Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:51:12 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 31 9 1928 1440 212 Max 39 32 10 1936 1467 219 Sum 2789 2301 651 139137 104659 15567 bravais-lattice index = 14 lattice parameter (alat) = 10.6176 a.u. unit-cell volume = 1412.6349 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.617572 celldm(2)= 1.000000 celldm(3)= 1.374191 celldm(4)= 0.354339 celldm(5)= 0.354339 celldm(6)= 0.290065 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.290065 0.957007 0.000000 ) a(3) = ( 0.486930 0.361218 1.233216 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.303096 -0.306066 ) b(2) = ( 0.000000 1.044925 -0.306066 ) b(3) = ( 0.000000 0.000000 0.810888 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 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 Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2027219), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4054439), wk = 0.0100000 k( 4) = ( 0.0000000 0.2089849 -0.0612132), wk = 0.0200000 k( 5) = ( 0.0000000 0.2089849 0.1415087), wk = 0.0200000 k( 6) = ( 0.0000000 0.2089849 -0.4666571), wk = 0.0200000 k( 7) = ( 0.0000000 0.2089849 -0.2639352), wk = 0.0200000 k( 8) = ( 0.0000000 0.4179698 -0.1224265), wk = 0.0200000 k( 9) = ( 0.0000000 0.4179698 0.0802955), wk = 0.0200000 k( 10) = ( 0.0000000 0.4179698 -0.5278703), wk = 0.0200000 k( 11) = ( 0.0000000 0.4179698 -0.3251484), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0606193 -0.0612132), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0606193 0.1415087), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0606193 -0.4666571), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0606193 -0.2639352), wk = 0.0200000 k( 16) = ( 0.2000000 0.1483657 -0.1224265), wk = 0.0200000 k( 17) = ( 0.2000000 0.1483657 0.0802955), wk = 0.0200000 k( 18) = ( 0.2000000 0.1483657 -0.5278703), wk = 0.0200000 k( 19) = ( 0.2000000 0.1483657 -0.3251484), wk = 0.0200000 k( 20) = ( 0.2000000 0.3573506 -0.1836397), wk = 0.0200000 k( 21) = ( 0.2000000 0.3573506 0.0190822), wk = 0.0200000 k( 22) = ( 0.2000000 0.3573506 -0.5890836), wk = 0.0200000 k( 23) = ( 0.2000000 0.3573506 -0.3863616), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4785891 0.0612132), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4785891 0.2639352), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4785891 -0.3442306), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4785891 -0.1415087), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2696042 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2696042 0.2027219), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2696042 -0.4054439), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2696042 -0.2027219), wk = 0.0200000 k( 32) = ( 0.4000000 -0.1212385 -0.1224265), wk = 0.0200000 k( 33) = ( 0.4000000 -0.1212385 0.0802955), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1212385 -0.5278703), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1212385 -0.3251484), wk = 0.0200000 k( 36) = ( 0.4000000 0.0877464 -0.1836397), wk = 0.0200000 k( 37) = ( 0.4000000 0.0877464 0.0190822), wk = 0.0200000 k( 38) = ( 0.4000000 0.0877464 -0.5890836), wk = 0.0200000 k( 39) = ( 0.4000000 0.0877464 -0.3863616), wk = 0.0200000 k( 40) = ( 0.4000000 0.2967313 -0.2448529), wk = 0.0200000 k( 41) = ( 0.4000000 0.2967313 -0.0421310), wk = 0.0200000 k( 42) = ( 0.4000000 0.2967313 -0.6502968), wk = 0.0200000 k( 43) = ( 0.4000000 0.2967313 -0.4475749), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5392084 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5392084 0.2027219), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5392084 -0.4054439), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5392084 -0.2027219), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3302234 -0.0612132), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3302234 0.1415087), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3302234 -0.4666571), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3302234 -0.2639352), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 139137 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 104659 G-vectors FFT dimensions: ( 60, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 376, 128) NL pseudopotentials 0.67 Mb ( 188, 234) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1932) G-vector shells 0.01 Mb ( 1895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 376, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 0.91 Mb ( 234, 2, 128) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 105.98596, renormalised to 106.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 88.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 45.2 secs total energy = -801.41029077 Ry Harris-Foulkes estimate = -803.21319590 Ry estimated scf accuracy < 2.39776075 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.2 total cpu time spent up to now is 90.0 secs total energy = -801.56759604 Ry Harris-Foulkes estimate = -803.45095411 Ry estimated scf accuracy < 4.23001413 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.1 total cpu time spent up to now is 126.2 secs total energy = -802.51976444 Ry Harris-Foulkes estimate = -802.57156206 Ry estimated scf accuracy < 0.13176329 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 158.8 secs total energy = -802.53030427 Ry Harris-Foulkes estimate = -802.53911221 Ry estimated scf accuracy < 0.01978172 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 4.7 total cpu time spent up to now is 201.7 secs total energy = -802.53420253 Ry Harris-Foulkes estimate = -802.53568375 Ry estimated scf accuracy < 0.00321954 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 2.8 total cpu time spent up to now is 236.5 secs total energy = -802.53488599 Ry Harris-Foulkes estimate = -802.53507685 Ry estimated scf accuracy < 0.00047335 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 264.6 secs total energy = -802.53493275 Ry Harris-Foulkes estimate = -802.53495512 Ry estimated scf accuracy < 0.00004708 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 3.1 total cpu time spent up to now is 299.0 secs total energy = -802.53494401 Ry Harris-Foulkes estimate = -802.53494402 Ry estimated scf accuracy < 0.00000102 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 338.9 secs total energy = -802.53494426 Ry Harris-Foulkes estimate = -802.53494444 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 370.4 secs total energy = -802.53494432 Ry Harris-Foulkes estimate = -802.53494435 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-11, avg # of iterations = 2.4 total cpu time spent up to now is 403.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13065 PWs) bands (ev): -46.2775 -46.2775 -20.7718 -20.7718 -20.2220 -20.2220 -20.1483 -20.1483 -19.9897 -19.9897 -19.9170 -19.9170 -19.7088 -19.7088 -19.6409 -19.6409 -19.4565 -19.4565 -19.4329 -19.4329 -19.4006 -19.4006 -19.3213 -19.3213 -18.2740 -18.2740 -18.1022 -18.1022 -18.0135 -18.0135 -3.8682 -3.8682 -3.7288 -3.7288 -3.6244 -3.6244 -3.1039 -3.1039 -3.0803 -3.0803 -2.9480 -2.9480 -2.8596 -2.8596 -2.8270 -2.8270 -2.6896 -2.6896 -2.6727 -2.6727 -2.5163 -2.5163 -2.3462 -2.3462 -2.0846 -2.0846 -1.9902 -1.9902 -1.9069 -1.9069 -1.7795 -1.7795 -1.6712 -1.6712 -1.5303 -1.5303 -1.3572 -1.3572 -0.9423 -0.9423 -0.9373 -0.9373 -0.7989 -0.7989 -0.7014 -0.7014 -0.6557 -0.6557 -0.6204 -0.6204 -0.5150 -0.5150 -0.4906 -0.4906 -0.3937 -0.3937 -0.2794 -0.2794 -0.2364 -0.2364 -0.2224 -0.2224 -0.1886 -0.1886 -0.1266 -0.1266 -0.0976 -0.0976 0.0618 0.0618 0.2089 0.2089 0.4828 0.4828 0.7754 0.7754 6.4090 6.4090 6.8530 6.8530 7.0685 7.0685 7.1606 7.1606 7.2527 7.2527 7.8834 7.8834 8.3183 8.3183 8.7824 8.7824 9.1042 9.1042 10.8915 10.8915 11.0898 11.