Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:44:52 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 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 58 57 15 2930 2865 415 Max 59 58 16 2936 2891 420 Sum 4207 4155 1151 211179 207283 30201 bravais-lattice index = 14 lattice parameter (alat) = 21.9029 a.u. unit-cell volume = 2143.8359 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 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)= 21.902869 celldm(2)= 0.339994 celldm(3)= 0.600647 celldm(4)= 0.043009 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.339994 0.000000 ) a(3) = ( 0.000000 0.025833 0.600091 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.941229 -0.126617 ) b(3) = ( 0.000000 0.000000 1.666413 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.5554710), wk = 0.0370370 k( 3) = ( 0.0000000 0.4902048 -0.0211028), wk = 0.0370370 k( 4) = ( 0.0000000 0.4902048 0.5343682), wk = 0.0370370 k( 5) = ( 0.0000000 0.4902048 -0.5765738), wk = 0.0370370 k( 6) = ( 0.0000000 0.9804096 -0.0422056), wk = 0.0370370 k( 7) = ( 0.0000000 0.9804096 0.5132655), wk = 0.0370370 k( 8) = ( 0.0000000 0.9804096 -0.5976766), wk = 0.0370370 k( 9) = ( 0.0000000 -1.4706144 0.0633084), wk = 0.0185185 k( 10) = ( 0.0000000 -1.4706144 0.6187794), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.5554710), wk = 0.0370370 k( 13) = ( 0.3333333 0.4902048 -0.0211028), wk = 0.0370370 k( 14) = ( 0.3333333 0.4902048 0.5343682), wk = 0.0370370 k( 15) = ( 0.3333333 0.4902048 -0.5765738), wk = 0.0370370 k( 16) = ( 0.3333333 0.9804096 -0.0422056), wk = 0.0370370 k( 17) = ( 0.3333333 0.9804096 0.5132655), wk = 0.0370370 k( 18) = ( 0.3333333 0.9804096 -0.5976766), wk = 0.0370370 k( 19) = ( 0.3333333 -1.4706144 0.0633084), wk = 0.0370370 k( 20) = ( 0.3333333 -1.4706144 0.6187794), wk = 0.0370370 k( 21) = ( 0.3333333 -0.0000000 -0.5554710), wk = 0.0370370 k( 22) = ( 0.3333333 -0.4902048 0.0211028), wk = 0.0370370 k( 23) = ( 0.3333333 -0.4902048 -0.5343682), wk = 0.0370370 k( 24) = ( 0.3333333 -0.4902048 0.5765738), wk = 0.0370370 k( 25) = ( 0.3333333 -0.9804096 0.0422056), wk = 0.0370370 k( 26) = ( 0.3333333 -0.9804096 -0.5132655), wk = 0.0370370 k( 27) = ( 0.3333333 -0.9804096 0.5976766), wk = 0.0370370 k( 28) = ( 0.3333333 1.4706144 -0.6187794), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0370370 k( 22) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 23) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0370370 k( 24) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k( 26) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0370370 Dense grid: 211179 G-vectors FFT dimensions: ( 125, 45, 75) Smooth grid: 207283 G-vectors FFT dimensions: ( 125, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.60 Mb ( 730, 144) NL pseudopotentials 2.21 Mb ( 365, 396) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2932) G-vector shells 0.02 Mb ( 2852) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.42 Mb ( 730, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.74 Mb ( 396, 2, 144) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 119.97195, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 115.