Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:17:47 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 114 74 21 3760 1959 307 Max 115 75 22 3763 1976 311 Sum 4127 2683 775 135413 70741 11121 bravais-lattice index = 14 lattice parameter (alat) = 18.0498 a.u. unit-cell volume = 1732.4996 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 278.0000 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)= 18.049826 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.818580 celldm(5)= 0.818580 celldm(6)= 0.818580 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.818580 0.574393 0.000000 ) a(3) = ( 0.818580 0.258546 0.512914 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.425121 -0.877574 ) b(2) = ( 0.000000 1.740968 -0.877574 ) b(3) = ( 0.000000 0.000000 1.949643 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3899286), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7798571), wk = 0.0160000 k( 4) = ( 0.0000000 0.3481937 -0.1755148), wk = 0.0160000 k( 5) = ( 0.0000000 0.3481937 0.2144138), wk = 0.0160000 k( 6) = ( 0.0000000 0.3481937 0.6043423), wk = 0.0160000 k( 7) = ( 0.0000000 0.3481937 -0.9553719), wk = 0.0160000 k( 8) = ( 0.0000000 0.3481937 -0.5654433), wk = 0.0160000 k( 9) = ( 0.0000000 0.6963874 -0.3510295), wk = 0.0160000 k( 10) = ( 0.0000000 0.6963874 0.0388990), wk = 0.0160000 k( 11) = ( 0.0000000 0.6963874 0.4288276), wk = 0.0160000 k( 12) = ( 0.0000000 0.6963874 -1.1308867), wk = 0.0160000 k( 13) = ( 0.0000000 0.6963874 -0.7409581), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2850243 -0.1755148), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2850243 0.2144138), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2850243 0.6043423), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2850243 -0.9553719), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2850243 -0.5654433), wk = 0.0160000 k( 19) = ( 0.2000000 0.0631694 -0.3510295), wk = 0.0160000 k( 20) = ( 0.2000000 0.0631694 0.0388990), wk = 0.0160000 k( 21) = ( 0.2000000 0.0631694 0.4288276), wk = 0.0160000 k( 22) = ( 0.2000000 0.0631694 -1.1308867), wk = 0.0160000 k( 23) = ( 0.2000000 0.0631694 -0.7409581), wk = 0.0160000 k( 24) = ( 0.2000000 0.4113631 -0.5265443), wk = 0.0160000 k( 25) = ( 0.2000000 0.4113631 -0.1366158), wk = 0.0160000 k( 26) = ( 0.2000000 0.4113631 0.2533128), wk = 0.0160000 k( 27) = ( 0.2000000 0.4113631 -1.3064014), wk = 0.0160000 k( 28) = ( 0.2000000 0.4113631 -0.9164729), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9814117 0.1755148), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9814117 0.5654433), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9814117 0.9553719), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9814117 -0.6043423), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9814117 -0.2144138), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6332180 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6332180 0.3899286), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6332180 0.7798571), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6332180 -0.7798571), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6332180 -0.3899286), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5700486 -0.3510295), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5700486 0.0388990), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5700486 0.4288276), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5700486 -1.1308867), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5700486 -0.7409581), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2218549 -0.5265443), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2218549 -0.1366158), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2218549 0.2533128), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2218549 -1.3064014), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2218549 -0.9164729), wk = 0.0160000 k( 49) = ( 0.4000000 0.1263388 -0.7020591), wk = 0.0160000 k( 50) = ( 0.4000000 0.1263388 -0.3121305), wk = 0.0160000 k( 51) = ( 0.4000000 0.1263388 0.0777980), wk = 0.0160000 k( 52) = ( 0.4000000 0.1263388 -1.4819162), wk = 0.0160000 k( 53) = ( 0.4000000 0.1263388 -1.0919877), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2664360 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2664360 0.3899286), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2664360 0.7798571), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2664360 -0.7798571), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2664360 -0.3899286), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9182423 -0.1755148), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9182423 0.2144138), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9182423 0.6043423), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9182423 -0.9553719), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9182423 -0.5654433), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 135413 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 70741 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 506, 70) NL pseudopotentials 0.76 Mb ( 253, 198) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.03 Mb ( 3763) G-vector shells 0.02 Mb ( 3046) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 506, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.42 Mb ( 198, 2, 70) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 57.92080, renormalised to 58.