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2027 ( 13069 PWs) bands (ev): -46.2775 -46.2775 -20.7091 -20.7091 -20.3093 -20.3093 -20.1481 -20.1481 -19.9975 -19.9975 -19.9070 -19.9070 -19.6903 -19.6903 -19.6456 -19.6456 -19.4512 -19.4512 -19.4360 -19.4360 -19.3967 -19.3967 -19.3218 -19.3218 -18.2742 -18.2742 -18.1022 -18.1022 -18.0136 -18.0136 -4.0281 -4.0281 -3.6924 -3.6924 -3.5542 -3.5542 -3.3201 -3.3201 -3.2848 -3.2848 -2.8895 -2.8895 -2.8663 -2.8663 -2.6879 -2.6879 -2.6493 -2.6493 -2.4454 -2.4454 -2.2796 -2.2796 -2.2080 -2.2080 -2.1594 -2.1594 -2.0289 -2.0289 -1.9155 -1.9155 -1.8691 -1.8691 -1.6222 -1.6222 -1.4609 -1.4609 -1.2280 -1.2280 -1.1606 -1.1606 -0.8233 -0.8233 -0.7609 -0.7609 -0.7064 -0.7064 -0.6420 -0.6420 -0.5997 -0.5997 -0.5661 -0.5661 -0.4952 -0.4952 -0.4394 -0.4394 -0.3541 -0.3541 -0.3222 -0.3222 -0.2877 -0.2877 -0.2706 -0.2706 -0.1465 -0.1465 -0.1174 -0.1174 0.0476 0.0476 0.2674 0.2674 0.5132 0.5132 0.7872 0.7872 6.4988 6.4988 6.8433 6.8433 7.0545 7.0545 7.0959 7.0959 7.2500 7.2500 7.7034 7.7034 8.3619 8.3619 9.0011 9.0011 9.2786 9.2786 10.1380 10.1380 11.1448 11.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4054 ( 13110 PWs) bands (ev): -46.2775 -46.2775 -20.5997 -20.5997 -20.4408 -20.4408 -20.1480 -20.1480 -20.0008 -20.0008 -19.9003 -19.9003 -19.6839 -19.6839 -19.6408 -19.6408 -19.4455 -19.4455 -19.4405 -19.4405 -19.3932 -19.3932 -19.3218 -19.3218 -18.2745 -18.2745 -18.1023 -18.1023 -18.0137 -18.0137 -3.9846 -3.9846 -3.9145 -3.9145 -3.6502 -3.6502 -3.4150 -3.4150 -3.1350 -3.1350 -2.9067 -2.9067 -2.8102 -2.8102 -2.6153 -2.6153 -2.5339 -2.5339 -2.3424 -2.3424 -2.2919 -2.2919 -2.2148 -2.2148 -2.1075 -2.1075 -2.0572 -2.0572 -1.9623 -1.9623 -1.7926 -1.7926 -1.4241 -1.4241 -1.3282 -1.3282 -1.2685 -1.2685 -1.1756 -1.1756 -0.8226 -0.8226 -0.8047 -0.8047 -0.7768 -0.7768 -0.6693 -0.6693 -0.6542 -0.6542 -0.5692 -0.5692 -0.5105 -0.5105 -0.4516 -0.4516 -0.4159 -0.4159 -0.4081 -0.4081 -0.3684 -0.3684 -0.3329 -0.3329 -0.1221 -0.1221 -0.1049 -0.1049 0.0353 0.0353 0.3031 0.3031 0.5353 0.5353 0.7995 0.7995 6.6270 6.6270 6.8393 6.8393 6.9379 6.9379 7.0917 7.0917 7.1646 7.1646 7.5774 7.5774 8.8634 8.8634 9.1525 9.1525 9.2080 9.2080 9.4652 9.4652 11.1622 11.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.0612 ( 13062 PWs) bands (ev): -46.2775 -46.2775 -20.7772 -20.7772 -20.2346 -20.2346 -20.1166 -20.1166 -19.9916 -19.9916 -19.9008 -19.9008 -19.6842 -19.6842 -19.6450 -19.6450 -19.4767 -19.4767 -19.4330 -19.4330 -19.4219 -19.4219 -19.3254 -19.3254 -18.2757 -18.2757 -18.1086 -18.1086 -18.0151 -18.0151 -3.8550 -3.8550 -3.6856 -3.6856 -3.5457 -3.5457 -3.2709 -3.2709 -3.0079 -3.0079 -2.9476 -2.9476 -2.9181 -2.9181 -2.7815 -2.7815 -2.6963 -2.6963 -2.6423 -2.6423 -2.4642 -2.4642 -2.2709 -2.2709 -2.0363 -2.0363 -1.9108 -1.9108 -1.8612 -1.8612 -1.8013 -1.8013 -1.6696 -1.6696 -1.4393 -1.4393 -1.3491 -1.3491 -1.0123 -1.0123 -0.9594 -0.9594 -0.8028 -0.8028 -0.7849 -0.7849 -0.6646 -0.6646 -0.6017 -0.6017 -0.5477 -0.5477 -0.5196 -0.5196 -0.4234 -0.4234 -0.3689 -0.3689 -0.2847 -0.2847 -0.2673 -0.2673 -0.2361 -0.2361 -0.1470 -0.1470 -0.0799 -0.0799 0.0078 0.0078 0.1708 0.1708 0.5733 0.5733 0.6886 0.6886 6.4073 6.4073 6.8510 6.8510 7.0548 7.0548 7.1665 7.1665 7.5773 7.5773 7.8742 7.8742 8.4118 8.4118 8.6762 8.6762 9.2918 9.2918 10.4661 10.4661 10.9949 10.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090 0.1415 ( 13070 PWs) bands (ev): -46.2775 -46.2775 -20.7192 -20.7192 -20.3120 -20.3120 -20.1183 -20.1183 -19.9870 -19.9870 -19.9115 -19.9115 -19.6723 -19.6723 -19.6244 -19.6244 -19.4769 -19.4769 -19.4414 -19.4414 -19.4230 -19.4230 -19.3237 -19.3237 -18.2761 -18.2761 -18.1089 -18.1089 -18.0151 -18.0151 -3.9884 -3.9884 -3.6634 -3.6634 -3.5479 -3.5479 -3.3503 -3.3503 -3.2944 -3.2944 -2.8890 -2.8890 -2.7342 -2.7342 -2.6712 -2.6712 -2.6134 -2.6134 -2.4223 -2.4223 -2.3483 -2.3483 -2.2628 -2.2628 -2.1498 -2.1498 -1.9167 -1.9167 -1.8327 -1.8327 -1.7885 -1.7885 -1.6480 -1.6480 -1.5154 -1.5154 -1.3794 -1.3794 -1.0680 -1.0680 -0.8192 -0.8192 -0.7590 -0.7590 -0.7259 -0.7259 -0.6488 -0.6488 -0.6383 -0.6383 -0.5919 -0.5919 -0.5385 -0.5385 -0.4830 -0.4830 -0.4125 -0.4125 -0.3667 -0.3667 -0.2909 -0.2909 -0.2491 -0.2491 -0.1745 -0.1745 -0.0872 -0.0872 0.0106 0.0106 0.2285 0.2285 0.5599 0.5599 0.6625 0.6625 6.5030 6.5030 6.8372 6.8372 7.0448 7.0448 7.0895 7.0895 7.4830 7.4830 7.6706 7.6706 8.4059 8.4059 8.9342 8.9342 9.4585 9.4585 10.4265 10.4265 10.9489 10.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.4667 ( 13084 PWs) bands (ev): -46.2775 -46.2775 -20.6186 -20.6186 -20.4322 -20.4322 -20.1182 -20.1182 -19.9869 -19.9869 -19.9149 -19.9149 -19.6584 -19.6584 -19.6199 -19.6199 -19.4792 -19.4792 -19.4451 -19.4451 -19.4170 -19.4170 -19.3218 -19.3218 -18.2764 -18.2764 -18.1091 -18.1091 -18.0151 -18.0151 -3.9265 -3.9265 -3.8584 -3.8584 -3.6559 -3.6559 -3.4565 -3.4565 -3.1942 -3.1942 -2.9045 -2.9045 -2.6845 -2.6845 -2.5795 -2.5795 -2.4983 -2.4983 -2.4076 -2.4076 -2.2280 -2.2280 -2.2012 -2.2012 -2.1221 -2.1221 -1.9762 -1.9762 -1.9262 -1.9262 -1.7100 -1.7100 -1.4958 -1.4958 -1.4600 -1.4600 -1.3348 -1.3348 -1.0648 -1.0648 -0.9062 -0.9062 -0.8108 -0.8108 -0.7857 -0.7857 -0.7198 -0.7198 -0.6525 -0.6525 -0.5917 -0.5917 -0.5338 -0.5338 -0.4846 -0.4846 -0.4509 -0.4509 -0.4042 -0.4042 -0.3217 -0.3217 -0.2623 -0.2623 -0.1908 -0.1908 -0.0826 -0.0826 -0.0044 -0.0044 0.2656 0.2656 0.5686 0.5686 0.6461 0.6461 6.6314 6.6314 6.8305 6.8305 6.9256 6.9256 7.0891 7.0891 7.3784 7.3784 7.5386 7.5386 8.7553 8.7553 9.2070 9.2070 9.4814 9.4814 9.7044 9.7044 10.7924 10.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2090-0.2639 ( 13084 PWs) bands (ev): -46.2775 -46.2775 -20.7152 -20.7152 -20.3175 -20.3175 -20.1174 -20.1174 -19.9930 -19.9930 -19.9035 -19.9035 -19.6674 -19.6674 -19.6398 -19.6398 -19.4799 -19.4799 -19.4368 -19.4368 -19.4159 -19.4159 -19.3230 -19.3230 -18.2761 -18.2761 -18.1089 -18.1089 -18.0152 -18.0152 -3.9092 -3.9092 -3.7420 -3.7420 -3.5685 -3.5685 -3.3381 -3.3381 -3.3022 -3.3022 -2.9396 -2.9396 -2.7719 -2.7719 -2.7064 -2.7064 -2.5332 -2.5332 -2.4270 -2.4270 -2.2834 -2.2834 -2.2360 -2.2360 -2.0876 -2.0876 -2.0052 -2.0052 -1.9058 -1.9058 -1.8227 -1.8227 -1.5861 -1.5861 -1.3588 -1.3588 -1.2973 -1.2973 -1.1608 -1.1608 -0.8626 -0.8626 -0.8069 -0.8069 -0.7628 -0.7628 -0.7167 -0.7167 -0.6090 -0.6090 -0.5632 -0.5632 -0.5266 -0.5266 -0.4536 -0.4536 -0.4212 -0.4212 -0.3777 -0.3777 -0.2959 -0.2959 -0.2203 -0.2203 -0.2047 -0.2047 -0.0728 -0.0728 -0.0095 -0.0095 0.2262 0.2262 0.5779 0.5779 0.6680 0.6680 6.4915 6.4915 6.8377 6.8377 7.0505 7.0505 7.1029 7.1029 7.5224 7.5224 7.6763 7.6763 8.5751 8.5751 8.9457 8.9457 9.4323 9.4323 9.9265 9.9265 10.9167 10.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.1224 ( 13086 PWs) bands (ev): -46.2775 -46.2775 -20.7861 -20.7861 -20.2432 -20.2432 -20.0729 -20.0729 -19.9758 -19.9758 -19.9118 -19.9118 -19.6273 -19.6273 -19.6014 -19.6014 -19.5336 -19.5336 -19.4936 -19.4936 -19.4351 -19.4351 -19.3216 -19.3216 -18.2791 -18.2791 -18.1193 -18.1193 -18.0171 -18.0171 -3.8863 -3.8863 -3.5994 -3.5994 -3.3436 -3.3436 -3.2870 -3.2870 -3.0551 -3.0551 -3.0268 -3.0268 -2.9841 -2.9841 -2.8638 -2.8638 -2.7644 -2.7644 -2.3932 -2.3932 -2.2398 -2.2398 -2.1608 -2.1608 -2.0785 -2.0785 -1.9300 -1.9300 -1.8781 -1.8781 -1.6984 -1.6984 -1.5260 -1.5260 -1.3767 -1.3767 -1.2039 -1.2039 -1.1933 -1.1933 -1.0525 -1.0525 -0.9710 -0.9710 -0.7700 -0.7700 -0.7435 -0.7435 -0.6385 -0.6385 -0.5678 -0.5678 -0.5204 -0.5204 -0.4800 -0.4800 -0.4260 -0.4260 -0.3692 -0.3692 -0.3463 -0.3463 -0.2727 -0.2727 -0.2234 -0.2234 -0.1364 -0.1364 -0.0060 -0.0060 0.1184 0.1184 0.5786 0.5786 0.6679 0.6679 6.4026 6.4026 6.8488 6.8488 7.0331 7.0331 7.1788 7.1788 7.8080 7.8080 8.3240 8.3240 8.5419 8.5419 8.6509 8.6509 9.5236 9.5236 10.0273 10.0273 10.7435 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180 0.0803 ( 13081 PWs) bands (ev): -46.2775 -46.2775 -20.7313 -20.7313 -20.3158 -20.3158 -20.0737 -20.0737 -19.9857 -19.9857 -19.8956 -19.8956 -19.6319 -19.6319 -19.5873 -19.5873 -19.5433 -19.5433 -19.4848 -19.4848 -19.4262 -19.4262 -19.3288 -19.3288 -18.2796 -18.2796 -18.1198 -18.1198 -18.0171 -18.0171 -3.9062 -3.9062 -3.6670 -3.6670 -3.5263 -3.5263 -3.3769 -3.3769 -3.1580 -3.1580 -2.9689 -2.9689 -2.7534 -2.7534 -2.6210 -2.6210 -2.5397 -2.5397 -2.4735 -2.4735 -2.3553 -2.3553 -2.1798 -2.1798 -2.0835 -2.0835 -1.9459 -1.9459 -1.8078 -1.8078 -1.6433 -1.6433 -1.5141 -1.5141 -1.4277 -1.4277 -1.3609 -1.3609 -1.1617 -1.1617 -0.9268 -0.9268 -0.8785 -0.8785 -0.7811 -0.7811 -0.7309 -0.7309 -0.6209 -0.6209 -0.6037 -0.6037 -0.5530 -0.5530 -0.4925 -0.4925 -0.4579 -0.4579 -0.4083 -0.4083 -0.3535 -0.3535 -0.2949 -0.2949 -0.2101 -0.2101 -0.1394 -0.1394 -0.0250 -0.0250 0.1681 0.1681 0.4835 0.4835 0.6590 0.6590 6.5001 6.5001 6.8276 6.8276 7.0452 7.0452 7.0898 7.0898 7.5962 7.5962 8.1106 8.1106 8.4798 8.4798 8.9366 8.9366 9.6904 9.6904 10.0524 10.0524 10.9264 10.