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 55.9 secs total energy = -1006.80703959 Ry Harris-Foulkes estimate = -1010.41391254 Ry estimated scf accuracy < 4.25785728 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 104.5 secs total energy = -1002.88876011 Ry Harris-Foulkes estimate = -1021.15177032 Ry estimated scf accuracy < 78.36263419 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.4 total cpu time spent up to now is 149.4 secs total energy = -1009.78898131 Ry Harris-Foulkes estimate = -1009.85110551 Ry estimated scf accuracy < 0.33665400 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 7.2 total cpu time spent up to now is 190.7 secs total energy = -1009.61904822 Ry Harris-Foulkes estimate = -1010.13358191 Ry estimated scf accuracy < 20.32526628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 3.2 total cpu time spent up to now is 224.2 secs total energy = -1009.78012070 Ry Harris-Foulkes estimate = -1009.85566829 Ry estimated scf accuracy < 4.85305644 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 253.2 secs total energy = -1009.80262992 Ry Harris-Foulkes estimate = -1009.82247441 Ry estimated scf accuracy < 0.72781603 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 283.2 secs total energy = -1009.79966533 Ry Harris-Foulkes estimate = -1009.81284571 Ry estimated scf accuracy < 0.10987100 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 2.1 total cpu time spent up to now is 313.2 secs total energy = -1009.80082979 Ry Harris-Foulkes estimate = -1009.81005991 Ry estimated scf accuracy < 0.29134060 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 341.5 secs total energy = -1009.80382903 Ry Harris-Foulkes estimate = -1009.80707505 Ry estimated scf accuracy < 0.04331218 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.2 total cpu time spent up to now is 372.3 secs total energy = -1009.80389511 Ry Harris-Foulkes estimate = -1009.80652695 Ry estimated scf accuracy < 0.19924803 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 401.8 secs total energy = -1009.80533051 Ry Harris-Foulkes estimate = -1009.80575718 Ry estimated scf accuracy < 0.06328575 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 430.2 secs total energy = -1009.80528061 Ry Harris-Foulkes estimate = -1009.80577252 Ry estimated scf accuracy < 0.00832853 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 5.9 total cpu time spent up to now is 465.8 secs total energy = -1009.80557818 Ry Harris-Foulkes estimate = -1009.80575910 Ry estimated scf accuracy < 0.04755509 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 495.3 secs total energy = -1009.80535574 Ry Harris-Foulkes estimate = -1009.80584998 Ry estimated scf accuracy < 0.10189892 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 524.7 secs total energy = -1009.80554370 Ry Harris-Foulkes estimate = -1009.80561618 Ry estimated scf accuracy < 0.00081706 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 2.8 total cpu time spent up to now is 555.5 secs total energy = -1009.80553180 Ry Harris-Foulkes estimate = -1009.80562999 Ry estimated scf accuracy < 0.00103978 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 586.6 secs total energy = -1009.80555682 Ry Harris-Foulkes estimate = -1009.80561869 Ry estimated scf accuracy < 0.00050119 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 615.7 secs total energy = -1009.80557631 Ry Harris-Foulkes estimate = -1009.80559509 Ry estimated scf accuracy < 0.00015082 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 645.6 secs total