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 15.8 secs per-process dynamical memory: 88.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 2.3 total cpu time spent up to now is 69.8 secs total energy = -424.36664221 Ry Harris-Foulkes estimate = -424.72219462 Ry estimated scf accuracy < 0.52348025 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-04, avg # of iterations = 4.2 total cpu time spent up to now is 102.7 secs total energy = -424.47657204 Ry Harris-Foulkes estimate = -424.67644189 Ry estimated scf accuracy < 0.40070359 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.9 secs total energy = -424.55882377 Ry Harris-Foulkes estimate = -424.57480067 Ry estimated scf accuracy < 0.03983778 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 3.1 total cpu time spent up to now is 159.0 secs total energy = -424.56775185 Ry Harris-Foulkes estimate = -424.56978760 Ry estimated scf accuracy < 0.00669547 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.0 total cpu time spent up to now is 189.7 secs total energy = -424.56876474 Ry Harris-Foulkes estimate = -424.56931049 Ry estimated scf accuracy < 0.00114616 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 4.5 total cpu time spent up to now is 220.4 secs total energy = -424.56902588 Ry Harris-Foulkes estimate = -424.56903296 Ry estimated scf accuracy < 0.00002175 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 251.7 secs total energy = -424.56903375 Ry Harris-Foulkes estimate = -424.56903225 Ry estimated scf accuracy < 0.00000100 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 283.4 secs total energy = -424.56903429 Ry Harris-Foulkes estimate = -424.56903413 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 314.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8923 PWs) bands (ev): -27.1949 -27.1949 -27.1881 -27.1881 -27.1002 -27.1002 -27.0849 -27.0849 -10.9201 -10.9201 -10.8907 -10.8907 -10.8097 -10.8097 -10.7437 -10.7437 -10.6652 -10.6652 -10.6410 -10.6410 -10.6266 -10.6266 -10.5907 -10.5907 -10.5488 -10.5488 -10.5193 -10.5193 -10.4865 -10.4865 -10.4602 -10.4602 -6.1405 -6.1405 -5.4800 -5.4800 -3.2828 -3.2828 -3.2798 -3.2798 -2.9651 -2.9651 -2.9119 -2.9119 -2.9069 -2.9069 0.1220 0.1220 2.3924 2.3924 2.6377 2.6377 2.7381 2.7381 3.2058 3.2058 3.3504 3.3504 4.1113 4.1113 6.3985 6.3985 6.4426 6.4426 6.4444 6.4444 6.7268 6.7268 7.5733 7.5734 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 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 0.3899 ( 8862 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0866 -27.0866 -10.9176 -10.9176 -10.8969 -10.8969 -10.8197 -10.8197 -10.7639 -10.7639 -10.6643 -10.6643 -10.6485 -10.6485 -10.6134 -10.6134 -10.6004 -10.6004 -10.5291 -10.5291 -10.5255 -10.5255 -10.4797 -10.4797 -10.4655 -10.4655 -6.1046 -6.1046 -5.4619 -5.4619 -3.2801 -3.2801 -3.2793 -3.2793 -2.9654 -2.9654 -2.9075 -2.9075 -2.8999 -2.8999 0.1802 0.1802 2.2435 2.2435 2.4476 2.4476 2.7205 2.7205 3.0531 3.0531 3.3067 3.3067 4.8110 4.8110 5.6538 5.6538 6.4162 6.4162 6.8323 6.8323 6.9989 6.9989 7.4303 7.4303 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 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 0.7799 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9157 -10.9157 -10.9056 -10.9056 -10.8258 -10.8258 -10.8030 -10.8030 -10.6679 -10.6679 -10.6536 -10.6536 -10.6067 -10.6067 -10.5970 -10.5970 -10.5277 -10.5277 -10.5183 -10.5183 -10.4797 -10.4797 -10.4592 -10.4592 -6.0479 -6.0479 -5.4326 -5.4326 -3.2804 -3.2804 -3.2741 -3.2741 -2.9660 -2.9660 -2.9076 -2.9076 -2.8802 -2.8802 0.2789 0.2789 1.9208 1.9208 2.4525 2.4525 2.7669 2.7669 2.7944 2.7944 3.3099 3.3099 5.1270 5.1270 5.6119 5.6119 6.3912 6.3912 6.4931 6.4931 6.8189 6.8189 7.3491 7.3491 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 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 0.3482-0.1755 ( 8862 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0866 -27.0866 -10.9176 -10.9176 -10.8969 -10.8969 -10.8197 -10.8197 -10.7639 -10.7639 -10.6643 -10.6643 -10.6485 -10.6485 -10.6134 -10.6134 -10.6004 -10.6004 -10.5291 -10.5291 -10.5255 -10.5255 -10.4797 -10.4797 -10.4655 -10.4655 -6.1046 -6.1046 -5.4619 -5.4619 -3.2801 -3.2801 -3.2793 -3.2793 -2.9654 -2.9654 -2.9075 -2.9075 -2.8999 -2.8999 0.1802 0.1802 2.2435 2.2435 2.4476 2.4476 2.7205 2.7205 3.0531 3.0531 3.3067 3.3067 4.8110 4.8110 5.6538 5.6538 6.4162 6.4162 6.8323 6.8323 6.9989 6.9989 7.4303 7.4303 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 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 0.3482 0.2144 ( 8841 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0865 -27.0865 -10.9186 -10.9186 -10.8958 -10.8958 -10.8188 -10.8188 -10.7651 -10.7651 -10.6644 -10.6644 -10.6479 -10.6479 -10.6125 -10.6125 -10.6003 -10.6003 -10.5337 -10.5337 -10.5236 -10.5236 -10.4801 -10.4801 -10.4637 -10.4637 -6.0996 -6.0996 -5.4692 -5.4692 -3.2801 -3.2801 -3.2785 -3.2785 -2.9654 -2.9654 -2.9074 -2.9074 -2.8977 -2.8977 0.1929 0.1929 2.2011 2.2011 2.4593 2.4593 2.7174 2.7174 3.0243 3.0243 3.3158 3.3158 4.9024 4.9024 5.7254 5.7254 6.2986 6.2986 6.6515 6.6515 7.1637 7.1637 7.5762 7.5762 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 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 0.3482 0.6043 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4878 