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.5279 ( 13073 PWs) bands (ev): -46.2775 -46.2775 -20.6453 -20.6453 -20.4187 -20.4187 -20.0727 -20.0727 -19.9851 -19.9851 -19.9013 -19.9013 -19.6215 -19.6215 -19.5700 -19.5700 -19.5528 -19.5528 -19.4784 -19.4784 -19.4341 -19.4341 -19.3270 -19.3270 -18.2802 -18.2802 -18.1204 -18.1204 -18.0172 -18.0172 -3.9434 -3.9434 -3.7405 -3.7405 -3.5338 -3.5338 -3.4145 -3.4145 -3.2188 -3.2188 -2.9514 -2.9514 -2.8240 -2.8240 -2.6386 -2.6386 -2.4678 -2.4678 -2.2700 -2.2700 -2.1607 -2.1607 -2.1176 -2.1176 -2.0645 -2.0645 -1.9607 -1.9607 -1.7680 -1.7680 -1.6359 -1.6359 -1.5621 -1.5621 -1.5000 -1.5000 -1.3542 -1.3542 -1.1651 -1.1651 -0.9786 -0.9786 -0.8876 -0.8876 -0.7431 -0.7431 -0.6860 -0.6860 -0.6633 -0.6633 -0.6034 -0.6034 -0.5693 -0.5693 -0.5216 -0.5216 -0.4530 -0.4530 -0.4216 -0.4216 -0.3667 -0.3667 -0.2834 -0.2834 -0.2218 -0.2218 -0.1681 -0.1681 -0.0246 -0.0246 0.2030 0.2030 0.4094 0.4094 0.6455 0.6455 6.6400 6.6400 6.8172 6.8172 6.9192 6.9192 7.0868 7.0868 7.4431 7.4431 7.9259 7.9259 8.5238 8.5238 9.2910 9.2910 9.7889 9.7889 10.0749 10.0749 10.7251 10.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4180-0.3251 ( 13097 PWs) bands (ev): -46.2775 -46.2775 -20.7292 -20.7292 -20.3187 -20.3187 -20.0721 -20.0721 -19.9728 -19.9728 -19.9191 -19.9191 -19.6108 -19.6108 -19.5935 -19.5935 -19.5389 -19.5389 -19.4868 -19.4868 -19.4424 -19.4424 -19.3203 -19.3203 -18.2796 -18.2796 -18.1199 -18.1199 -18.0171 -18.0171 -3.8384 -3.8384 -3.7244 -3.7244 -3.5589 -3.5589 -3.3801 -3.3801 -3.1588 -3.1588 -2.9720 -2.9720 -2.8066 -2.8066 -2.6282 -2.6282 -2.5223 -2.5223 -2.3881 -2.3881 -2.2921 -2.2921 -2.1912 -2.1912 -2.1091 -2.1091 -1.9266 -1.9266 -1.8343 -1.8343 -1.6177 -1.6177 -1.5384 -1.5384 -1.4496 -1.4496 -1.4127 -1.4127 -1.0463 -1.0463 -0.9637 -0.9637 -0.9257 -0.9257 -0.8533 -0.8533 -0.7039 -0.7039 -0.6061 -0.6061 -0.5799 -0.5799 -0.5508 -0.5508 -0.4776 -0.4776 -0.4473 -0.4473 -0.4084 -0.4084 -0.3336 -0.3336 -0.3139 -0.3139 -0.2182 -0.2182 -0.1674 -0.1674 -0.0077 -0.0077 0.1710 0.1710 0.4894 0.4894 0.6543 0.6543 6.4917 6.4917 6.8279 6.8279 7.0428 7.0428 7.1016 7.1016 7.5914 7.5914 8.0848 8.0848 8.5988 8.5988 9.0531 9.0531 9.6654 9.6654 10.1350 10.1350 10.4054 10.4054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0606-0.0612 ( 13062 PWs) bands (ev): -46.2775 -46.2775 -20.7772 -20.7772 -20.2346 -20.2346 -20.1166 -20.1166 -19.9916 -19.9916 -19.9008 -19.9008 -19.6842 -19.6842 -19.6450 -19.6450 -19.4767 -19.4767 -19.4330 -19.4330 -19.4219 -19.4219 -19.3254 -19.3254 -18.2757 -18.2757 -18.1086 -18.1086 -18.0151 -18.0151 -3.8550 -3.8550 -3.6856 -3.6856 -3.5457 -3.5457 -3.2709 -3.2709 -3.0079 -3.0079 -2.9476 -2.9476 -2.9181 -2.9181 -2.7815 -2.7815 -2.6963 -2.6963 -2.6423 -2.6423 -2.4642 -2.4642 -2.2709 -2.2709 -2.0363 -2.0363 -1.9108 -1.9108 -1.8612 -1.8612 -1.8013 -1.8013 -1.6696 -1.6696 -1.4393 -1.4393 -1.3491 -1.3491 -1.0123 -1.0123 -0.9594 -0.9594 -0.8028 -0.8028 -0.7849 -0.7849 -0.6646 -0.6646 -0.6017 -0.6017 -0.5477 -0.5477 -0.5196 -0.5196 -0.4234 -0.4234 -0.3689 -0.3689 -0.2847 -0.2847 -0.2673 -0.2673 -0.2361 -0.2361 -0.1470 -0.1470 -0.0799 -0.0799 0.0078 0.0078 0.1708 0.1708 0.5733 0.5733 0.6886 0.6886 6.4073 6.4073 6.8510 6.8510 7.0548 7.0548 7.1665 7.1665 7.5773 7.5773 7.8742 7.8742 8.4118 8.4118 8.6762 8.6762 9.2918 9.2918 10.4661 10.4661 10.9949 10.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0606 0.1415 ( 13070 PWs) bands (ev): -46.2775 -46.2775 -20.7192 -20.7192 -20.3120 -20.3120 -20.1183 -20.1183 -19.9870 -19.9870 -19.9115 -19.9115 -19.6723 -19.6723 -19.6244 -19.6244 -19.4769 -19.4769 -19.4414 -19.4414 -19.4230 -19.4230 -19.3237 -19.3237 -18.2761 -18.2761 -18.1089 -18.1089 -18.0151 -18.0151 -3.9884 -3.9884 -3.6634 -3.6634 -3.5479 -3.5479 -3.3503 -3.3503 -3.2944 -3.2944 -2.8890 -2.8890 -2.7342 -2.7342 -2.6712 -2.6712 -2.6134 -2.6134 -2.4223 -2.4223 -2.3483 -2.3483 -2.2628 -2.2628 -2.1498 -2.1498 -1.9167 -1.9167 -1.8327 -1.8327 -1.7885 -1.7885 -1.6480 -1.6480 -1.5154 -1.5154 -1.3794 -1.3794 -1.0680 -1.0680 -0.8192 -0.8192 -0.7590 -0.7590 -0.7259 -0.7259 -0.6488 -0.6488 -0.6383 -0.6383 -0.5919 -0.5919 -0.5385 -0.5385 -0.4830 -0.4830 -0.4125 -0.4125 -0.3667 -0.3667 -0.2909 -0.2909 -0.2491 -0.2491 -0.1745 -0.1745 -0.0872 -0.0872 0.0106 0.0106 0.2285 0.2285 0.5599 0.5599 0.6625 0.6625 6.5030 6.5030 6.8372 6.8372 7.0448 7.0448 7.0895 7.0895 7.4830 7.4830 7.6706 7.6706 8.4059 8.4059 8.9342 8.9342 9.4585 9.4585 10.4265 10.4265 10.9489 10.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0606-0.4667 ( 13084 PWs) bands (ev): -46.2775 -46.2775 -20.6186 -20.6186 -20.4322 -20.4322 -20.1182 -20.1182 -19.9869 -19.9869 -19.9149 -19.9149 -19.6584 -19.6584 -19.6199 -19.6199 -19.4792 -19.4792 -19.4451 -19.4451 -19.4170 -19.4170 -19.3218 -19.3218 -18.2764 -18.2764 -18.1091 -18.1091 -18.0151 -18.0151 -3.9265 -3.9265 -3.8584 -3.8584 -3.6559 -3.6559 -3.4565 -3.4565 -3.1942 -3.1942 -2.9045 -2.9045 -2.6845 -2.6845 -2.5795 -2.5795 -2.4983 -2.4983 -2.4076 -2.4076 -2.2280 -2.2280 -2.2012 -2.2012 -2.1221 -2.1221 -1.9762 -1.9762 -1.9262 -1.9262 -1.7100 -1.7100 -1.4958 -1.4958 -1.4600 -1.4600 -1.3348 -1.3348 -1.0648 -1.0648 -0.9062 -0.9062 -0.8108 -0.8108 -0.7857 -0.7857 -0.7198 -0.7198 -0.6525 -0.6525 -0.5917 -0.5917 -0.5338 -0.5338 -0.4846 -0.4846 -0.4509 -0.4509 -0.4042 -0.4042 -0.3217 -0.3217 -0.2623 -0.2623 -0.1908 -0.1908 -0.0826 -0.0826 -0.0044 -0.0044 0.2656 0.2656 0.5686 0.5686 0.6461 0.6461 6.6314 6.6314 6.8305 6.8305 6.9256 6.9256 7.0891 7.0891 7.3784 7.3784 7.5386 7.5386 8.7553 8.7553 9.2070 9.2070 9.4814 9.4814 9.7044 9.7044 10.7924 10.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0606-0.2639 ( 13084 PWs) bands (ev): -46.2775 -46.2775 -20.7152 -20.7152 -20.3175 -20.3175 -20.1174 -20.1174 -19.9930 -19.9930 -19.9035 -19.9035 -19.6674 -19.6674 -19.6398 -19.6398 -19.4799 -19.4799 -19.4368 -19.4368 -19.4159 -19.4159 -19.3230 -19.3230 -18.2761 -18.2761 -18.1089 -18.1089 -18.0152 -18.0152 -3.9092 -3.9092 -3.7420 -3.7420 -3.5685 -3.5685 -3.3381 -3.3381 -3.3022 -3.3022 -2.9396 -2.9396 -2.7719 -2.7719 -2.7064 -2.7064 -2.5332 -2.5332 -2.4270 -2.4270 -2.2834 -2.2834 -2.2360 -2.2360 -2.0876 -2.0876 -2.0052 -2.0052 -1.9058 -1.9058 -1.8227 -1.8227 -1.5861 -1.5861 -1.3588 -1.3588 -1.2973 -1.2973 -1.1608 -1.1608 -0.8626 -0.8626 -0.8069 -0.8069 -0.7628 -0.7628 -0.7167 -0.7167 -0.6090 -0.6090 -0.5632 -0.5632 -0.5266 -0.5266 -0.4536 -0.4536 -0.4212 -0.4212 -0.3777 -0.3777 -0.2959 -0.2959 -0.2203 -0.2203 -0.2047 -0.2047 -0.0728 -0.0728 -0.0095 -0.0095 0.2262 0.2262 0.5779 0.5779 0.6680 0.6680 6.4915 6.4915 6.8377 6.8377 7.0505 7.0505 7.1029 7.1029 7.5224 7.5224 7.6763 7.6763 8.5751 8.5751 8.9457 8.9457 9.4323 9.4323 9.9265 9.9265 10.9167 10.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1484-0.1224 ( 13057 PWs) bands (ev): -46.2775 -46.2775 -20.7644 -20.7644 -20.2232 -20.2232 -20.1489 -20.1489 -19.9839 -19.9839 -19.9109 -19.9109 -19.7130 -19.7130 -19.6595 -19.6595 -19.4462 -19.4462 -19.4395 -19.4395 -19.3955 -19.3955 -19.3271 -19.3271 -18.2738 -18.2738 -18.1019 -18.1019 -18.0136 -18.0136 -3.9927 -3.9927 -3.7141 -3.7141 -3.4761 -3.4761 -3.1002 -3.1002 -3.0737 -3.0737 -3.0300 -3.0300 -2.8924 -2.8924 -2.7971 -2.7971 -2.7749 -2.7749 -2.5520 -2.5520 -2.4774 -2.4774 -2.1163 -2.1163 -2.0788 -2.0788 -2.0085 -2.0085 -1.8987 -1.8987 -1.7791 -1.7791 -1.6690 -1.6690 -1.3456 -1.3456 -1.2620 -1.2620 -1.1813 -1.1813 -0.9867 -0.9867 -0.8227 -0.8227 -0.8011 -0.8011 -0.6447 -0.6447 -0.5879 -0.5879 -0.5537 -0.5537 -0.4782 -0.4782 -0.4135 -0.4135 -0.3316 -0.3316 -0.3094 -0.3094 -0.2234 -0.2234 -0.2074 -0.2074 -0.1484 -0.1484 -0.1071 -0.1071 -0.0242 -0.0242 0.2090 0.2090 0.4849 0.4849 0.7742 0.7742 6.3998 6.3998 6.8713 6.8713 7.0776 7.0776 7.1631 7.1631 7.4991 7.4991 7.8892 7.8892 8.4827 8.4827 8.7868 8.7868 9.1063 9.1063 10.1745 10.1745 10.8984 10.