0642 4.5730 4.5730 5.3626 5.3626 6.3828 6.3828 6.5917 6.5917 7.6873 7.6873 8.0751 8.0751 8.6539 8.6539 8.7556 8.7556 13.3597 13.3597 13.6239 13.6239 14.0507 14.0507 14.4267 14.4267 14.5534 14.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1363 ( 3960 PWs) bands (ev): -32.3518 -32.3518 -32.3465 -32.3465 -14.7301 -14.7301 -14.3334 -14.3334 -13.2931 -13.2931 -13.0271 -13.0271 -11.9436 -11.9436 -11.9016 -11.9016 -11.7371 -11.7371 -11.5150 -11.5150 -1.7862 -1.7862 -1.3149 -1.3149 3.1005 3.1005 3.8096 3.8096 3.8958 3.8958 4.0634 4.0634 4.5806 4.5806 5.3415 5.3415 6.5037 6.5037 6.6453 6.6453 7.4694 7.4694 8.1830 8.1830 8.5740 8.5740 8.7308 8.7308 13.5706 13.5706 13.8187 13.8187 14.1876 14.1876 14.2959 14.2959 14.7162 14.7162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1363 ( 3960 PWs) bands (ev): -32.3518 -32.3518 -32.3465 -32.3465 -14.7301 -14.7301 -14.3334 -14.3334 -13.2931 -13.2931 -13.0271 -13.0271 -11.9436 -11.9436 -11.9016 -11.9016 -11.7371 -11.7371 -11.5150 -11.5150 -1.7862 -1.7862 -1.3149 -1.3149 3.1005 3.1005 3.8096 3.8096 3.8958 3.8958 4.0634 4.0634 4.5806 4.5806 5.3415 5.3415 6.5037 6.5037 6.6453 6.6453 7.4694 7.4694 8.1830 8.1830 8.5740 8.5740 8.7308 8.7308 13.5706 13.5706 13.8187 13.8187 14.1876 14.1876 14.2959 14.2959 14.7161 14.7162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.2727 ( 3956 PWs) bands (ev): -32.3514 -32.3514 -32.3469 -32.3469 -14.7311 -14.7311 -14.3328 -14.3328 -13.2952 -13.2952 -13.0239 -13.0239 -11.9416 -11.9416 -11.9065 -11.9065 -11.7314 -11.7314 -11.5188 -11.5188 -1.7734 -1.7734 -1.3069 -1.3069 3.0260 3.0260 3.7946 3.7946 3.9067 3.9067 4.0627 4.0627 4.5883 4.5883 5.3210 5.3210 6.6467 6.6467 6.7020 6.7020 7.2803 7.2803 8.2427 8.2427 8.4913 8.4913 8.7016 8.7016 13.7886 13.7886 14.0960 14.0960 14.1695 14.1695 14.3944 14.3944 14.5335 14.5335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 3954 PWs) bands (ev): -32.3454 -32.3454 -32.3433 -32.3433 -14.6420 -14.6420 -14.4881 -14.4881 -13.2577 -13.2577 -13.0661 -13.0661 -11.9499 -11.9499 -11.9119 -11.9119 -11.7102 -11.7102 -11.5503 -11.5503 -1.6072 -1.6072 -1.4294 -1.4294 3.2456 3.2456 3.5024 3.5024 3.9459 3.9459 4.0475 4.0475 5.0001 5.0001 5.2933 5.2933 6.1508 6.1508 6.2869 6.2869 7.9461 7.9461 8.2420 8.2420 8.3533 8.3533 8.4330 8.4330 13.4177 13.4177 13.7751 13.7751 14.3208 14.3208 14.3958 14.3958 14.7432 14.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1363 ( 3960 PWs) bands (ev): -32.3453 -32.3453 -32.3434 -32.3434 -14.6427 -14.6427 -14.4880 -14.4880 -13.2587 -13.2587 -13.0641 -13.0641 -11.9457 -11.9457 -11.9170 -11.9170 -11.7060 -11.7060 -11.5546 -11.5546 -1.5879 -1.5879 -1.4174 -1.4174 3.1520 3.1520 3.4271 3.4271 3.9757 3.9757 4.0559 4.0559 5.0043 5.0043 5.2833 5.2833 6.2564 6.2564 6.3277 6.3277 7.8577 7.8577 8.2582 8.2582 8.3043 8.3043 8.4399 8.4399 13.6005 13.6005 13.9278 13.9278 14.2856 14.2856 14.4302 