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 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 0.3482-0.9554 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1025 7.1026 7.4572 7.4572 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 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 0.3482-0.5654 ( 8830 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0976 -27.0976 -27.0894 -27.0894 -10.9165 -10.9165 -10.9032 -10.9032 -10.8278 -10.8278 -10.7931 -10.7931 -10.6719 -10.6719 -10.6431 -10.6431 -10.6181 -10.6181 -10.5881 -10.5881 -10.5430 -10.5430 -10.5069 -10.5069 -10.4773 -10.4773 -10.4641 -10.4641 -6.0608 -6.0608 -5.4356 -5.4356 -3.2803 -3.2803 -3.2753 -3.2753 -2.9659 -2.9659 -2.9075 -2.9075 -2.8852 -2.8852 0.2604 0.2604 2.0489 2.0489 2.4165 2.4165 2.6517 2.6517 2.9245 2.9245 3.2400 3.2400 5.2551 5.2551 5.6073 5.6073 5.9621 5.9621 6.8937 6.8937 6.9509 6.9510 7.7336 7.7337 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 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 0.6964-0.3510 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9157 -10.9157 -10.9056 -10.9056 -10.8258 -10.8258 -10.8030 -10.8030 -10.6679 -10.6679 -10.6536 -10.6536 -10.6067 -10.6067 -10.5970 -10.5970 -10.5277 -10.5277 -10.5183 -10.5183 -10.4797 -10.4797 -10.4592 -10.4592 -6.0479 -6.0479 -5.4326 -5.4326 -3.2804 -3.2804 -3.2741 -3.2741 -2.9660 -2.9660 -2.9076 -2.9076 -2.8802 -2.8802 0.2789 0.2789 1.9208 1.9208 2.4525 2.4525 2.7669 2.7669 2.7944 2.7944 3.3099 3.3099 5.1270 5.1270 5.6119 5.6119 6.3912 6.3912 6.4931 6.4931 6.8189 6.8189 7.3491 7.3491 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 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 0.6964 0.0389 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4878 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 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 0.6964 0.4288 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9167 -10.9167 -10.9019 -10.9019 -10.8265 -10.8265 -10.8064 -10.8064 -10.6661 -10.6661 -10.6541 -10.6541 -10.6138 -10.6138 -10.5845 -10.5845 -10.5333 -10.5333 -10.5224 -10.5224 -10.4782 -10.4782 -10.4564 -10.4564 -6.0357 -6.0357 -5.4506 -5.4506 -3.2805 -3.2805 -3.2726 -3.2726 -2.9661 -2.9661 -2.9075 -2.9075 -2.8747 -2.8747 0.3218 0.3218 1.8937 1.8937 2.4161 2.4161 2.6851 2.6851 2.7568 2.7568 3.3429 3.3429 5.4294 5.4294 5.6780 5.6780 6.1432 6.1432 6.4769 6.4769 6.9514 6.9514 7.2678 7.2678 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 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 0.6964-1.1309 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0954 -27.0954 -27.0922 -27.0922 -10.9142 -10.9142 -10.9064 -10.9064 -10.8280 -10.8280 -10.8175 -10.8175 -10.6817 -10.6817 -10.6390 -10.6390 -10.6194 -10.6194 -10.5725 -10.5725 -10.5550 -10.5550 -10.4982 -10.4982 -10.4778 -10.4778 -10.4610 -10.4610 -6.0220 -6.0220 -5.4379 -5.4379 -3.2805 -3.2805 -3.2716 -3.2716 -2.9662 -2.9662 -2.9075 -2.9075 -2.8699 -2.8699 0.3496 0.3496 1.9914 1.9914 2.4109 2.4109 2.5256 2.5256 2.7485 2.7485 3.1934 3.1934 5.5347 5.5347 5.6713 5.6713 5.8289 5.8289 6.5720 6.5720 7.2576 7.2576 7.3291 7.3291 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 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 0.6964-0.7410 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1026 7.1026 7.4572 7.4572 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 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 = 0.2000-0.2850-0.1755 ( 8862 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0866 -27.0866 -10.9176 -10.9176 -10.8969 -10.8969 -10.8197 -10.8197 -10.7639 -10.7639 -10.6643 -10.6643 -10.6485 -10.6485 -10.6134 -10.6134 -10.6004 -10.6004 -10.5291 -10.5291 -10.5255 -10.5255 -10.4797 -10.4797 -10.4655 -10.4655 -6.1046 -6.1046 -5.4619 -5.4619 -3.2801 -3.2801 -3.2793 -3.2793 -2.9654 -2.9654 -2.9075 -2.9075 -2.8999 -2.8999 0.1802 0.1802 2.2435 2.2435 2.4476 2.4476 2.7205 2.7205 3.0531 3.0531 3.3067 3.3067 4.8110 4.8110 5.6538 5.6538 6.4162 6.4162 6.8323 6.8323 6.9989 6.9989 7.4303 7.4303 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 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 = 0.2000-0.2850 0.2144 ( 8841 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0865 -27.0865 -10.9186 -10.9186 -10.8958 -10.8958 -10.8188 -10.8188 -10.7651 -10.7651 -10.6644 -10.6644 -10.6479 -10.6479 -10.6125 -10.6125 -10.6003 -10.6003 -10.5337 -10.5337 -10.5236 -10.5236 -10.4801 -10.4801 -10.4637 -10.4637 -6.0996 -6.0996 -5.4692 -5.4692 -3.2801 -3.2801 -3.2785 -3.2785 -2.9654 -2.9654 -2.9074 -2.9074 -2.8977 -2.8977 0.1929 0.1929 2.2011 2.2011 2.4593 2.4593 2.7174 2.7174 3.0243 3.0243 3.3158 3.3158 4.9024 4.9024 5.7254 5.7254 6.2986 6.2986 6.6515 6.6515 7.1636 7.1637 7.5762 7.5763 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 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 = 0.2000-0.2850 0.6043 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4878 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 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 = 0.2000-0.2850-0.9554 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1026 7.1026 7.4572 7.4572 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 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 = 0.2000-0.2850-0.5654 ( 8830 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0976 -27.0976 -27.0894 -27.0894 -10.9165 -10.9165 -10.9032 -10.9032 -10.8278 -10.8278 -10.7931 -10.7931 -10.6719 -10.6719 -10.6431 -10.6431 -10.6181 -10.6181 -10.5881 -10.5881 -10.5430 -10.5430 -10.5069 -10.5069 -10.4773 -10.4773 -10.4641 -10.4641 -6.0608 -6.0608 -5.4356 -5.4356 -3.2803 -3.2803 -3.2753 -3.2753 -2.9659 -2.9659 -2.9075 -2.9075 -2.8852 -2.8852 0.2604 0.2604 2.0489 2.0489 2.4165 2.4165 2.6517 2.6517 2.9245 2.9245 3.2400 3.2400 5.2551 5.2551 5.6073 5.6073 5.9621 5.9621 6.8937 6.8937 6.9509 6.9510 7.7334 7.7339 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 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 = 0.2000 0.0632-0.3510 ( 8841 PWs) bands (ev): -27.1936 -27.1936 -27.1881 -27.1881 -27.0993 -27.0993 -27.0865 -27.0865 -10.9186 -10.9186 -10.8958 -10.8958 -10.8188 -10.8188 -10.7651 -10.7651 -10.6644 -10.6644 -10.6479 -10.6479 -10.6125 -10.6125 -10.6003 -10.6003 -10.5337 -10.5337 -10.5236 -10.5236 -10.4801 -10.4801 -10.4637 -10.4637 -6.0996 -6.0996 -5.4692 -5.4692 -3.2801 -3.2801 -3.2785 -3.2785 -2.9654 -2.9654 -2.9074 -2.9074 -2.8977 -2.8977 0.1929 0.1929 2.2011 2.2011 2.4593 2.4593 2.7174 2.7174 3.0243 3.0243 3.3158 3.3158 4.9024 4.9024 5.7254 5.7254 6.2986 6.2986 6.6515 6.6515 7.1636 7.1636 7.5762 7.5762 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 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 = 0.2000 0.0632 0.0389 ( 8832 PWs) bands (ev): -27.1947 -27.1947 -27.1882 -27.1882 -27.1001 -27.1001 -27.0848 -27.0848 -10.9197 -10.9197 -10.8917 -10.8917 -10.8059 -10.8059 -10.7467 -10.7467 -10.6655 -10.6655 -10.6409 -10.6409 -10.6242 -10.6242 -10.5949 -10.5949 -10.5458 -10.5458 -10.5165 -10.5165 -10.4891 -10.4891 -10.4611 -10.4611 -6.1244 -6.1244 -5.5030 -5.5030 -3.2806 -3.2806 -3.2797 -3.2797 -2.9651 -2.9651 -2.9075 -2.9075 -2.9044 -2.9044 0.1555 0.1555 2.2401 2.2401 2.6335 2.6335 2.7487 2.7487 3.1926 3.1926 3.3356 3.3356 4.4021 4.4021 6.0380 6.0380 6.4017 6.4017 6.4470 6.4470 7.0558 7.0558 7.6179 7.6181 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 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 = 0.2000 0.0632 0.4288 ( 8852 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9178 -10.9178 -10.8966 -10.8966 -10.8159 -10.8159 -10.7679 -10.7679 -10.6676 -10.6676 -10.6454 -10.6454 -10.6153 -10.6153 -10.5971 -10.5971 -10.5313 -10.5313 -10.5254 -10.5254 -10.4784 -10.4784 -10.4661 -10.4661 -6.0852 -6.0852 -5.4896 -5.4896 -3.2800 -3.2800 -3.2770 -3.2770 -2.9655 -2.9655 -2.9073 -2.9073 -2.8916 -2.8916 0.2198 0.2198 2.1359 2.1359 2.4308 2.4308 2.7333 2.7333 3.0184 3.0184 3.2826 3.2826 5.1611 5.1611 5.6824 5.6824 6.4582 6.4582 6.5917 6.5917 6.7740 6.7740 7.5189 7.5189 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 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 = 0.2000 0.0632-1.1309 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9147 -10.9147 -10.9052 -10.9052 -10.8244 -10.8244 -10.8062 -10.8062 -10.6700 -10.6700 -10.6517 -10.6517 -10.6102 -10.6102 -10.5915 -10.5915 -10.5289 -10.5289 -10.5196 -10.5196 -10.4798 -10.4798 -10.4582 -10.4582 -6.0378 -6.0378 -5.4472 -5.4472 -3.2805 -3.2805 -3.2729 -3.2729 -2.9661 -2.9661 -2.9075 -2.9075 -2.8756 -2.8756 0.3020 0.3020 1.9633 1.9633 2.2997 2.2997 2.7592 2.7592 2.8234 2.8234 3.3096 3.3096 5.1938 5.1938 5.8812 5.8812 6.1726 6.1726 6.3378 6.3378 7.0403 7.0403 7.3774 7.3774 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 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 = 0.2000 0.0632-0.7410 ( 8823 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0970 -27.0970 -27.0902 -27.0902 -10.9170 -10.9170 -10.9035 -10.9035 -10.8272 -10.8272 -10.8030 -10.8030 -10.6634 -10.6634 -10.6576 -10.6576 -10.6095 -10.6095 -10.5920 -10.5920 -10.5296 -10.5296 -10.5206 -10.5206 -10.4787 -10.4787 -10.4581 -10.4581 -6.0466 -6.0466 -5.4346 -5.4346 -3.2805 -3.2805 -3.2739 -3.2739 -2.9660 -2.9660 -2.9075 -2.9075 -2.8797 -2.8797 0.2897 0.2897 1.9340 1.9340 2.3731 2.3731 2.7509 2.7509 2.8310 2.8310 3.3311 3.3311 5.1488 5.1488 5.7162 5.7162 6.2575 6.2575 6.4148 6.4148 6.8435 6.8435 7.5483 7.5483 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 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 = 0.2000 0.4114-0.5265 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4877 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 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 = 0.2000 0.4114-0.1366 ( 8852 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9178 -10.9178 -10.8966 -10.8966 -10.8159 -10.8159 -10.7679 -10.7679 -10.6676 -10.6676 -10.6454 -10.6454 -10.6153 -10.6153 -10.5971 -10.5971 -10.5313 -10.5313 -10.5254 -10.5254 -10.4784 -10.4784 -10.4661 -10.4661 -6.0852 -6.0852 -5.4896 -5.4896 -3.2800 -3.2800 -3.2770 -3.2770 -2.9655 -2.9655 -2.9073 -2.9073 -2.8916 -2.8916 0.2198 0.2198 2.1359 2.1359 2.4308 2.4308 2.7333 2.7333 3.0184 3.0184 3.2826 3.2826 5.1611 5.1611 5.6824 5.6824 6.4582 6.4582 6.5917 6.5917 6.7740 6.7740 7.5190 7.5190 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 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 = 0.2000 0.4114 0.2533 ( 8834 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9193 -10.9193 -10.8949 -10.8949 -10.8141 -10.8141 -10.7701 -10.7701 -10.6675 -10.6675 -10.6450 -10.6450 -10.6132 -10.6132 -10.5975 -10.5975 -10.5360 -10.5360 -10.5251 -10.5251 -10.4788 -10.4788 -10.4633 -10.4633 -6.0763 -6.0763 -5.5021 -5.5021 -3.2800 -3.2800 -3.2760 -3.2760 -2.9655 -2.9655 -2.9073 -2.9073 -2.8880 -2.8880 0.2422 0.2422 2.0706 2.0706 2.4471 2.4471 2.7281 2.7281 2.9786 2.9786 3.2991 3.2991 5.3351 5.3351 5.7953 5.7953 6.2681 6.2681 6.5362 6.5362 6.7481 6.7481 7.3845 7.3846 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 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 = 0.2000 0.4114-1.3064 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.2000 0.4114-0.9165 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5441 7.5441 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 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 = 0.2000-0.9814 0.1755 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1025 7.1026 7.4572 7.4572 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 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 = 0.2000-0.9814 0.5654 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9147 -10.9147 -10.9052 -10.9052 -10.8244 -10.8244 -10.8062 -10.8062 -10.6700 -10.6700 -10.6517 -10.6517 -10.6102 -10.6102 -10.5915 -10.5915 -10.5289 -10.5289 -10.5196 -10.5196 -10.4798 -10.4798 -10.4582 -10.4582 -6.0378 -6.0378 -5.4472 -5.4472 -3.2805 -3.2805 -3.2729 -3.2729 -2.9661 -2.9661 -2.9075 -2.9075 -2.8756 -2.8756 0.3020 0.3020 1.9633 1.9633 2.2997 2.2997 2.7592 2.7592 2.8234 2.8234 3.3096 3.3096 5.1938 5.1938 5.8812 5.8812 6.1726 6.1726 6.3378 6.3378 7.0403 7.0403 7.3774 7.3774 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 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 = 0.2000-0.9814 0.9554 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.2000-0.9814-0.6043 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1886 -27.1886 -27.0971 -27.0971 -27.0902 -27.0902 -10.9155 -10.9155 -10.9027 -10.9027 -10.8247 -10.8247 -10.8086 -10.8086 -10.6690 -10.6690 -10.6521 -10.6521 -10.6132 -10.6132 -10.5849 -10.5849 -10.5323 -10.5323 -10.5222 -10.5222 -10.4787 -10.4787 -10.4565 -10.4565 -6.0300 -6.0300 -5.4586 -5.4586 -3.2805 -3.2805 -3.2720 -3.2720 -2.9661 -2.9661 -2.9075 -2.9075 -2.8722 -2.8722 0.3292 0.3292 1.9505 1.9505 2.2627 2.2627 2.7384 2.7384 2.7831 2.7831 3.3301 3.3301 5.3915 5.3915 5.7716 5.7716 6.1838 6.1839 6.5656 6.5656 6.8018 6.8018 7.2132 7.2132 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 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 = 0.2000-0.9814-0.2144 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5440 7.5440 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 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 = 0.2000-0.6332-0.0000 ( 8830 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0976 -27.0976 -27.0894 -27.0894 -10.9165 -10.9165 -10.9032 -10.9032 -10.8278 -10.8278 -10.7931 -10.7931 -10.6719 -10.6719 -10.6431 -10.6431 -10.6181 -10.6181 -10.5881 -10.5881 -10.5430 -10.5430 -10.5069 -10.5069 -10.4773 -10.4773 -10.4641 -10.4641 -6.0608 -6.0608 -5.4356 -5.4356 -3.2803 -3.2803 -3.2753 -3.2753 -2.9659 -2.9659 -2.9075 -2.9075 -2.8852 -2.8852 0.2604 0.2604 2.0489 2.0489 2.4165 2.4165 2.6517 2.6517 2.9245 2.9245 3.2400 3.2400 5.2551 5.2551 5.6073 5.6073 5.9621 5.9621 6.8937 6.8937 6.9509 6.9510 7.7336 7.7338 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 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 = 0.2000-0.6332 0.3899 ( 8823 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0970 -27.0970 -27.0902 -27.0902 -10.9170 -10.9170 -10.9035 -10.9035 -10.8272 -10.8272 -10.8030 -10.8030 -10.6634 -10.6634 -10.6576 -10.6576 -10.6095 -10.6095 -10.5920 -10.5920 -10.5296 -10.5296 -10.5206 -10.5206 -10.4787 -10.4787 -10.4581 -10.4581 -6.0466 -6.0466 -5.4346 -5.4346 -3.2805 -3.2805 -3.2739 -3.2739 -2.9660 -2.9660 -2.9075 -2.9075 -2.8797 -2.8797 0.2897 0.2897 1.9340 1.9340 2.3731 2.3731 2.7509 2.7509 2.8310 2.8310 3.3311 3.3311 5.1488 5.1488 5.7162 5.7162 6.2575 6.2575 6.4148 6.4148 6.8435 6.8435 7.5483 7.5483 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 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 = 0.2000-0.6332 0.7799 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5440 7.5440 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 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 = 0.2000-0.6332-0.7799 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5441 7.5441 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 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 = 0.2000-0.6332-0.3899 ( 8823 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0970 -27.0970 -27.0902 -27.0902 -10.9170 -10.9170 -10.9035 -10.9035 -10.8272 -10.8272 -10.8030 -10.8030 -10.6634 -10.6634 -10.6576 -10.6576 -10.6095 -10.6095 -10.5920 -10.5920 -10.5296 -10.5296 -10.5206 -10.5206 -10.4787 -10.4787 -10.4581 -10.4581 -6.0466 -6.0466 -5.4346 -5.4346 -3.2805 -3.2805 -3.2739 -3.2739 -2.9660 -2.9660 -2.9075 -2.9075 -2.8797 -2.8797 0.2897 0.2897 1.9340 1.9340 2.3731 2.3731 2.7509 2.7509 2.8310 2.8310 3.3311 3.3311 5.1488 5.1488 5.7162 5.7162 6.2575 6.2575 6.4148 6.4148 6.8435 6.8435 7.5483 7.5483 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 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 = 0.4000-0.5700-0.3510 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9157 -10.9157 -10.9056 -10.9056 -10.8258 -10.8258 -10.8030 -10.8030 -10.6679 -10.6679 -10.6536 -10.6536 -10.6067 -10.6067 -10.5970 -10.5970 -10.5277 -10.5277 -10.5183 -10.5183 -10.4797 -10.4797 -10.4592 -10.4592 -6.0479 -6.0479 -5.4326 -5.4326 -3.2804 -3.2804 -3.2741 -3.2741 -2.9660 -2.9660 -2.9076 -2.9076 -2.8802 -2.8802 0.2789 0.2789 1.9208 1.9208 2.4525 2.4525 2.7669 2.7669 2.7944 2.7944 3.3099 3.3099 5.1270 5.1270 5.6119 5.6119 6.3912 6.3912 6.4931 6.4931 6.8189 6.8189 7.3491 7.3491 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 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 = 0.4000-0.5700 0.0389 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4877 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 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 = 0.4000-0.5700 0.4288 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9167 -10.9167 -10.9019 -10.9019 -10.8265 -10.8265 -10.8064 -10.8064 -10.6661 -10.6661 -10.6541 -10.6541 -10.6138 -10.6138 -10.5845 -10.5845 -10.5333 -10.5333 -10.5224 -10.5224 -10.4782 -10.4782 -10.4564 -10.4564 -6.0357 -6.0357 -5.4506 -5.4506 -3.2805 -3.2805 -3.2726 -3.2726 -2.9661 -2.9661 -2.9075 -2.9075 -2.8747 -2.8747 0.3218 0.3218 1.8937 1.8937 2.4161 2.4161 2.6851 2.6851 2.7568 2.7568 3.3429 3.3429 5.4294 5.4294 5.6780 5.6780 6.1432 6.1432 6.4769 6.4769 6.9514 6.9514 7.2678 7.2678 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 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 = 0.4000-0.5700-1.1309 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0954 -27.0954 -27.0922 -27.0922 -10.9142 -10.9142 -10.9064 -10.9064 -10.8280 -10.8280 -10.8175 -10.8175 -10.6817 -10.6817 -10.6390 -10.6390 -10.6194 -10.6194 -10.5725 -10.5725 -10.5550 -10.5550 -10.4982 -10.4982 -10.4778 -10.4778 -10.4610 -10.4610 -6.0220 -6.0220 -5.4379 -5.4379 -3.2805 -3.2805 -3.2716 -3.2716 -2.9662 -2.9662 -2.9075 -2.9075 -2.8699 -2.8699 0.3496 0.3496 1.9914 1.9914 2.4109 2.4109 2.5256 2.5256 2.7485 2.7485 3.1934 3.1934 5.5347 5.5347 5.6713 5.6713 5.8289 5.8289 6.5720 6.5720 7.2576 7.2576 7.3291 7.3291 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 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 = 0.4000-0.5700-0.7410 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1026 7.1026 7.4572 7.4572 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 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 = 0.4000-0.2219-0.5265 ( 8841 PWs) bands (ev): -27.1919 -27.1919 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9023 -10.9023 -10.8268 -10.8268 -10.7952 -10.7952 -10.6737 -10.6737 -10.6421 -10.6421 -10.6183 -10.6183 -10.5855 -10.5855 -10.5445 -10.5445 -10.5086 -10.5086 -10.4761 -10.4761 -10.4638 -10.4638 -6.0526 -6.0526 -5.4475 -5.4475 -3.2803 -3.2803 -3.2744 -3.2744 -2.9659 -2.9659 -2.9075 -2.9075 -2.8814 -2.8814 0.2789 0.2789 2.0218 2.0218 2.4330 2.4330 2.6521 2.6521 2.8473 2.8473 3.2451 3.2451 5.3930 5.3930 5.6995 5.6995 5.9673 5.9673 6.5283 6.5283 7.4136 7.4136 7.4877 7.4878 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 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 = 0.4000-0.2219-0.1366 ( 8852 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9178 -10.9178 -10.8966 -10.8966 -10.8159 -10.8159 -10.7679 -10.7679 -10.6676 -10.6676 -10.6454 -10.6454 -10.6153 -10.6153 -10.5971 -10.5971 -10.5313 -10.5313 -10.5254 -10.5254 -10.4784 -10.4784 -10.4661 -10.4661 -6.0852 -6.0852 -5.4896 -5.4896 -3.2800 -3.2800 -3.2770 -3.2770 -2.9655 -2.9655 -2.9073 -2.9073 -2.8916 -2.8916 0.2198 0.2198 2.1359 2.1359 2.4308 2.4308 2.7333 2.7333 3.0184 3.0184 3.2826 3.2826 5.1611 5.1611 5.6824 5.6824 6.4582 6.4582 6.5917 6.5917 6.7740 6.7740 7.5189 7.5189 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 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 = 0.4000-0.2219 0.2533 ( 8834 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9193 -10.9193 -10.8949 -10.8949 -10.8141 -10.8141 -10.7701 -10.7701 -10.6675 -10.6675 -10.6450 -10.6450 -10.6132 -10.6132 -10.5975 -10.5975 -10.5360 -10.5360 -10.5251 -10.5251 -10.4788 -10.4788 -10.4633 -10.4633 -6.0763 -6.0763 -5.5021 -5.5021 -3.2800 -3.2800 -3.2760 -3.2760 -2.9655 -2.9655 -2.9073 -2.9073 -2.8880 -2.8880 0.2422 0.2422 2.0706 2.0706 2.4471 2.4471 2.7281 2.7281 2.9786 2.9786 3.2991 3.2991 5.3351 5.3351 5.7953 5.7953 6.2681 6.2681 6.5362 6.5362 6.7481 6.7481 7.3846 7.3846 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 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 = 0.4000-0.2219-1.3064 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.4000-0.2219-0.9165 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5441 7.5441 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 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 = 0.4000 0.1263-0.7021 ( 8825 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9167 -10.9167 -10.9019 -10.9019 -10.8265 -10.8265 -10.8064 -10.8064 -10.6661 -10.6661 -10.6541 -10.6541 -10.6138 -10.6138 -10.5845 -10.5845 -10.5333 -10.5333 -10.5224 -10.5224 -10.4782 -10.4782 -10.4564 -10.4564 -6.0357 -6.0357 -5.4506 -5.4506 -3.2805 -3.2805 -3.2726 -3.2726 -2.9661 -2.9661 -2.9075 -2.9075 -2.8747 -2.8747 0.3218 0.3218 1.8937 1.8937 2.4161 2.4161 2.6851 2.6851 2.7568 2.7568 3.3429 3.3429 5.4294 5.4294 5.6780 5.6780 6.1432 6.1432 6.4769 6.4769 6.9514 6.9514 7.2678 7.2678 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 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 = 0.4000 0.1263-0.3121 ( 8834 PWs) bands (ev): -27.1935 -27.1935 -27.1882 -27.1882 -27.0993 -27.0993 -27.0865 -27.0865 -10.9193 -10.9193 -10.8949 -10.8949 -10.8141 -10.8141 -10.7701 -10.7701 -10.6675 -10.6675 -10.6450 -10.6450 -10.6132 -10.6132 -10.5975 -10.5975 -10.5360 -10.5360 -10.5251 -10.5251 -10.4788 -10.4788 -10.4633 -10.4633 -6.0763 -6.0763 -5.5021 -5.5021 -3.2800 -3.2800 -3.2760 -3.2760 -2.9655 -2.9655 -2.9073 -2.9073 -2.8880 -2.8880 0.2422 0.2422 2.0706 2.0706 2.4471 2.4471 2.7281 2.7281 2.9786 2.9786 3.2991 3.2991 5.3351 5.3351 5.7953 5.7953 6.2681 6.2681 6.5362 6.5362 6.7481 6.7481 7.3845 7.3846 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 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 = 0.4000 0.1263 0.0778 ( 8829 PWs) bands (ev): -27.1945 -27.1945 -27.1884 -27.1884 -27.1001 -27.1001 -27.0848 -27.0848 -10.9191 -10.9191 -10.8935 -10.8935 -10.7991 -10.7991 -10.7527 -10.7527 -10.6662 -10.6662 -10.6409 -10.6409 -10.6180 -10.6180 -10.6037 -10.6037 -10.5405 -10.5405 -10.5121 -10.5121 -10.4940 -10.4940 -10.4628 -10.4628 -6.0958 -6.0958 -5.5425 -5.5425 -3.2797 -3.2797 -3.2775 -3.2775 -2.9651 -2.9651 -2.9072 -2.9072 -2.8936 -2.8936 0.2153 0.2153 2.0222 2.0222 2.6435 2.6435 2.7670 2.7670 3.1703 3.1703 3.3106 3.3106 4.9694 4.9694 5.5856 5.5856 6.4052 6.4052 6.4524 6.4524 7.1927 7.1927 7.3591 7.3591 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 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 = 0.4000 0.1263-1.4819 ( 8841 PWs) bands (ev): -27.1934 -27.1934 -27.1883 -27.1883 -27.0994 -27.0994 -27.0865 -27.0865 -10.9188 -10.9188 -10.8954 -10.8954 -10.8119 -10.8119 -10.7723 -10.7723 -10.6690 -10.6690 -10.6441 -10.6441 -10.6140 -10.6140 -10.5965 -10.5965 -10.5328 -10.5328 -10.5280 -10.5280 -10.4775 -10.4775 -10.4649 -10.4649 -6.0665 -6.0665 -5.5155 -5.5155 -3.2800 -3.2800 -3.2750 -3.2750 -2.9655 -2.9655 -2.9073 -2.9073 -2.8842 -2.8842 0.2602 0.2602 2.0493 2.0493 2.3891 2.3891 2.7368 2.7368 3.0078 3.0078 3.2796 3.2796 5.4792 5.4792 5.8976 5.8976 6.3285 6.3285 6.3650 6.3650 6.6661 6.6661 7.2018 7.2019 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 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 = 0.4000 0.1263-1.0920 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1886 -27.1886 -27.0971 -27.0971 -27.0902 -27.0902 -10.9155 -10.9155 -10.9027 -10.9027 -10.8247 -10.8247 -10.8086 -10.8086 -10.6690 -10.6690 -10.6521 -10.6521 -10.6132 -10.6132 -10.5849 -10.5849 -10.5323 -10.5323 -10.5222 -10.5222 -10.4787 -10.4787 -10.4565 -10.4565 -6.0300 -6.0300 -5.4586 -5.4586 -3.2805 -3.2805 -3.2720 -3.2720 -2.9661 -2.9661 -2.9075 -2.9075 -2.8722 -2.8722 0.3292 0.3292 1.9505 1.9505 2.2627 2.2627 2.7384 2.7384 2.7831 2.7831 3.3301 3.3301 5.3915 5.3915 5.7716 5.7716 6.1839 6.1839 6.5656 6.5656 6.8018 6.8018 7.2132 7.2132 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 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 = 0.4000-1.2664-0.0000 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0954 -27.0954 -27.0922 -27.0922 -10.9142 -10.9142 -10.9064 -10.9064 -10.8280 -10.8280 -10.8175 -10.8175 -10.6817 -10.6817 -10.6390 -10.6390 -10.6194 -10.6194 -10.5725 -10.5725 -10.5550 -10.5550 -10.4982 -10.4982 -10.4778 -10.4778 -10.4610 -10.4610 -6.0220 -6.0220 -5.4379 -5.4379 -3.2805 -3.2805 -3.2716 -3.2716 -2.9662 -2.9662 -2.9075 -2.9075 -2.8699 -2.8699 0.3496 0.3496 1.9914 1.9914 2.4109 2.4109 2.5256 2.5256 2.7485 2.7485 3.1934 3.1934 5.5347 5.5347 5.6713 5.6713 5.8289 5.8289 6.5720 6.5720 7.2576 7.2576 7.3291 7.3291 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 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 = 0.4000-1.2664 0.3899 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.4000-1.2664 0.7799 ( 8841 PWs) bands (ev): -27.1934 -27.1934 -27.1883 -27.1883 -27.0994 -27.0994 -27.0865 -27.0865 -10.9188 -10.9188 -10.8954 -10.8954 -10.8119 -10.8119 -10.7723 -10.7723 -10.6690 -10.6690 -10.6441 -10.6441 -10.6140 -10.6140 -10.5965 -10.5965 -10.5328 -10.5328 -10.5280 -10.5280 -10.4775 -10.4775 -10.4649 -10.4649 -6.0665 -6.0665 -5.5155 -5.5155 -3.2800 -3.2800 -3.2750 -3.2750 -2.9655 -2.9655 -2.9073 -2.9073 -2.8842 -2.8842 0.2602 0.2602 2.0493 2.0493 2.3891 2.3891 2.7368 2.7368 3.0078 3.0078 3.2796 3.2796 5.4792 5.4792 5.8976 5.8976 6.3285 6.3285 6.3650 6.3650 6.6661 6.6661 7.2018 7.2019 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 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 = 0.4000-1.2664-0.7799 ( 8841 PWs) bands (ev): -27.1934 -27.1934 -27.1883 -27.1883 -27.0994 -27.0994 -27.0865 -27.0865 -10.9188 -10.9188 -10.8954 -10.8954 -10.8119 -10.8119 -10.7723 -10.7723 -10.6690 -10.6690 -10.6441 -10.6441 -10.6140 -10.6140 -10.5965 -10.5965 -10.5328 -10.5328 -10.5280 -10.5280 -10.4775 -10.4775 -10.4649 -10.4649 -6.0665 -6.0665 -5.5155 -5.5155 -3.2800 -3.2800 -3.2750 -3.2750 -2.9655 -2.9655 -2.9073 -2.9073 -2.8842 -2.8842 0.2602 0.2602 2.0493 2.0493 2.3891 2.3891 2.7368 2.7368 3.0078 3.0078 3.2796 3.2796 5.4792 5.4792 5.8976 5.8976 6.3285 6.3285 6.3650 6.3650 6.6661 6.6661 7.2018 7.2019 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 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 = 0.4000-1.2664-0.3899 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.4000-0.9182-0.1755 ( 8810 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9160 -10.9160 -10.9063 -10.9063 -10.8274 -10.8274 -10.8158 -10.8158 -10.6813 -10.6813 -10.6379 -10.6379 -10.6189 -10.6189 -10.5792 -10.5792 -10.5517 -10.5517 -10.4956 -10.4956 -10.4780 -10.4780 -10.4626 -10.4626 -6.0296 -6.0296 -5.4267 -5.4267 -3.2805 -3.2805 -3.2724 -3.2724 -2.9662 -2.9662 -2.9076 -2.9076 -2.8734 -2.8734 0.3235 0.3235 2.0130 2.0130 2.3908 2.3908 2.5587 2.5587 2.8500 2.8500 3.1485 3.1485 5.2006 5.2006 5.7733 5.7733 6.1619 6.1619 6.3372 6.3372 7.1025 7.1026 7.4572 7.4572 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 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 = 0.4000-0.9182 0.2144 ( 8804 PWs) bands (ev): -27.1903 -27.1903 -27.1890 -27.1890 -27.0955 -27.0955 -27.0922 -27.0922 -10.9148 -10.9148 -10.9064 -10.9064 -10.8279 -10.8279 -10.8167 -10.8167 -10.6814 -10.6814 -10.6392 -10.6392 -10.6188 -10.6188 -10.5752 -10.5752 -10.5536 -10.5536 -10.4973 -10.4973 -10.4778 -10.4778 -10.4616 -10.4616 -6.0249 -6.0249 -5.4336 -5.4336 -3.2805 -3.2805 -3.2719 -3.2719 -2.9662 -2.9662 -2.9075 -2.9075 -2.8712 -2.8712 0.3391 0.3391 2.0364 2.0364 2.3202 2.3202 2.5362 2.5362 2.8527 2.8527 3.1631 3.1631 5.3403 5.3403 5.7131 5.7131 6.0259 6.0259 6.4747 6.4747 7.0846 7.0846 7.5441 7.5441 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 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 = 0.4000-0.9182 0.6043 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1886 -27.1886 -27.0971 -27.0971 -27.0902 -27.0902 -10.9155 -10.9155 -10.9027 -10.9027 -10.8247 -10.8247 -10.8086 -10.8086 -10.6690 -10.6690 -10.6521 -10.6521 -10.6132 -10.6132 -10.5849 -10.5849 -10.5323 -10.5323 -10.5222 -10.5222 -10.4787 -10.4787 -10.4565 -10.4565 -6.0300 -6.0300 -5.4586 -5.4586 -3.2805 -3.2805 -3.2720 -3.2720 -2.9661 -2.9661 -2.9075 -2.9075 -2.8722 -2.8722 0.3292 0.3292 1.9505 1.9505 2.2627 2.2627 2.7384 2.7384 2.7831 2.7831 3.3301 3.3301 5.3915 5.3915 5.7716 5.7716 6.1839 6.1839 6.5656 6.5656 6.8018 6.8018 7.2132 7.2132 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 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 = 0.4000-0.9182-0.9554 ( 8840 PWs) bands (ev): -27.1918 -27.1918 -27.1884 -27.1884 -27.0977 -27.0977 -27.0893 -27.0893 -10.9166 -10.9166 -10.9008 -10.9008 -10.8248 -10.8248 -10.7988 -10.7988 -10.6758 -10.6758 -10.6423 -10.6423 -10.6170 -10.6170 -10.5815 -10.5815 -10.5472 -10.5472 -10.5110 -10.5110 -10.4744 -10.4744 -10.4633 -10.4633 -6.0387 -6.0387 -5.4673 -5.4673 -3.2803 -3.2803 -3.2728 -3.2728 -2.9660 -2.9660 -2.9074 -2.9074 -2.8753 -2.8753 0.3093 0.3093 2.0633 2.0633 2.2739 2.2739 2.6433 2.6433 2.8660 2.8660 3.2403 3.2403 5.5047 5.5047 5.9195 5.9195 5.9951 5.9951 6.5033 6.5033 7.1064 7.1064 7.2031 7.2031 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 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 = 0.4000-0.9182-0.5654 ( 8834 PWs) bands (ev): -27.1914 -27.1914 -27.1885 -27.1885 -27.0971 -27.0971 -27.0902 -27.0902 -10.9147 -10.9147 -10.9052 -10.9052 -10.8244 -10.8244 -10.8062 -10.8062 -10.6700 -10.6700 -10.6517 -10.6517 -10.6102 -10.6102 -10.5915 -10.5915 -10.5289 -10.5289 -10.5196 -10.5196 -10.4798 -10.4798 -10.4582 -10.4582 -6.0378 -6.0378 -5.4472 -5.4472 -3.2805 -3.2805 -3.2729 -3.2729 -2.9661 -2.9661 -2.9075 -2.9075 -2.8756 -2.8756 0.3020 0.3020 1.9633 1.9633 2.2997 2.2997 2.7592 2.7592 2.8234 2.8234 3.3096 3.3096 5.1938 5.1938 5.8812 5.8812 6.1726 6.1726 6.3378 6.3378 7.0403 7.0403 7.3774 7.3774 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 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 3.6615 ev ! total energy = -424.56903434 Ry Harris-Foulkes estimate = -424.56903433 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.58327489 Ry hartree contribution = 141.65866968 Ry xc contribution = -115.21107355 Ry ewald contribution = -216.43335558 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K4ZnAs2.save init_run : 12.88s CPU 13.11s WALL ( 1 calls) electrons : 295.96s CPU 298.90s WALL ( 1 calls) Called by init_run: wfcinit : 12.24s CPU 12.35s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 246.50s CPU 248.11s WALL ( 10 calls) sum_band : 47.72s CPU 48.49s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.17s CPU 0.17s WALL ( 10 calls) newd : 1.49s CPU 2.07s WALL ( 10 calls) mix_rho : 0.10s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.68s WALL ( 1323 calls) cegterg : 237.99s CPU 239.28s WALL ( 630 calls) Called by sum_band: sum_band:bec : 3.61s CPU 3.62s WALL ( 630 calls) addusdens : 0.96s CPU 1.57s WALL ( 10 calls) Called by *egterg: h_psi : 207.18s CPU 208.38s WALL ( 2769 calls) s_psi : 5.84s CPU 5.94s WALL ( 2769 calls) g_psi : 0.23s CPU 0.21s WALL ( 2076 calls) cdiaghg : 20.65s CPU 20.89s WALL ( 2643 calls) cegterg:over : 4.87s CPU 4.81s WALL ( 2076 calls) cegterg:upda : 4.20s CPU 4.06s WALL ( 2076 calls) cegterg:last : 1.76s CPU 1.78s WALL ( 630 calls) cdiaghg:chol : 1.19s CPU 1.24s WALL ( 2643 calls) cdiaghg:inve : 0.77s CPU 0.77s WALL ( 2643 calls) cdiaghg:para : 1.31s CPU 1.33s WALL ( 5286 calls) Called by h_psi: h_psi:vloc : 194.25s CPU 195.30s WALL ( 2769 calls) h_psi:vnl : 12.58s CPU 12.71s WALL ( 2769 calls) add_vuspsi : 6.50s CPU 6.64s WALL ( 2769 calls) General routines calbec : 8.29s CPU 8.26s WALL ( 3399 calls) fft : 0.34s CPU 0.37s WALL ( 304 calls) ffts : 0.06s CPU 0.05s WALL ( 80 calls) fftw : 214.44s CPU 216.08s WALL ( 549228 calls) interpolate : 0.14s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 46.09s CPU 46.42s WALL ( 549612 calls) PWSCF : 5m17.14s CPU 5m24.43s WALL This run was terminated on: 19:23:12 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=