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1484 0.0803 ( 13094 PWs) bands (ev): -46.2775 -46.2775 -20.7068 -20.7068 -20.3031 -20.3031 -20.1486 -20.1486 -19.9920 -19.9920 -19.8955 -19.8955 -19.7076 -19.7076 -19.6522 -19.6522 -19.4519 -19.4519 -19.4306 -19.4306 -19.3971 -19.3971 -19.3297 -19.3297 -18.2741 -18.2741 -18.1019 -18.1019 -18.0136 -18.0136 -4.1449 -4.1449 -3.5986 -3.5986 -3.5660 -3.5660 -3.2677 -3.2677 -3.2109 -3.2109 -2.9320 -2.9320 -2.8785 -2.8785 -2.6915 -2.6915 -2.5985 -2.5985 -2.4860 -2.4860 -2.2558 -2.2558 -2.1627 -2.1627 -2.1085 -2.1085 -1.9075 -1.9075 -1.8689 -1.8689 -1.8355 -1.8355 -1.6565 -1.6565 -1.3660 -1.3660 -1.3433 -1.3433 -1.1307 -1.1307 -0.8524 -0.8524 -0.8155 -0.8155 -0.7609 -0.7609 -0.7087 -0.7087 -0.5883 -0.5883 -0.5724 -0.5724 -0.4834 -0.4834 -0.4332 -0.4332 -0.4240 -0.4240 -0.3662 -0.3662 -0.3084 -0.3084 -0.2963 -0.2963 -0.2105 -0.2105 -0.1231 -0.1231 -0.0076 -0.0076 0.2746 0.2746 0.5132 0.5132 0.7858 0.7858 6.5009 6.5009 6.8628 6.8628 7.0413 7.0413 7.0951 7.0951 7.3711 7.3711 7.7178 7.7178 8.4463 8.4463 8.9909 8.9909 9.3087 9.3087 10.1606 10.1606 11.0444 11.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1484-0.5279 ( 13094 PWs) bands (ev): -46.2775 -46.2775 -20.5970 -20.5970 -20.4354 -20.4354 -20.1485 -20.1485 -19.9927 -19.9927 -19.9033 -19.9033 -19.6852 -19.6852 -19.6418 -19.6418 -19.4548 -19.4548 -19.4331 -19.4331 -19.3960 -19.3960 -19.3301 -19.3301 -18.2743 -18.2743 -18.1020 -18.1020 -18.0135 -18.0135 -4.0687 -4.0687 -3.9156 -3.9156 -3.6284 -3.6284 -3.4041 -3.4041 -2.9829 -2.9829 -2.8980 -2.8980 -2.8756 -2.8756 -2.5471 -2.5471 -2.4652 -2.4652 -2.3771 -2.3771 -2.3156 -2.3156 -2.1877 -2.1877 -2.0333 -2.0333 -1.9486 -1.9486 -1.9167 -1.9167 -1.7772 -1.7772 -1.5343 -1.5343 -1.4252 -1.4252 -1.2148 -1.2148 -1.1753 -1.1753 -0.8190 -0.8190 -0.8059 -0.8059 -0.7914 -0.7914 -0.6874 -0.6874 -0.6515 -0.6515 -0.5919 -0.5919 -0.5661 -0.5661 -0.5211 -0.5211 -0.4627 -0.4627 -0.4272 -0.4272 -0.3753 -0.3753 -0.3258 -0.3258 -0.1533 -0.1533 -0.1103 -0.1103 -0.0072 -0.0072 0.3077 0.3077 0.4988 0.4988 0.7975 0.7975 6.6325 6.6325 6.8502 6.8502 6.8863 6.8863 7.1084 7.1084 7.2502 7.2502 7.5862 7.5862 8.8426 8.8426 9.1699 9.1699 9.3413 9.3413 9.8579 9.8579 10.6007 10.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1484-0.3251 ( 13084 PWs) bands (ev): -46.2775 -46.2775 -20.6990 -20.6990 -20.3145 -20.3145 -20.1487 -20.1487 -19.9838 -19.9838 -19.9190 -19.9190 -19.6789 -19.6789 -19.6584 -19.6584 -19.4504 -19.4504 -19.4400 -19.4400 -19.3946 -19.3946 -19.3277 -19.3277 -18.2741 -18.2741 -18.1019 -18.1019 -18.0135 -18.0135 -4.0238 -4.0238 -3.7903 -3.7903 -3.5609 -3.5609 -3.2865 -3.2865 -3.1986 -3.1986 -2.9408 -2.9408 -2.8669 -2.8669 -2.7080 -2.7080 -2.4847 -2.4847 -2.4406 -2.4406 -2.2215 -2.2215 -2.1826 -2.1826 -2.0872 -2.0872 -2.0287 -2.0287 -1.9007 -1.9007 -1.8384 -1.8384 -1.6180 -1.6180 -1.4406 -1.4406 -1.2753 -1.2753 -1.1047 -1.1047 -0.9422 -0.9422 -0.7806 -0.7806 -0.7642 -0.7642 -0.6388 -0.6388 -0.5982 -0.5982 -0.5558 -0.5558 -0.5058 -0.5058 -0.4722 -0.4722 -0.4100 -0.4100 -0.3675 -0.3675 -0.3402 -0.3402 -0.2978 -0.2978 -0.1374 -0.1374 -0.0900 -0.0900 -0.0267 -0.0267 0.2640 0.2640 0.4877 0.4877 0.7855 0.7855 6.4777 6.4777 6.8540 6.8540 7.0535 7.0535 7.1081 7.1081 7.3815 7.3815 7.7086 7.7086 8.7814 8.7814 9.0090 9.0090 9.2523 9.2523 9.8717 9.8717 10.5232 10.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3574-0.1836 ( 13090 PWs) bands (ev): -46.2775 -46.2775 -20.7684 -20.7684 -20.2354 -20.2354 -20.1154 -20.1154 -19.9739 -19.9739 -19.9143 -19.9143 -19.6899 -19.6899 -19.6460 -19.6460 -19.4774 -19.4774 -19.4447 -19.4447 -19.4204 -19.4204 -19.3243 -19.3243 -18.2756 -18.2756 -18.1083 -18.1083 -18.0152 -18.0152 -3.9556 -3.9556 -3.6833 -3.6833 -3.4496 -3.4496 -3.2657 -3.2657 -3.1039 -3.1039 -3.0080 -3.0080 -2.8431 -2.8431 -2.7922 -2.7922 -2.6428 -2.6428 -2.5436 -2.5436 -2.2987 -2.2987 -2.1003 -2.1003 -2.0280 -2.0280 -1.8680 -1.8680 -1.8268 -1.8268 -1.7782 -1.7782 -1.7022 -1.7022 -1.4509 -1.4509 -1.3214 -1.3214 -1.1664 -1.1664 -1.0225 -1.0225 -0.8814 -0.8814 -0.7700 -0.7700 -0.6911 -0.6911 -0.6049 -0.6049 -0.5670 -0.5670 -0.5197 -0.5197 -0.4714 -0.4714 -0.4007 -0.4007 -0.3176 -0.3176 -0.2931 -0.2931 -0.2564 -0.2564 -0.2117 -0.2117 -0.0934 -0.0934 -0.0567 -0.0567 0.1725 0.1725 0.5528 0.5528 0.6901 0.6901 6.3955 6.3955 6.8680 6.8680 7.0766 7.0766 7.1727 7.1727 7.7415 7.7415 7.9180 7.9180 8.6533 8.6533 8.7925 8.7925 9.3002 9.3002 10.1404 10.1404 10.7521 10.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3574 0.0191 ( 13091 PWs) bands (ev): -46.2775 -46.2775 -20.7125 -20.7125 -20.3094 -20.3094 -20.1171 -20.1171 -19.9684 -19.9684 -19.9161 -19.9161 -19.6897 -19.6897 -19.6312 -19.6312 -19.4758 -19.4758 -19.4514 -19.4514 -19.4185 -19.4185 -19.3226 -19.3226 -18.2759 -18.2759 -18.1085 -18.1085 -18.0153 -18.0153 -4.1017 -4.1017 -3.6269 -3.6269 -3.4910 -3.4910 -3.3408 -3.3408 -3.2720 -3.2720 -2.9487 -2.9487 -2.7484 -2.7484 -2.6858 -2.6858 -2.4486 -2.4486 -2.3836 -2.3836 -2.2840 -2.2840 -2.1250 -2.1250 -2.0445 -2.0445 -1.9484 -1.9484 -1.8368 -1.8368 -1.7842 -1.7842 -1.5840 -1.5840 -1.4811 -1.4811 -1.3471 -1.3471 -1.0573 -1.0573 -0.9552 -0.9552 -0.8694 -0.8694 -0.7887 -0.7887 -0.7374 -0.7374 -0.6652 -0.6652 -0.5711 -0.5711 -0.5399 -0.5399 -0.4961 -0.4961 -0.4260 -0.4260 -0.3906 -0.3906 -0.3680 -0.3680 -0.2691 -0.2691 -0.2533 -0.2533 -0.0895 -0.0895 -0.0729 -0.0729 0.2349 0.2349 0.5613 0.5613 0.6674 0.6674 6.5027 6.5027 6.8671 6.8671 7.0543 7.0543 7.0927 7.0927 7.6212 7.6212 7.7172 7.7172 8.7061 8.7061 8.9437 8.9437 9.4685 9.4685 10.0103 10.0103 10.8107 10.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3574-0.5891 ( 13075 PWs) bands (ev): -46.2775 -46.2775 -20.6149 -20.6149 -20.4258 -20.4258 -20.1181 -20.1181 -19.9854 -19.9854 -19.8972 -19.8972 -19.6808 -19.6808 -19.6234 -19.6234 -19.4849 -19.4849 -19.4399 -19.4399 -19.4183 -19.4183 -19.3267 -19.3267 -18.2762 -18.2762 -18.1087 -18.1087 -18.0153 -18.0153 -4.0360 -4.0360 -3.8926 -3.8926 -3.5581 -3.5581 -3.4452 -3.4452 -3.1265 -3.1265 -2.9462 -2.9462 -2.6008 -2.6008 -2.5593 -2.5593 -2.4297 -2.4297 -2.3524 -2.3524 -2.2341 -2.2341 -2.1840 -2.1840 -2.0224 -2.0224 -1.9616 -1.9616 -1.7161 -1.7161 -1.7081 -1.7081 -1.6245 -1.6245 -1.4372 -1.4372 -1.3591 -1.3591 -1.1146 -1.1146 -0.8828 -0.8828 -0.8511 -0.8511 -0.8038 -0.8038 -0.7841 -0.7841 -0.7107 -0.7107 -0.6084 -0.6084 -0.5750 -0.5750 -0.5213 -0.5213 -0.4744 -0.4744 -0.4191 -0.4191 -0.4032 -0.4032 -0.2942 -0.2942 -0.2286 -0.2286 -0.1067 -0.1067 -0.0656 -0.0656 0.2687 0.2687 0.5665 0.5665 0.6431 0.6431 6.6474 6.6474 6.8505 6.8505 6.8994 6.8994 7.1034 7.1034 7.4649 7.4649 7.5710 7.5710 8.8465 8.8465 9.2372 9.2372 9.4947 9.4947 9.9193 9.9193 10.9845 10.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3574-0.3864 ( 13102 PWs) bands (ev): -46.2775 -46.2775 -20.7071 -20.7071 -20.3172 -20.3172 -20.1175 -20.1175 -19.9885 -19.9885 -19.8974 -19.8974 -19.6722 -19.6722 -19.6451 -19.6451 -19.4848 -19.4848 -19.4333 -19.4333 -19.4209 -19.4209 -19.3286 -19.3286 -18.2760 -18.2760 -18.1085 -18.1085 -18.0153 -18.0153 -3.9386 -3.9386 -3.8191 -3.8191 -3.5609 -3.5609 -3.3054 -3.3054 -3.2362 -3.2362 -2.9898 -2.9898 -2.7405 -2.7405 -2.6131 -2.6131 -2.4421 -2.4421 -2.3437 -2.3437 -2.2593 -2.2593 -2.1917 -2.1917 -2.0636 -2.0636 -1.9107 -1.9107 -1.8830 -1.8830 -1.7999 -1.7999 -1.5851 -1.5851 -1.4483 -1.4483 -1.3750 -1.3750 -1.1439 -1.1439 -0.9373 -0.9373 -0.8050 -0.8050 -0.7910 -0.7910 -0.6943 -0.6943 -0.6491 -0.6491 -0.6228 -0.6228 -0.5262 -0.5262 -0.4900 -0.4900 -0.4605 -0.4605 -0.3851 -0.3851 -0.3588 -0.3588 -0.2490 -0.2490 -0.2269 -0.2269 -0.1121 -0.1121 -0.0496 -0.0496 0.2257 0.2257 0.5547 0.5547 0.6648 0.6648 6.4809 6.4809 6.8480 6.8480 7.0583 7.0583 7.1107 7.1107 7.5821 7.5821 7.7029 7.7029 8.8368 8.8368 8.9984 8.9984 9.4522 9.4522 10.2722 10.2722 10.4184 10.