14.4302 14.9267 14.9267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1363 ( 3960 PWs) bands (ev): -32.3453 -32.3453 -32.3434 -32.3434 -14.6427 -14.6427 -14.4880 -14.4880 -13.2587 -13.2587 -13.0641 -13.0641 -11.9457 -11.9457 -11.9170 -11.9170 -11.7060 -11.7060 -11.5546 -11.5546 -1.5879 -1.5879 -1.4174 -1.4174 3.1520 3.1520 3.4271 3.4271 3.9757 3.9757 4.0559 4.0559 5.0043 5.0043 5.2833 5.2833 6.2564 6.2564 6.3277 6.3277 7.8577 7.8577 8.2582 8.2582 8.3043 8.3043 8.4399 8.4399 13.6005 13.6005 13.9278 13.9278 14.2856 14.2856 14.4302 14.4302 14.9267 14.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1363 ( 3960 PWs) bands (ev): -32.3453 -32.3453 -32.3434 -32.3434 -14.6427 -14.6427 -14.4880 -14.4880 -13.2587 -13.2587 -13.0641 -13.0641 -11.9457 -11.9457 -11.9170 -11.9170 -11.7060 -11.7060 -11.5546 -11.5546 -1.5879 -1.5879 -1.4174 -1.4174 3.1520 3.1520 3.4271 3.4271 3.9757 3.9757 4.0559 4.0559 5.0043 5.0043 5.2833 5.2833 6.2564 6.2564 6.3277 6.3277 7.8577 7.8577 8.2582 8.2582 8.3043 8.3043 8.4399 8.4399 13.6005 13.6005 13.9278 13.9278 14.2856 14.2856 14.4302 14.4302 14.9267 14.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.2727 ( 3958 PWs) bands (ev): -32.3451 -32.3451 -32.3435 -32.3435 -14.6434 -14.6434 -14.4879 -14.4879 -13.2596 -13.2596 -13.0622 -13.0622 -11.9417 -11.9417 -11.9216 -11.9216 -11.7020 -11.7020 -11.5590 -11.5590 -1.5680 -1.5680 -1.4055 -1.4055 3.0654 3.0654 3.3571 3.3571 3.9987 3.9987 4.0625 4.0625 5.0086 5.0086 5.2732 5.2732 6.3561 6.3561 6.3811 6.3811 7.7593 7.7593 8.2116 8.2116 8.3161 8.3161 8.4499 8.4499 13.8386 13.8386 14.0693 14.0693 14.2195 14.2195 14.3951 14.3951 15.1906 15.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.0000 ( 3970 PWs) bands (ev): -32.3400 -32.3400 -32.3392 -32.3392 -14.6194 -14.6194 -14.5551 -14.5551 -13.2213 -13.2213 -13.1112 -13.1112 -11.9483 -11.9483 -11.9354 -11.9354 -11.6744 -11.6744 -11.5925 -11.5925 -1.5829 -1.5829 -1.5193 -1.5193 3.1639 3.1639 3.2596 3.2596 4.0877 4.0877 4.1209 4.1209 5.3344 5.3344 5.4510 5.4510 6.0499 6.0499 6.1530 6.1530 7.9315 7.9315 8.0340 8.0340 8.2756 8.2756 8.3520 8.3520 13.9039 13.9039 14.3217 14.3217 14.5245 14.5245 14.6068 14.6068 15.1656 15.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1363 ( 3975 PWs) bands (ev): -32.3399 -32.3399 -32.3392 -32.3392 -14.6192 -14.6192 -14.5543 -14.5543 -13.2232 -13.2232 -13.1116 -13.1116 -11.9487 -11.9487 -11.9407 -11.9407 -11.6683 -11.6683 -11.5921 -11.5921 -1.5608 -1.5608 -1.5016 -1.5016 3.0714 3.0714 3.1793 3.1793 4.0943 4.0943 4.1223 4.1223 5.3392 5.3392 5.4435 5.4435 6.1066 6.1066 6.1625 6.1625 7.9943 7.9943 8.0931 8.0931 8.2476 8.2476 8.3275 8.3275 14.0102 14.0102 14.3786 14.3786 14.6103 14.6103 14.7131 14.7131 15.3282 15.