energy = -1009.80557946 Ry Harris-Foulkes estimate = -1009.80559284 Ry estimated scf accuracy < 0.00041809 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 675.5 secs total energy = -1009.80558208 Ry Harris-Foulkes estimate = -1009.80559146 Ry estimated scf accuracy < 0.00044446 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 703.8 secs total energy = -1009.80558575 Ry Harris-Foulkes estimate = -1009.80558681 Ry estimated scf accuracy < 0.00004358 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 733.8 secs total energy = -1009.80558439 Ry Harris-Foulkes estimate = -1009.80558688 Ry estimated scf accuracy < 0.00007006 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 762.1 secs total energy = -1009.80558384 Ry Harris-Foulkes estimate = -1009.80559113 Ry estimated scf accuracy < 0.00123025 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 790.4 secs total energy = -1009.80558099 Ry Harris-Foulkes estimate = -1009.80558967 Ry estimated scf accuracy < 0.00127188 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 820.5 secs total energy = -1009.80558392 Ry Harris-Foulkes estimate = -1009.80558876 Ry estimated scf accuracy < 0.00041949 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 849.6 secs total energy = -1009.80558619 Ry Harris-Foulkes estimate = -1009.80558625 Ry estimated scf accuracy < 0.00000190 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 880.9 secs total energy = -1009.80558609 Ry Harris-Foulkes estimate = -1009.80558640 Ry estimated scf accuracy < 0.00000477 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 910.8 secs total energy = -1009.80558622 Ry Harris-Foulkes estimate = -1009.80558625 Ry estimated scf accuracy < 0.00000024 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 940.1 secs total energy = -1009.80558623 Ry Harris-Foulkes estimate = -1009.80558624 Ry estimated scf accuracy < 0.00000017 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 970.1 secs total energy = -1009.80558623 Ry Harris-Foulkes estimate = -1009.80558624 Ry estimated scf accuracy < 0.00000015 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 998.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25919 PWs) bands (ev): -66.1617 -66.1617 -66.1597 -66.1597 -47.1611 -47.1611 -47.1611 -47.1611 -47.1607 -47.1607 -47.1606 -47.1606 -38.2455 -38.2455 -38.2450 -38.2450 -37.2934 -37.2934 -37.2929 -37.2929 -37.2462 -37.2462 -37.2457 -37.2457 -19.2090 -19.2090 -19.2083 -19.2083 -19.2041 -19.2041 -19.2031 -19.2031 -19.0346 -19.0346 -19.0335 -19.0335 -19.0303 -19.0303 -19.0286 -19.0286 -19.0267 -19.0267 -19.0262 -19.0262 -19.0198 -19.0198 -19.0195 -19.0195 -11.3066 -11.3066 -11.0818 -11.0818 -10.9330 -10.9330 -10.8302 -10.8302 -10.7204 -10.7204 -10.7023 -10.7023 -10.6504 -10.6504 -10.6201 -10.6201 -0.8947 -0.8947 -0.7216 -0.7216 -0.2453 -0.2453 -0.1385 -0.1385 0.0629 0.0629 0.0857 0.0857 0.1028 0.1028 0.5073 0.5073 0.6938 0.6938 0.7877 0.7877 0.8480 0.8480 0.9163 0.9163 0.9195 0.9195 1.0785 1.0785 1.2626 1.2626 1.2806 1.2806 1.3588 1.3588 1.5512 1.5512 1.5584 1.5584 1.6286 1.6286 1.6997 1.6997 1.8143 1.8143 1.9298 1.9298 1.9836 1.9836 4.7649 4.7649 4.7737 4.7737 5.1440 5.1440 5.1599 5.1599 5.1832 5.1832 5.2584 5.2584 5.5593 5.5593 5.6337 5.6337 6.2194 6.2194 6.4686 6.4686 7.3458 7.3458 9.1905 9.1905 9.2529 9.2529 9.6735 9.6735 9.7005 9.7005 9.8881 9.8881 