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4786 0.0612 ( 13062 PWs) bands (ev): -46.2775 -46.2775 -20.7831 -20.7831 -20.2433 -20.2433 -20.0748 -20.0748 -19.9795 -19.9795 -19.8994 -19.8994 -19.6270 -19.6270 -19.6100 -19.6100 -19.5369 -19.5369 -19.4917 -19.4917 -19.4334 -19.4334 -19.3241 -19.3241 -18.2790 -18.2790 -18.1192 -18.1192 -18.0174 -18.0174 -3.8468 -3.8468 -3.6861 -3.6861 -3.3556 -3.3556 -3.2846 -3.2846 -3.0534 -3.0534 -3.0379 -3.0379 -2.9244 -2.9244 -2.7893 -2.7893 -2.7357 -2.7357 -2.3560 -2.3560 -2.2842 -2.2842 -2.1422 -2.1422 -2.1092 -2.1092 -1.9330 -1.9330 -1.8206 -1.8206 -1.6491 -1.6491 -1.5257 -1.5257 -1.4493 -1.4493 -1.3646 -1.3646 -1.0826 -1.0826 -1.0403 -1.0403 -0.8690 -0.8690 -0.7833 -0.7833 -0.7581 -0.7581 -0.6466 -0.6466 -0.5924 -0.5924 -0.5559 -0.5559 -0.5038 -0.5038 -0.4320 -0.4320 -0.3802 -0.3802 -0.3551 -0.3551 -0.2716 -0.2716 -0.2362 -0.2362 -0.1438 -0.1438 -0.0456 -0.0456 0.1112 0.1112 0.5798 0.5798 0.6512 0.6512 6.4012 6.4012 6.8471 6.8471 7.0595 7.0595 7.1730 7.1730 7.8114 7.8114 8.2686 8.2686 8.5564 8.5564 8.7460 8.7460 9.5278 9.5278 10.1412 10.1412 10.8290 10.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4786 0.2639 ( 13081 PWs) bands (ev): -46.2775 -46.2775 -20.7282 -20.7282 -20.3157 -20.3157 -20.0724 -20.0724 -19.9740 -19.9740 -19.9041 -19.9041 -19.6403 -19.6403 -19.5872 -19.5872 -19.5451 -19.5451 -19.4842 -19.4842 -19.4332 -19.4332 -19.3209 -19.3209 -18.2796 -18.2796 -18.1197 -18.1197 -18.0175 -18.0175 -3.9132 -3.9132 -3.7030 -3.7030 -3.5183 -3.5183 -3.3737 -3.3737 -3.1799 -3.1799 -2.9540 -2.9540 -2.7603 -2.7603 -2.5962 -2.5962 -2.5269 -2.5269 -2.3514 -2.3514 -2.2672 -2.2672 -2.1989 -2.1989 -2.1275 -2.1275 -1.9230 -1.9230 -1.7899 -1.7899 -1.6257 -1.6257 -1.5035 -1.5035 -1.4581 -1.4581 -1.3286 -1.3286 -1.1732 -1.1732 -0.9872 -0.9872 -0.9026 -0.9026 -0.8060 -0.8060 -0.7439 -0.7439 -0.6729 -0.6729 -0.5767 -0.5767 -0.5481 -0.5481 -0.5100 -0.5100 -0.4726 -0.4726 -0.3910 -0.3910 -0.3553 -0.3553 -0.3369 -0.3369 -0.2436 -0.2436 -0.1374 -0.1374 -0.0519 -0.0519 0.1744 0.1744 0.4836 0.4836 0.6533 0.6533 6.5024 6.5024 6.8432 6.8432 7.0456 7.0456 7.0960 7.0960 7.5977 7.5977 8.1561 8.1561 8.5733 8.5733 9.0183 9.0183 9.6899 9.6899 10.2278 10.2278 10.5513 10.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4786-0.3442 ( 13086 PWs) bands (ev): -46.2775 -46.2775 -20.6437 -20.6437 -20.4165 -20.4165 -20.0723 -20.0723 -19.9673 -19.9673 -19.9159 -19.9159 -19.6298 -19.6298 -19.5713 -19.5713 -19.5450 -19.5450 -19.4784 -19.4784 -19.4497 -19.4497 -19.3178 -19.3178 -18.2801 -18.2801 -18.1203 -18.1203 -18.0175 -18.0175 -3.9489 -3.9489 -3.8060 -3.8060 -3.5272 -3.5272 -3.3604 -3.3604 -3.2453 -3.2453 -2.9154 -2.9154 -2.8015 -2.8015 -2.6244 -2.6244 -2.4136 -2.4136 -2.2278 -2.2278 -2.1721 -2.1721 -2.1136 -2.1136 -2.0220 -2.0220 -1.9490 -1.9490 -1.7439 -1.7439 -1.6627 -1.6627 -1.5499 -1.5499 -1.5301 -1.5301 -1.4011 -1.4011 -1.0246 -1.0246 -0.9905 -0.9905 -0.9073 -0.9073 -0.8538 -0.8538 -0.7318 -0.7318 -0.6694 -0.6694 -0.6128 -0.6128 -0.5734 -0.5734 -0.5251 -0.5251 -0.4754 -0.4754 -0.4202 -0.4202 -0.3559 -0.3559 -0.3173 -0.3173 -0.2684 -0.2684 -0.1339 -0.1339 -0.0685 -0.0685 0.2085 0.2085 0.4054 0.4054 0.6421 0.6421 6.6542 6.6542 6.8330 6.8330 6.9146 6.9146 7.0858 7.0858 7.4465 7.4465 7.9988 7.9988 8.5205 8.5205 9.3096 9.3096 9.8013 9.8013 10.2785 10.2785 10.6960 10.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4786-0.1415 ( 13068 PWs) bands (ev): -46.2775 -46.2775 -20.7272 -20.7272 -20.3173 -20.3173 -20.0748 -20.0748 -19.9744 -19.9744 -19.9085 -19.9085 -19.6227 -19.6227 -19.5876 -19.5876 -19.5362 -19.5362 -19.4841 -19.4841 -19.4521 -19.4521 -19.3206 -19.3206 -18.2796 -18.2796 -18.1197 -18.1197 -18.0174 -18.0174 -3.8090 -3.8090 -3.7776 -3.7776 -3.5976 -3.5976 -3.3794 -3.3794 -3.1240 -3.1240 -2.9156 -2.9156 -2.6563 -2.6563 -2.6045 -2.6045 -2.5296 -2.5296 -2.4741 -2.4741 -2.3369 -2.3369 -2.2350 -2.2350 -2.0472 -2.0472 -1.8550 -1.8550 -1.8316 -1.8316 -1.6625 -1.6625 -1.5379 -1.5379 -1.5069 -1.5069 -1.4459 -1.4459 -1.0308 -1.0308 -0.9330 -0.9330 -0.8038 -0.8038 -0.7781 -0.7781 -0.7027 -0.7027 -0.6763 -0.6763 -0.6456 -0.6456 -0.5783 -0.5783 -0.5313 -0.5313 -0.4385 -0.4385 -0.4199 -0.4199 -0.3369 -0.3369 -0.3210 -0.3210 -0.2636 -0.2636 -0.1401 -0.1401 -0.0586 -0.0586 0.1626 0.1626 0.4889 0.4889 0.6413 0.6413 6.4978 6.4978 6.8303 6.8303 7.0559 7.0559 7.0962 7.0962 7.5965 7.5965 8.1023 8.1023 8.5515 8.5515 8.9725 8.9725 9.7034 9.7034 10.2986 10.2986 10.8549 10.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2696-0.0000 ( 13037 PWs) bands (ev): -46.2775 -46.2775 -20.7881 -20.7881 -20.2431 -20.2431 -20.0786 -20.0786 -19.9726 -19.9726 -19.9156 -19.9156 -19.6226 -19.6226 -19.5850 -19.5850 -19.5297 -19.5297 -19.4933 -19.4933 -19.4544 -19.4544 -19.3186 -19.3186 -18.2791 -18.2791 -18.1193 -18.1193 -18.0172 -18.0172 -3.7743 -3.7743 -3.7251 -3.7251 -3.3593 -3.3593 -3.2969 -3.2969 -3.0532 -3.0532 -3.0090 -3.0090 -2.8762 -2.8762 -2.7992 -2.7992 -2.7092 -2.7092 -2.5734 -2.5734 -2.4282 -2.4282 -2.1775 -2.1775 -2.0619 -2.0619 -1.9102 -1.9102 -1.8419 -1.8419 -1.6420 -1.6420 -1.5941 -1.5941 -1.5364 -1.5364 -1.4127 -1.4127 -0.9494 -0.9494 -0.8889 -0.8889 -0.8104 -0.8104 -0.7714 -0.7714 -0.6958 -0.6958 -0.6458 -0.6458 -0.6265 -0.6265 -0.5580 -0.5580 -0.5055 -0.5055 -0.4057 -0.4057 -0.3887 -0.3887 -0.3570 -0.3570 -0.2568 -0.2568 -0.1593 -0.1593 -0.0744 -0.0744 -0.0588 -0.0588 0.1032 0.1032 0.5783 0.5783 0.6451 0.6451 6.4084 6.4084 6.8381 6.8381 7.0478 7.0478 7.1684 7.1684 7.8076 7.8076 8.0971 8.0971 8.4659 8.4659 8.5985 8.5985 9.5226 9.5226 10.3524 10.3524 11.1411 11.1412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2696 0.2027 ( 13076 PWs) bands (ev): -46.2775 -46.2775 -20.7318 -20.7318 -20.3177 -20.3177 -20.0758 -20.0758 -19.9803 -19.9803 -19.9064 -19.9064 -19.6180 -19.6180 -19.5851 -19.5851 -19.5438 -19.5438 -19.4856 -19.4856 -19.4395 -19.4395 -19.3196 -19.3196 -18.2797 -18.2797 -18.1199 -18.1199 -18.0174 -18.0174 -3.8007 -3.8007 -3.7227 -3.7227 -3.5922 -3.5922 -3.3797 -3.3797 -3.1667 -3.1667 -2.9214 -2.9214 -2.7103 -2.7103 -2.6443 -2.6443 -2.5631 -2.5631 -2.5145 -2.5145 -2.3505 -2.3505 -2.3003 -2.3003 -2.0598 -2.0598 -1.9429 -1.9429 -1.7462 -1.7462 -1.6764 -1.6764 -1.5669 -1.5669 -1.4690 -1.4690 -1.4014 -1.4014 -1.0411 -1.0411 -0.8568 -0.8568 -0.8188 -0.8188 -0.7647 -0.7647 -0.7360 -0.7360 -0.6534 -0.6534 -0.6237 -0.6237 -0.5688 -0.5688 -0.5195 -0.5195 -0.4426 -0.4426 -0.4008 -0.4008 -0.3198 -0.3198 -0.2895 -0.2895 -0.1861 -0.1861 -0.1026 -0.1026 -0.0534 -0.0534 0.1683 0.1683 0.4873 0.4873 0.6506 0.6506 6.5029 6.5029 6.8250 6.8250 7.0430 7.0430 7.0945 7.0945 7.5937 7.5937 8.0232 8.0232 8.4395 8.4395 8.9146 8.9146 9.6865 9.6865 10.2727 10.2727 10.8014 10.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2696-0.4054 ( 13066 PWs) bands (ev): -46.2775 -46.2775 -20.6458 -20.6458 -20.4205 -20.4205 -20.0728 -20.0728 -19.9860 -19.9860 -19.8993 -19.8993 -19.6253 -19.6253 -19.5685 -19.5685 -19.5586 -19.5586 -19.4802 -19.4802 -19.4282 -19.4282 -19.3203 -19.3203 -18.2802 -18.2802 -18.1204 -18.1204 -18.0175 -18.0175 -3.9246 -3.9246 -3.7229 -3.7229 -3.5287 -3.5287 -3.3870 -3.3870 -3.3055 -3.3055 -2.9144 -2.9144 -2.8834 -2.8834 -2.6232 -2.6232 -2.5015 -2.5015 -2.3038 -2.3038 -2.2041 -2.2041 -2.1528 -2.1528 -2.0077 -2.0077 -1.9127 -1.9127 -1.8871 -1.8871 -1.5878 -1.5878 -1.5511 -1.5511 -1.3500 -1.3500 -1.3152 -1.3152 -1.2366 -1.2366 -0.9737 -0.9737 -0.8812 -0.8812 -0.7656 -0.7656 -0.7435 -0.7435 -0.6735 -0.6735 -0.6127 -0.6127 -0.5561 -0.5561 -0.4885 -0.4885 -0.4750 -0.4750 -0.4345 -0.4345 -0.3241 -0.3241 -0.2552 -0.2552 -0.1965 -0.1965 -0.1337 -0.1337 -0.0547 -0.0547 0.2084 0.2084 0.4122 0.4122 0.6559 0.6559 6.6436 6.6436 6.8191 6.8191 6.9273 6.9273 7.0789 7.0789 7.4416 7.4416 7.8824 7.8824 8.5401 8.5401 9.3024 9.3024 9.7911 9.7911 9.8603 9.8603 10.8695 10.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2696-0.2027 ( 13076 PWs) bands (ev): -46.2775 -46.2775 -20.7318 -20.7318 -20.3177 -20.3177 -20.0758 -20.0758 -19.9803 -19.9803 -19.9064 -19.9064 -19.6180 -19.6180 -19.5851 -19.5851 -19.5438 -19.5438 -19.4856 -19.4856 -19.4395 -19.4395 -19.3196 -19.3196 -18.2797 -18.2797 -18.1199 -18.1199 -18.0174 -18.0174 -3.8007 -3.8007 -3.7227 -3.7227 -3.5922 -3.5922 -3.3797 -3.3797 -3.1667 -3.1667 -2.9214 -2.9214 -2.7103 -2.7103 -2.6443 -2.6443 -2.5631 -2.5631 -2.5145 -2.5145 -2.3505 -2.3505 -2.3003 -2.3003 -2.0598 -2.0598 -1.9429 -1.9429 -1.7462 -1.7462 -1.6764 -1.6764 -1.5669 -1.5669 -1.4690 -1.4690 -1.4014 -1.4014 -1.0411 -1.0411 -0.8568 -0.8568 -0.8188 -0.8188 -0.7647 -0.7647 -0.7360 -0.7360 -0.6534 -0.6534 -0.6237 -0.6237 -0.5688 -0.5688 -0.5195 -0.5195 -0.4426 -0.4426 -0.4008 -0.4008 -0.3198 -0.3198 -0.2895 -0.2895 -0.1861 -0.1861 -0.1026 -0.1026 -0.0534 -0.0534 0.1683 0.1683 0.4873 0.4873 0.6506 0.6506 6.5029 6.5029 6.8250 6.8250 7.0430 7.0430 7.0945 7.0945 7.5937 7.5937 8.0232 8.0232 8.4395 8.4395 8.9146 8.9146 9.6865 9.6865 10.2727 10.2727 10.8014 10.