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1363 ( 3975 PWs) bands (ev): -32.3399 -32.3399 -32.3392 -32.3392 -14.6192 -14.6192 -14.5543 -14.5543 -13.2232 -13.2232 -13.1116 -13.1116 -11.9487 -11.9487 -11.9407 -11.9407 -11.6683 -11.6683 -11.5921 -11.5921 -1.5608 -1.5608 -1.5016 -1.5016 3.0714 3.0714 3.1793 3.1793 4.0943 4.0943 4.1223 4.1223 5.3392 5.3392 5.4435 5.4435 6.1066 6.1066 6.1625 6.1625 7.9943 7.9943 8.0931 8.0931 8.2476 8.2476 8.3275 8.3275 14.0102 14.0102 14.3786 14.3786 14.6103 14.6103 14.7131 14.7131 15.3282 15.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.2727 ( 3972 PWs) bands (ev): -32.3399 -32.3399 -32.3393 -32.3393 -14.6189 -14.6189 -14.5536 -14.5536 -13.2252 -13.2252 -13.1119 -13.1119 -11.9508 -11.9508 -11.9439 -11.9439 -11.6624 -11.6624 -11.5917 -11.5917 -1.5379 -1.5379 -1.4839 -1.4839 2.9832 2.9832 3.1009 3.1009 4.1000 4.1000 4.1238 4.1238 5.3448 5.3448 5.4353 5.4353 6.1576 6.1576 6.1741 6.1741 8.0392 8.0392 8.1577 8.1577 8.2252 8.2252 8.3075 8.3075 14.1280 14.1280 14.4352 14.4352 14.6297 14.6297 14.8878 14.8878 15.4367 15.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2287 ev ! total energy = -307.30833650 Ry Harris-Foulkes estimate = -307.30833651 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.11001353 Ry hartree contribution = 66.39445207 Ry xc contribution = -65.56423239 Ry ewald contribution = -226.02854266 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file YSF.save init_run : 3.11s CPU 3.20s WALL ( 1 calls) electrons : 63.37s CPU 64.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.36s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.05s CPU 54.99s WALL ( 9 calls) sum_band : 8.54s CPU 8.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.76s CPU 0.77s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 1140 calls) cegterg : 51.33s CPU 52.12s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.41s WALL ( 540 calls) addusdens : 0.44s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 30.89s CPU 31.57s WALL ( 2309 calls) s_psi : 2.56s CPU 2.57s WALL ( 2309 calls) g_psi : 0.10s CPU 0.08s WALL ( 1709 calls) cdiaghg : 14.64s CPU 14.80s WALL ( 2249 calls) cegterg:over : 1.74s CPU 1.80s WALL ( 1709 calls) cegterg:upda : 1.64s CPU 1.48s WALL ( 1709 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 540 calls) cdiaghg:chol : 0.85s CPU 0.86s WALL ( 2249 calls) cdiaghg:inve : 0.61s CPU 0.54s WALL ( 2249 calls) cdiaghg:para : 0.90s CPU 0.90s WALL ( 4498 calls) Called by h_psi: h_psi:vloc : 25.12s CPU 25.67s WALL ( 2309 calls) h_psi:vnl : 5.70s CPU 5.80s WALL ( 2309 calls) add_vuspsi : 3.03s CPU 3.06s WALL ( 2309 calls) General routines calbec : 3.46s CPU 3.54s WALL ( 2849 calls) fft : 0.09s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 27.44s CPU 27.89s WALL ( 420184 calls) interpolate : 0.04s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 11.42s CPU 11.53s WALL ( 420554 calls) PWSCF : 1m11.18s CPU 1m14.90s WALL This run was terminated on: 18:27:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=