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1212-0.1224 ( 13086 PWs) bands (ev): -46.2775 -46.2775 -20.7861 -20.7861 -20.2432 -20.2432 -20.0729 -20.0729 -19.9758 -19.9758 -19.9118 -19.9118 -19.6273 -19.6273 -19.6014 -19.6014 -19.5336 -19.5336 -19.4936 -19.4936 -19.4351 -19.4351 -19.3216 -19.3216 -18.2791 -18.2791 -18.1193 -18.1193 -18.0171 -18.0171 -3.8863 -3.8863 -3.5994 -3.5994 -3.3436 -3.3436 -3.2870 -3.2870 -3.0551 -3.0551 -3.0268 -3.0268 -2.9841 -2.9841 -2.8638 -2.8638 -2.7644 -2.7644 -2.3932 -2.3932 -2.2398 -2.2398 -2.1608 -2.1608 -2.0785 -2.0785 -1.9300 -1.9300 -1.8781 -1.8781 -1.6984 -1.6984 -1.5260 -1.5260 -1.3767 -1.3767 -1.2039 -1.2039 -1.1933 -1.1933 -1.0525 -1.0525 -0.9710 -0.9710 -0.7700 -0.7700 -0.7435 -0.7435 -0.6385 -0.6385 -0.5678 -0.5678 -0.5204 -0.5204 -0.4800 -0.4800 -0.4260 -0.4260 -0.3692 -0.3692 -0.3463 -0.3463 -0.2727 -0.2727 -0.2234 -0.2234 -0.1364 -0.1364 -0.0060 -0.0060 0.1184 0.1184 0.5786 0.5786 0.6679 0.6679 6.4026 6.4026 6.8488 6.8488 7.0331 7.0331 7.1788 7.1788 7.8080 7.8080 8.3240 8.3240 8.5419 8.5419 8.6509 8.6509 9.5236 9.5236 10.0273 10.0273 10.7436 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1212 0.0803 ( 13081 PWs) bands (ev): -46.2775 -46.2775 -20.7313 -20.7313 -20.3158 -20.3158 -20.0737 -20.0737 -19.9857 -19.9857 -19.8956 -19.8956 -19.6319 -19.6319 -19.5873 -19.5873 -19.5433 -19.5433 -19.4848 -19.4848 -19.4262 -19.4262 -19.3288 -19.3288 -18.2796 -18.2796 -18.1198 -18.1198 -18.0171 -18.0171 -3.9062 -3.9062 -3.6670 -3.6670 -3.5263 -3.5263 -3.3769 -3.3769 -3.1580 -3.1580 -2.9689 -2.9689 -2.7534 -2.7534 -2.6210 -2.6210 -2.5397 -2.5397 -2.4735 -2.4735 -2.3553 -2.3553 -2.1798 -2.1798 -2.0835 -2.0835 -1.9459 -1.9459 -1.8078 -1.8078 -1.6433 -1.6433 -1.5141 -1.5141 -1.4277 -1.4277 -1.3609 -1.3609 -1.1617 -1.1617 -0.9268 -0.9268 -0.8785 -0.8785 -0.7811 -0.7811 -0.7309 -0.7309 -0.6209 -0.6209 -0.6037 -0.6037 -0.5530 -0.5530 -0.4925 -0.4925 -0.4579 -0.4579 -0.4083 -0.4083 -0.3535 -0.3535 -0.2949 -0.2949 -0.2101 -0.2101 -0.1394 -0.1394 -0.0250 -0.0250 0.1681 0.1681 0.4835 0.4835 0.6590 0.6590 6.5001 6.5001 6.8276 6.8276 7.0452 7.0452 7.0898 7.0898 7.5962 7.5962 8.1106 8.1106 8.4798 8.4798 8.9366 8.9366 9.6904 9.6904 10.0524 10.0524 10.9264 10.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1212-0.5279 ( 13073 PWs) bands (ev): -46.2775 -46.2775 -20.6453 -20.6453 -20.4187 -20.4187 -20.0727 -20.0727 -19.9851 -19.9851 -19.9013 -19.9013 -19.6215 -19.6215 -19.5700 -19.5700 -19.5528 -19.5528 -19.4784 -19.4784 -19.4341 -19.4341 -19.3270 -19.3270 -18.2802 -18.2802 -18.1204 -18.1204 -18.0172 -18.0172 -3.9434 -3.9434 -3.7405 -3.7405 -3.5338 -3.5338 -3.4145 -3.4145 -3.2188 -3.2188 -2.9514 -2.9514 -2.8240 -2.8240 -2.6386 -2.6386 -2.4678 -2.4678 -2.2700 -2.2700 -2.1607 -2.1607 -2.1176 -2.1176 -2.0645 -2.0645 -1.9607 -1.9607 -1.7680 -1.7680 -1.6359 -1.6359 -1.5621 -1.5621 -1.5000 -1.5000 -1.3542 -1.3542 -1.1651 -1.1651 -0.9786 -0.9786 -0.8876 -0.8876 -0.7431 -0.7431 -0.6860 -0.6860 -0.6633 -0.6633 -0.6034 -0.6034 -0.5693 -0.5693 -0.5216 -0.5216 -0.4530 -0.4530 -0.4216 -0.4216 -0.3667 -0.3667 -0.2834 -0.2834 -0.2218 -0.2218 -0.1681 -0.1681 -0.0246 -0.0246 0.2030 0.2030 0.4094 0.4094 0.6455 0.6455 6.6400 6.6400 6.8172 6.8172 6.9192 6.9192 7.0868 7.0868 7.4431 7.4431 7.9259 7.9259 8.5238 8.5238 9.2910 9.2910 9.7889 9.7889 10.0749 10.0749 10.7251 10.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1212-0.3251 ( 13097 PWs) bands (ev): -46.2775 -46.2775 -20.7292 -20.7292 -20.3187 -20.3187 -20.0721 -20.0721 -19.9728 -19.9728 -19.9191 -19.9191 -19.6108 -19.6108 -19.5935 -19.5935 -19.5389 -19.5389 -19.4868 -19.4868 -19.4424 -19.4424 -19.3203 -19.3203 -18.2796 -18.2796 -18.1199 -18.1199 -18.0171 -18.0171 -3.8384 -3.8384 -3.7244 -3.7244 -3.5589 -3.5589 -3.3801 -3.3801 -3.1588 -3.1588 -2.9720 -2.9720 -2.8066 -2.8066 -2.6282 -2.6282 -2.5223 -2.5223 -2.3881 -2.3881 -2.2921 -2.2921 -2.1912 -2.1912 -2.1091 -2.1091 -1.9266 -1.9266 -1.8343 -1.8343 -1.6177 -1.6177 -1.5384 -1.5384 -1.4496 -1.4496 -1.4127 -1.4127 -1.0463 -1.0463 -0.9637 -0.9637 -0.9257 -0.9257 -0.8533 -0.8533 -0.7039 -0.7039 -0.6061 -0.6061 -0.5799 -0.5799 -0.5508 -0.5508 -0.4776 -0.4776 -0.4473 -0.4473 -0.4084 -0.4084 -0.3336 -0.3336 -0.3139 -0.3139 -0.2182 -0.2182 -0.1674 -0.1674 -0.0077 -0.0077 0.1710 0.1710 0.4894 0.4894 0.6543 0.6543 6.4917 6.4917 6.8279 6.8279 7.0428 7.0428 7.1016 7.1016 7.5914 7.5914 8.0848 8.0848 8.5988 8.5988 9.0531 9.0531 9.6654 9.6654 10.1350 10.1350 10.4054 10.4054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0877-0.1836 ( 13090 PWs) bands (ev): -46.2775 -46.2775 -20.7684 -20.7684 -20.2354 -20.2354 -20.1154 -20.1154 -19.9739 -19.9739 -19.9143 -19.9143 -19.6899 -19.6899 -19.6460 -19.6460 -19.4774 -19.4774 -19.4447 -19.4447 -19.4204 -19.4204 -19.3243 -19.3243 -18.2756 -18.2756 -18.1083 -18.1083 -18.0152 -18.0152 -3.9556 -3.9556 -3.6833 -3.6833 -3.4496 -3.4496 -3.2657 -3.2657 -3.1039 -3.1039 -3.0080 -3.0080 -2.8431 -2.8431 -2.7922 -2.7922 -2.6428 -2.6428 -2.5436 -2.5436 -2.2987 -2.2987 -2.1003 -2.1003 -2.0280 -2.0280 -1.8680 -1.8680 -1.8268 -1.8268 -1.7782 -1.7782 -1.7022 -1.7022 -1.4509 -1.4509 -1.3214 -1.3214 -1.1664 -1.1664 -1.0225 -1.0225 -0.8814 -0.8814 -0.7700 -0.7700 -0.6911 -0.6911 -0.6049 -0.6049 -0.5670 -0.5670 -0.5197 -0.5197 -0.4714 -0.4714 -0.4007 -0.4007 -0.3176 -0.3176 -0.2931 -0.2931 -0.2564 -0.2564 -0.2117 -0.2117 -0.0934 -0.0934 -0.0567 -0.0567 0.1725 0.1725 0.5528 0.5528 0.6901 0.6901 6.3955 6.3955 6.8680 6.8680 7.0766 7.0766 7.1727 7.1727 7.7415 7.7415 7.9180 7.9180 8.6533 8.6533 8.7925 8.7925 9.3002 9.3002 10.1404 10.1404 10.7521 10.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0877 0.0191 ( 13091 PWs) bands (ev): -46.2775 -46.2775 -20.7125 -20.7125 -20.3094 -20.3094 -20.1171 -20.1171 -19.9684 -19.9684 -19.9161 -19.9161 -19.6897 -19.6897 -19.6312 -19.6312 -19.4758 -19.4758 -19.4514 -19.4514 -19.4185 -19.4185 -19.3226 -19.3226 -18.2759 -18.2759 -18.1085 -18.1085 -18.0153 -18.0153 -4.1017 -4.1017 -3.6269 -3.6269 -3.4910 -3.4910 -3.3408 -3.3408 -3.2720 -3.2720 -2.9487 -2.9487 -2.7484 -2.7484 -2.6858 -2.6858 -2.4486 -2.4486 -2.3836 -2.3836 -2.2840 -2.2840 -2.1250 -2.1250 -2.0445 -2.0445 -1.9484 -1.9484 -1.8368 -1.8368 -1.7842 -1.7842 -1.5840 -1.5840 -1.4811 -1.4811 -1.3471 -1.3471 -1.0573 -1.0573 -0.9552 -0.9552 -0.8694 -0.8694 -0.7887 -0.7887 -0.7374 -0.7374 -0.6652 -0.6652 -0.5711 -0.5711 -0.5399 -0.5399 -0.4961 -0.4961 -0.4260 -0.4260 -0.3906 -0.3906 -0.3680 -0.3680 -0.2691 -0.2691 -0.2533 -0.2533 -0.0895 -0.0895 -0.0729 -0.0729 0.2349 0.2349 0.5613 0.5613 0.6674 0.6674 6.5027 6.5027 6.8671 6.8671 7.0543 7.0543 7.0927 7.0927 7.6212 7.6212 7.7172 7.7172 8.7061 8.7061 8.9437 8.9437 9.4685 9.4685 10.0103 10.0103 10.8107 10.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0877-0.5891 ( 13075 PWs) bands (ev): -46.2775 -46.2775 -20.6149 -20.6149 -20.4258 -20.4258 -20.1181 -20.1181 -19.9854 -19.9854 -19.8972 -19.8972 -19.6808 -19.6808 -19.6234 -19.6234 -19.4849 -19.4849 -19.4399 -19.4399 -19.4183 -19.4183 -19.3267 -19.3267 -18.2762 -18.2762 -18.1087 -18.1087 -18.0153 -18.0153 -4.0360 -4.0360 -3.8926 -3.8926 -3.5581 -3.5581 -3.4452 -3.4452 -3.1265 -3.1265 -2.9462 -2.9462 -2.6008 -2.6008 -2.5593 -2.5593 -2.4297 -2.4297 -2.3524 -2.3524 -2.2341 -2.2341 -2.1840 -2.1840 -2.0224 -2.0224 -1.9616 -1.9616 -1.7161 -1.7161 -1.7081 -1.7081 -1.6245 -1.6245 -1.4372 -1.4372 -1.3591 -1.3591 -1.1146 -1.1146 -0.8828 -0.8828 -0.8511 -0.8511 -0.8038 -0.8038 -0.7841 -0.7841 -0.7107 -0.7107 -0.6084 -0.6084 -0.5750 -0.5750 -0.5213 -0.5213 -0.4744 -0.4744 -0.4191 -0.4191 -0.4032 -0.4032 -0.2942 -0.2942 -0.2286 -0.2286 -0.1067 -0.1067 -0.0656 -0.0656 0.2687 0.2687 0.5665 0.5665 0.6431 0.6431 6.6474 6.6474 6.8505 6.8505 6.8994 6.8994 7.1034 7.1034 7.4649 7.4649 7.5710 7.5710 8.8465 8.8465 9.2372 9.2372 9.4947 9.4947 9.9193 9.9193 10.9845 10.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0877-0.3864 ( 13102 PWs) bands (ev): -46.2775 -46.2775 -20.7071 -20.7071 -20.3172 -20.3172 -20.1175 -20.1175 -19.9885 -19.9885 -19.8974 -19.8974 -19.6722 -19.6722 -19.6451 -19.6451 -19.4848 -19.4848 -19.4333 -19.4333 -19.4209 -19.4209 -19.3286 -19.3286 -18.2760 -18.2760 -18.1085 -18.1085 -18.0153 -18.0153 -3.9386 -3.9386 -3.8191 -3.8191 -3.5609 -3.5609 -3.3054 -3.3054 -3.2362 -3.2362 -2.9898 -2.9898 -2.7405 -2.7405 -2.6131 -2.6131 -2.4421 -2.4421 -2.3437 -2.3437 -2.2593 -2.2593 -2.1917 -2.1917 -2.0636 -2.0636 -1.9107 -1.9107 -1.8830 -1.8830 -1.7999 -1.7999 -1.5851 -1.5851 -1.4483 -1.4483 -1.3750 -1.3750 -1.1439 -1.1439 -0.9373 -0.9373 -0.8050 -0.8050 -0.7910 -0.7910 -0.6943 -0.6943 -0.6491 -0.6491 -0.6228 -0.6228 -0.5262 -0.5262 -0.4900 -0.4900 -0.4605 -0.4605 -0.3851 -0.3851 -0.3588 -0.3588 -0.2490 -0.2490 -0.2269 -0.2269 -0.1121 -0.1121 -0.0496 -0.0496 0.2257 0.2257 0.5547 0.5547 0.6648 0.6648 6.4809 6.4809 6.8480 6.8480 7.0583 7.0583 7.1107 7.1107 7.5821 7.5821 7.7029 7.7029 8.8368 8.8368 8.9984 8.9984 9.4522 9.4522 10.2722 10.2722 10.4184 10.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2967-0.2449 ( 13091 PWs) bands (ev): -46.2775 -46.2775 -20.7539 -20.7539 -20.2231 -20.2231 -20.1498 -20.1498 -19.9799 -19.9799 -19.9008 -19.9008 -19.7126 -19.7126 -19.6728 -19.6728 -19.4606 -19.4606 -19.4417 -19.4417 -19.3972 -19.3972 -19.3230 -19.3230 -18.2738 -18.2738 -18.1015 -18.1015 -18.0142 -18.0142 -4.0201 -4.0201 -3.7227 -3.7227 -3.5245 -3.5245 -3.1002 -3.1002 -3.0881 -3.0881 -3.0797 -3.0797 -2.8263 -2.8263 -2.7682 -2.7682 -2.6364 -2.6364 -2.4937 -2.4937 -2.2192 -2.2192 -2.1567 -2.1567 -2.0377 -2.0377 -1.8396 -1.8396 -1.8278 -1.8278 -1.7315 -1.7315 -1.6968 -1.6968 -1.5274 -1.5274 -1.3798 -1.3798 -1.1379 -1.1379 -1.0311 -1.0311 -0.8414 -0.8414 -0.8188 -0.8188 -0.7846 -0.7846 -0.5713 -0.5713 -0.5409 -0.5409 -0.5049 -0.5049 -0.4964 -0.4964 -0.4263 -0.4263 -0.3346 -0.3346 -0.2237 -0.2237 -0.2099 -0.2099 -0.1980 -0.1980 -0.1492 -0.1492 -0.0833 -0.0833 0.2095 0.2095 0.4745 0.4745 0.7756 0.7756 6.3880 6.3880 6.8844 6.8844 7.1208 7.1208 7.1654 7.1654 7.5302 7.5302 7.8968 7.8968 8.7637 8.7637 8.8685 8.8685 9.1234 9.1234 10.3862 10.3862 10.8911 10.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2967-0.0421 ( 13083 PWs) bands (ev): -46.2775 -46.2775 -20.6957 -20.6957 -20.3031 -20.3031 -20.1496 -20.1496 -19.9687 -19.9687 -19.9048 -19.9048 -19.7209 -19.7209 -19.6551 -19.6551 -19.4563 -19.4563 -19.4488 -19.4488 -19.3931 -19.3931 -19.3224 -19.3224 -18.2739 -18.2739 -18.1015 -18.1015 -18.0142 -18.0142 -4.1855 -4.1855 -3.7023 -3.7023 -3.4819 -3.4819 -3.2589 -3.2589 -3.2454 -3.2454 -2.9054 -2.9054 -2.8701 -2.8701 -2.6585 -2.6585 -2.4736 -2.4736 -2.2618 -2.2618 -2.2075 -2.2075 -2.1040 -2.1040 -2.0363 -2.0363 -1.8783 -1.8783 -1.8412 -1.8412 -1.7918 -1.7918 -1.5921 -1.5921 -1.5412 -1.5412 -1.3792 -1.3792 -1.0940 -1.0940 -0.9375 -0.9375 -0.8395 -0.8395 -0.8151 -0.8151 -0.7263 -0.7263 -0.6306 -0.6306 -0.6185 -0.6185 -0.5569 -0.5569 -0.5069 -0.5069 -0.4259 -0.4259 -0.3857 -0.3857 -0.3603 -0.3603 -0.3391 -0.3391 -0.2405 -0.2405 -0.1794 -0.1794 -0.0634 -0.0634 0.2749 0.2749 0.4937 0.4937 0.7881 0.7881 6.5026 6.5026 6.8953 6.8953 7.0636 7.0636 7.1153 7.1153 7.4478 7.4478 7.7294 7.7294 8.8265 8.8265 8.9937 8.9937 9.3442 9.3442 10.1959 10.1959 10.6824 10.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2967-0.6503 ( 13111 PWs) bands (ev): -46.2775 -46.2775 -20.5911 -20.5911 -20.4280 -20.4280 -20.1494 -20.1494 -19.9645 -19.9645 -19.9153 -19.9153 -19.7007 -19.7007 -19.6453 -19.6453 -19.4651 -19.4651 -19.4478 -19.4478 -19.3928 -19.3928 -19.3213 -19.3213 -18.2742 -18.2742 -18.1015 -18.1015 -18.0142 -18.0142 -4.1687 -4.1687 -3.9446 -3.9446 -3.5240 -3.5240 -3.3870 -3.3870 -3.0568 -3.0568 -2.8967 -2.8967 -2.7829 -2.7829 -2.4917 -2.4917 -2.3510 -2.3510 -2.2581 -2.2581 -2.2143 -2.2143 -2.1871 -2.1871 -1.9704 -1.9704 -1.9232 -1.9232 -1.7883 -1.7883 -1.7621 -1.7621 -1.5772 -1.5772 -1.4205 -1.4205 -1.3776 -1.3776 -1.0377 -1.0377 -0.8639 -0.8639 -0.8391 -0.8391 -0.8288 -0.8288 -0.7777 -0.7777 -0.7216 -0.7216 -0.6206 -0.6206 -0.6160 -0.6160 -0.5649 -0.5649 -0.4938 -0.4938 -0.4793 -0.4793 -0.4331 -0.4331 -0.3654 -0.3654 -0.2209 -0.2209 -0.1807 -0.1807 -0.0639 -0.0639 0.3126 0.3126 0.5013 0.5013 0.8001 0.8001 6.6666 6.6666 6.8827 6.8827 6.8972 6.8972 7.1230 7.1230 7.3173 7.3173 7.6009 7.6009 9.0659 9.0659 9.1621 9.1621 9.3502 9.3502 10.0278 10.0278 10.8496 10.8496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2967-0.4476 ( 13103 PWs) bands (ev): -46.2775 -46.2775 -20.6917 -20.6917 -20.3090 -20.3090 -20.1496 -20.1496 -19.9773 -19.9773 -19.9072 -19.9072 -19.6964 -19.6964 -19.6574 -19.6574 -19.4687 -19.4687 -19.4429 -19.4429 -19.3966 -19.3966 -19.3216 -19.3216 -18.2740 -18.2740 -18.1015 -18.1015 -18.0142 -18.0142 -4.0995 -4.0995 -3.8344 -3.8344 -3.4472 -3.4472 -3.2719 -3.2719 -3.2541 -3.2541 -2.9062 -2.9062 -2.8642 -2.8642 -2.5325 -2.5325 -2.4897 -2.4897 -2.2809 -2.2809 -2.2383 -2.2383 -2.1487 -2.1487 -2.0685 -2.0685 -1.8823 -1.8823 -1.8261 -1.8261 -1.7803 -1.7803 -1.6917 -1.6917 -1.4091 -1.4091 -1.4041 -1.4041 -1.0909 -1.0909 -0.9260 -0.9260 -0.8950 -0.8950 -0.8101 -0.8101 -0.7249 -0.7249 -0.6371 -0.6371 -0.6057 -0.6057 -0.5291 -0.5291 -0.5157 -0.5157 -0.4811 -0.4811 -0.3795 -0.3795 -0.3401 -0.3401 -0.3139 -0.3139 -0.2001 -0.2001 -0.1555 -0.1555 -0.0837 -0.0837 0.2701 0.2701 0.4929 0.4929 0.7870 0.7870 6.4839 6.4839 6.8775 6.8775 7.0502 7.0502 7.1349 7.1349 7.4186 7.4186 7.7206 7.7206 8.8655 8.8655 9.0056 9.0056 9.3256 9.3256 10.4166 10.4166 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5392-0.0000 ( 13074 PWs) bands (ev): -46.2775 -46.2775 -20.7636 -20.7636 -20.2352 -20.2352 -20.1163 -20.1163 -19.9678 -19.9678 -19.9172 -19.9172 -19.6849 -19.6849 -19.6445 -19.6445 -19.4785 -19.4785 -19.4595 -19.4595 -19.4257 -19.4257 -19.3181 -19.3181 -18.2755 -18.2755 -18.1081 -18.1081 -18.0157 -18.0157 -3.9235 -3.9235 -3.7467 -3.7467 -3.5074 -3.5074 -3.2734 -3.2734 -3.0133 -3.0133 -2.9609 -2.9609 -2.9085 -2.9085 -2.6675 -2.6675 -2.6298 -2.6298 -2.4922 -2.4922 -2.2954 -2.2954 -2.1413 -2.1413 -1.8660 -1.8660 -1.8538 -1.8538 -1.8246 -1.8246 -1.8065 -1.8065 -1.6351 -1.6351 -1.5960 -1.5960 -1.4355 -1.4355 -1.0327 -1.0327 -1.0103 -1.0103 -0.9088 -0.9088 -0.7827 -0.7827 -0.6981 -0.6981 -0.6822 -0.6822 -0.5939 -0.5939 -0.5414 -0.5414 -0.4696 -0.4696 -0.4287 -0.4287 -0.3387 -0.3387 -0.3063 -0.3063 -0.2648 -0.2648 -0.2074 -0.2074 -0.1209 -0.1209 -0.0981 -0.0981 0.1678 0.1678 0.5498 0.5498 0.6913 0.6913 6.3922 6.3922 6.8671 6.8671 7.1115 7.1115 7.1678 7.1678 7.7106 7.7106 7.9050 7.9050 8.6654 8.6654 8.8609 8.8609 9.3081 9.3081 10.6999 10.6999 10.8858 10.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5392 0.2027 ( 13093 PWs) bands (ev): -46.2775 -46.2775 -20.7056 -20.7056 -20.3116 -20.3116 -20.1178 -20.1178 -19.9688 -19.9688 -19.9083 -19.9083 -19.6893 -19.6893 -19.6370 -19.6370 -19.4858 -19.4858 -19.4509 -19.4509 -19.4195 -19.4195 -19.3193 -19.3193 -18.2759 -18.2759 -18.1083 -18.1083 -18.0158 -18.0158 -4.0460 -4.0460 -3.7793 -3.7793 -3.4774 -3.4774 -3.3259 -3.3259 -3.2887 -3.2887 -2.8906 -2.8906 -2.7228 -2.7228 -2.5620 -2.5620 -2.4448 -2.4448 -2.3251 -2.3251 -2.2680 -2.2680 -2.1061 -2.1061 -2.0379 -2.0379 -1.8713 -1.8713 -1.8323 -1.8323 -1.7797 -1.7797 -1.6371 -1.6371 -1.5164 -1.5164 -1.3967 -1.3967 -1.0694 -1.0694 -0.8975 -0.8975 -0.8549 -0.8549 -0.8134 -0.8134 -0.7856 -0.7856 -0.6718 -0.6718 -0.6092 -0.6092 -0.5793 -0.5793 -0.5120 -0.5120 -0.4556 -0.4556 -0.4290 -0.4290 -0.3675 -0.3675 -0.2791 -0.2791 -0.2544 -0.2544 -0.1325 -0.1325 -0.0860 -0.0860 0.2310 0.2310 0.5528 0.5528 0.6653 0.6653 6.4989 6.4989 6.8707 6.8707 7.0636 7.0636 7.1123 7.1123 7.6103 7.6103 7.7165 7.7165 8.8150 8.8150 8.9627 8.9627 9.4962 9.4962 10.6608 10.6608 10.7770 10.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5392-0.4054 ( 13096 PWs) bands (ev): -46.2775 -46.2775 -20.6119 -20.6119 -20.4222 -20.4222 -20.1181 -20.1181 -19.9697 -19.9697 -19.9002 -19.9002 -19.6990 -19.6990 -19.6249 -19.6249 -19.4920 -19.4920 -19.4445 -19.4445 -19.4141 -19.4141 -19.3201 -19.3201 -18.2762 -18.2762 -18.1085 -18.1085 -18.0159 -18.0159 -4.0555 -4.0555 -3.9479 -3.9479 -3.4927 -3.4927 -3.4279 -3.4279 -3.2343 -3.2343 -2.8667 -2.8667 -2.5551 -2.5551 -2.5215 -2.5215 -2.4093 -2.4093 -2.2933 -2.2933 -2.1571 -2.1571 -2.0711 -2.0711 -2.0390 -2.0390 -1.9344 -1.9344 -1.8064 -1.8064 -1.6782 -1.6782 -1.5872 -1.5872 -1.4774 -1.4774 -1.3485 -1.3485 -1.1611 -1.1611 -0.9155 -0.9155 -0.8325 -0.8325 -0.8011 -0.8011 -0.7850 -0.7850 -0.7305 -0.7305 -0.6856 -0.6856 -0.5970 -0.5970 -0.5553 -0.5553 -0.5217 -0.5217 -0.4560 -0.4560 -0.3765 -0.3765 -0.3213 -0.3213 -0.2694 -0.2694 -0.1427 -0.1427 -0.0774 -0.0774 0.2733 0.2733 0.5580 0.5580 0.6434 0.6434 6.6711 6.6711 6.8782 6.8782 6.9027 6.9027 7.1021 7.1021 7.4894 7.4894 7.5940 7.5940 8.8898 8.8898 9.2585 9.2585 9.5259 9.5259 10.3744 10.3744 10.8278 10.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5392-0.2027 ( 13093 PWs) bands (ev): -46.2775 -46.2775 -20.7056 -20.7056 -20.3116 -20.3116 -20.1178 -20.1178 -19.9688 -19.9688 -19.9083 -19.9083 -19.6893 -19.6893 -19.6370 -19.6370 -19.4858 -19.4858 -19.4509 -19.4509 -19.4195 -19.4195 -19.3193 -19.3193 -18.2759 -18.2759 -18.1083 -18.1083 -18.0158 -18.0158 -4.0460 -4.0460 -3.7793 -3.7793 -3.4774 -3.4774 -3.3259 -3.3259 -3.2887 -3.2887 -2.8906 -2.8906 -2.7228 -2.7228 -2.5620 -2.5620 -2.4448 -2.4448 -2.3251 -2.3251 -2.2680 -2.2680 -2.1061 -2.1061 -2.0379 -2.0379 -1.8713 -1.8713 -1.8323 -1.8323 -1.7797 -1.7797 -1.6371 -1.6371 -1.5164 -1.5164 -1.3967 -1.3967 -1.0694 -1.0694 -0.8975 -0.8975 -0.8549 -0.8549 -0.8134 -0.8134 -0.7856 -0.7856 -0.6718 -0.6718 -0.6092 -0.6092 -0.5793 -0.5793 -0.5120 -0.5120 -0.4556 -0.4556 -0.4290 -0.4290 -0.3675 -0.3675 -0.2791 -0.2791 -0.2544 -0.2544 -0.1325 -0.1325 -0.0860 -0.0860 0.2310 0.2310 0.5528 0.5528 0.6653 0.6653 6.4989 6.4989 6.8707 6.8707 7.0636 7.0636 7.1123 7.1123 7.6103 7.6103 7.7165 7.7165 8.8150 8.8150 8.9627 8.9627 9.4962 9.4962 10.6608 10.6608 10.7770 10.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3302-0.0612 ( 13062 PWs) bands (ev): -46.2775 -46.2775 -20.7831 -20.7831 -20.2433 -20.2433 -20.0748 -20.0748 -19.9795 -19.9795 -19.8994 -19.8994 -19.6270 -19.6270 -19.6100 -19.6100 -19.5369 -19.5369 -19.4917 -19.4917 -19.4334 -19.4334 -19.3241 -19.3241 -18.2790 -18.2790 -18.1192 -18.1192 -18.0174 -18.0174 -3.8468 -3.8468 -3.6861 -3.6861 -3.3556 -3.3556 -3.2846 -3.2846 -3.0534 -3.0534 -3.0379 -3.0379 -2.9244 -2.9244 -2.7893 -2.7893 -2.7357 -2.7357 -2.3560 -2.3560 -2.2842 -2.2842 -2.1422 -2.1422 -2.1092 -2.1092 -1.9330 -1.9330 -1.8206 -1.8206 -1.6491 -1.6491 -1.5257 -1.5257 -1.4493 -1.4493 -1.3646 -1.3646 -1.0826 -1.0826 -1.0403 -1.0403 -0.8690 -0.8690 -0.7833 -0.7833 -0.7581 -0.7581 -0.6466 -0.6466 -0.5924 -0.5924 -0.5559 -0.5559 -0.5038 -0.5038 -0.4320 -0.4320 -0.3802 -0.3802 -0.3551 -0.3551 -0.2716 -0.2716 -0.2362 -0.2362 -0.1438 -0.1438 -0.0456 -0.0456 0.1112 0.1112 0.5798 0.5798 0.6512 0.6512 6.4012 6.4012 6.8471 6.8471 7.0595 7.0595 7.1730 7.1730 7.8114 7.8114 8.2686 8.2686 8.5564 8.5564 8.7460 8.7460 9.5278 9.5278 10.1412 10.1412 10.8290 10.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3302 0.1415 ( 13068 PWs) bands (ev): -46.2775 -46.2775 -20.7272 -20.7272 -20.3173 -20.3173 -20.0748 -20.0748 -19.9744 -19.9744 -19.9085 -19.9085 -19.6227 -19.6227 -19.5876 -19.5876 -19.5362 -19.5362 -19.4841 -19.4841 -19.4521 -19.4521 -19.3206 -19.3206 -18.2796 -18.2796 -18.1197 -18.1197 -18.0174 -18.0174 -3.8090 -3.8090 -3.7776 -3.7776 -3.5976 -3.5976 -3.3794 -3.3794 -3.1240 -3.1240 -2.9156 -2.9156 -2.6563 -2.6563 -2.6045 -2.6045 -2.5296 -2.5296 -2.4741 -2.4741 -2.3369 -2.3369 -2.2350 -2.2350 -2.0472 -2.0472 -1.8550 -1.8550 -1.8316 -1.8316 -1.6625 -1.6625 -1.5379 -1.5379 -1.5069 -1.5069 -1.4459 -1.4459 -1.0308 -1.0308 -0.9330 -0.9330 -0.8038 -0.8038 -0.7781 -0.7781 -0.7027 -0.7027 -0.6763 -0.6763 -0.6456 -0.6456 -0.5783 -0.5783 -0.5313 -0.5313 -0.4385 -0.4385 -0.4199 -0.4199 -0.3369 -0.3369 -0.3210 -0.3210 -0.2636 -0.2636 -0.1401 -0.1401 -0.0586 -0.0586 0.1626 0.1626 0.4889 0.4889 0.6413 0.6413 6.4978 6.4978 6.8303 6.8303 7.0559 7.0559 7.0962 7.0962 7.5965 7.5965 8.1023 8.1023 8.5515 8.5515 8.9725 8.9725 9.7034 9.7034 10.2986 10.2986 10.8549 10.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3302-0.4667 ( 13086 PWs) bands (ev): -46.2775 -46.2775 -20.6437 -20.6437 -20.4165 -20.4165 -20.0723 -20.0723 -19.9673 -19.9673 -19.9159 -19.9159 -19.6298 -19.6298 -19.5713 -19.5713 -19.5450 -19.5450 -19.4784 -19.4784 -19.4497 -19.4497 -19.3178 -19.3178 -18.2801 -18.2801 -18.1203 -18.1203 -18.0175 -18.0175 -3.9489 -3.9489 -3.8060 -3.8060 -3.5272 -3.5272 -3.3604 -3.3604 -3.2453 -3.2453 -2.9154 -2.9154 -2.8015 -2.8015 -2.6244 -2.6244 -2.4136 -2.4136 -2.2278 -2.2278 -2.1721 -2.1721 -2.1136 -2.1136 -2.0220 -2.0220 -1.9490 -1.9490 -1.7439 -1.7439 -1.6627 -1.6627 -1.5499 -1.5499 -1.5301 -1.5301 -1.4011 -1.4011 -1.0246 -1.0246 -0.9905 -0.9905 -0.9073 -0.9073 -0.8538 -0.8538 -0.7318 -0.7318 -0.6694 -0.6694 -0.6128 -0.6128 -0.5734 -0.5734 -0.5251 -0.5251 -0.4754 -0.4754 -0.4202 -0.4202 -0.3559 -0.3559 -0.3173 -0.3173 -0.2684 -0.2684 -0.1339 -0.1339 -0.0685 -0.0685 0.2085 0.2085 0.4054 0.4054 0.6421 0.6421 6.6542 6.6542 6.8330 6.8330 6.9146 6.9146 7.0858 7.0858 7.4465 7.4465 7.9988 7.9988 8.5205 8.5205 9.3096 9.3096 9.8013 9.8013 10.2785 10.2785 10.6960 10.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3302-0.2639 ( 13081 PWs) bands (ev): -46.2775 -46.2775 -20.7282 -20.7282 -20.3157 -20.3157 -20.0724 -20.0724 -19.9740 -19.9740 -19.9041 -19.9041 -19.6403 -19.6403 -19.5872 -19.5872 -19.5451 -19.5451 -19.4842 -19.4842 -19.4332 -19.4332 -19.3209 -19.3209 -18.2796 -18.2796 -18.1197 -18.1197 -18.0175 -18.0175 -3.9132 -3.9132 -3.7030 -3.7030 -3.5183 -3.5183 -3.3737 -3.3737 -3.1799 -3.1799 -2.9540 -2.9540 -2.7603 -2.7603 -2.5962 -2.5962 -2.5269 -2.5269 -2.3514 -2.3514 -2.2672 -2.2672 -2.1989 -2.1989 -2.1275 -2.1275 -1.9230 -1.9230 -1.7899 -1.7899 -1.6257 -1.6257 -1.5035 -1.5035 -1.4581 -1.4581 -1.3286 -1.3286 -1.1732 -1.1732 -0.9872 -0.9872 -0.9026 -0.9026 -0.8060 -0.8060 -0.7439 -0.7439 -0.6729 -0.6729 -0.5767 -0.5767 -0.5481 -0.5481 -0.5100 -0.5100 -0.4726 -0.4726 -0.3910 -0.3910 -0.3553 -0.3553 -0.3369 -0.3369 -0.2436 -0.2436 -0.1374 -0.1374 -0.0519 -0.0519 0.1744 0.1744 0.4836 0.4836 0.6533 0.6533 6.5024 6.5024 6.8432 6.8432 7.0456 7.0456 7.0960 7.0960 7.5977 7.5977 8.1561 8.1561 8.5733 8.5733 9.0183 9.0183 9.6899 9.6899 10.2278 10.2278 10.5513 10.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0027 ev ! total energy = -802.53494433 Ry Harris-Foulkes estimate = -802.53494434 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -493.46046017 Ry hartree contribution = 314.66500523 Ry xc contribution = -181.18891013 Ry ewald contribution = -442.55057927 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaZr2ZnF11.save init_run : 11.96s CPU 12.23s WALL ( 1 calls) electrons : 385.87s CPU 389.63s WALL ( 1 calls) Called by init_run: wfcinit : 11.54s CPU 11.75s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 337.70s CPU 340.88s WALL ( 11 calls) sum_band : 47.36s CPU 47.90s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 0.59s CPU 0.62s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.50s WALL ( 1173 calls) cegterg : 333.35s CPU 336.31s WALL ( 561 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.74s WALL ( 561 calls) addusdens : 0.46s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 233.46s CPU 236.34s WALL ( 2293 calls) s_psi : 7.72s CPU 7.75s WALL ( 2293 calls) g_psi : 0.25s CPU 0.27s WALL ( 1681 calls) cdiaghg : 69.24s CPU 69.33s WALL ( 2242 calls) cegterg:over : 12.94s CPU 12.75s WALL ( 1681 calls) cegterg:upda : 8.58s CPU 8.69s WALL ( 1681 calls) cegterg:last : 3.45s CPU 3.55s WALL ( 561 calls) cdiaghg:chol : 2.68s CPU 2.86s WALL ( 2242 calls) cdiaghg:inve : 2.17s CPU 2.13s WALL ( 2242 calls) cdiaghg:para : 5.01s CPU 4.82s WALL ( 4484 calls) Called by h_psi: h_psi:vloc : 212.90s CPU 215.85s WALL ( 2293 calls) h_psi:vnl : 20.05s CPU 19.98s WALL ( 2293 calls) add_vuspsi : 9.08s CPU 9.06s WALL ( 2293 calls) General routines calbec : 14.98s CPU 14.98s WALL ( 2854 calls) fft : 0.23s CPU 0.22s WALL ( 356 calls) ffts : 0.04s CPU 0.05s WALL ( 92 calls) fftw : 243.02s CPU 246.45s WALL ( 904604 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 140.92s CPU 143.00s WALL ( 905052 calls) PWSCF : 6m58.10s CPU 7m10.64s WALL This run was terminated on: 16:58:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=