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7524 0.7524 0.4842 0.4842 0.1456 0.1456 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5555 ( 25943 PWs) bands (ev): -66.1618 -66.1618 -66.1602 -66.1602 -47.1610 -47.1610 -47.1610 -47.1610 -47.1608 -47.1608 -47.1608 -47.1608 -38.2455 -38.2455 -38.2450 -38.2450 -37.2934 -37.2934 -37.2930 -37.2930 -37.2462 -37.2462 -37.2458 -37.2458 -19.2078 -19.2078 -19.2070 -19.2070 -19.2053 -19.2053 -19.2044 -19.2044 -19.0336 -19.0336 -19.0321 -19.0321 -19.0312 -19.0312 -19.0295 -19.0295 -19.0256 -19.0256 -19.0243 -19.0243 -19.0220 -19.0220 -19.0209 -19.0209 -11.2277 -11.2277 -11.0920 -11.0920 -10.8804 -10.8804 -10.8674 -10.8674 -10.7865 -10.7865 -10.7691 -10.7691 -10.6301 -10.6301 -10.6081 -10.6081 -0.7349 -0.7349 -0.5644 -0.5644 -0.3276 -0.3276 0.0057 0.0057 0.1032 0.1032 0.2199 0.2199 0.3319 0.3319 0.3922 0.3922 0.5343 0.5343 0.6636 0.6636 0.8141 0.8141 0.8436 0.8436 0.9828 0.9828 1.1232 1.1232 1.2243 1.2243 1.2373 1.2373 1.2756 1.2756 1.3298 1.3298 1.4844 1.4844 1.6236 1.6236 1.7088 1.7088 1.7658 1.7658 1.8749 1.8749 1.8885 1.8885 4.7811 4.7811 4.7839 4.7839 5.1556 5.1556 5.1627 5.1627 5.1998 5.1998 5.2324 5.2324 5.5973 5.5973 5.6269 5.6269 6.3251 6.3251 6.4551 6.4551 8.0470 8.0470 9.1435 9.1435 9.1490 9.1490 9.3824 9.3824 9.5043 9.5044 9.6897 9.6897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5639 0.5639 0.4348 0.4348 0.0478 0.0478 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4902-0.0211 ( 25917 PWs) bands (ev): -66.1613 -66.1613 -66.1598 -66.1598 -47.1610 -47.1610 -47.1610 -47.1610 -47.1606 -47.1606 -47.1606 -47.1606 -38.2457 -38.2457 -38.2452 -38.2452 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2460 -37.2460 -19.2095 -19.2095 -19.2087 -19.2087 -19.2054 -19.2054 -19.2041 -19.2041 -19.0350 -19.0350 -19.0338 -19.0338 -19.0314 -19.0314 -19.0301 -19.0301 -19.0281 -19.0281 -19.0272 -19.0272 -19.0202 -19.0202 -19.0198 -19.0198 -11.2370 -11.2370 -11.0323 -11.0323 -10.8980 -10.8980 -10.8051 -10.8051 -10.7142 -10.7142 -10.6929 -10.6929 -10.6521 -10.6521 -10.6156 -10.6156 -0.7675 -0.7675 -0.6409 -0.6409 -0.1762 -0.1762 -0.0860 -0.0860 -0.0356 -0.0356 0.0705 0.0705 0.1187 0.1187 0.3181 0.3181 0.3719 0.3719 0.5580 0.5580 0.6935 0.6935 0.8806 0.8806 0.9234 0.9234 0.9338 0.9338 1.1077 1.1077 1.2123 1.2123 1.2655 1.2655 1.3569 1.3569 1.4668 1.4668 1.5782 1.5782 1.6668 1.6668 1.7444 1.7444 1.8919 1.8919 1.8989 1.8989 4.9337 4.9337 4.9453 4.9453 5.1140 5.1140 5.1333 5.1333 5.1783 5.1783 5.2215 5.2215 5.5667 5.5667 5.6157 5.6157 6.2804 6.2804 6.4403 6.4403 7.8749 7.8749 9.4364 9.4365 9.4909 9.4909 10.2077 10.2077 10.2355 10.2355 10.3105 10.3105 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9649 0.9649 0.8689 0.8689 0.1963 0.1963 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4902 0.5344 ( 25908 PWs) bands (ev): -66.1612 -66.1612 -66.1597 -66.1597 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2452 -38.2452 -37.2936 -37.2936 -37.2931 -37.2931 -37.2464 -37.2464 -37.2460 -37.2460 -19.2087 -19.2087 -19.2077 -19.2077 -19.2061 -19.2061 -19.2051 -19.2051 -19.0346 -19.0346 -19.0331 -19.0331 -19.0321 -19.0321 -19.0307 -19.0307 -19.0269 -19.0269 -19.0251 -19.0251 -19.0218 -19.0218 -19.0214 -19.0214 -11.1766 -11.1766 -11.0404 -11.0404 -10.8532 -10.8532 -10.8361 -10.8361 -10.7581 -10.7581 -10.7454 -10.7454 -10.6351 -10.6351 -10.6147 -10.6147 -0.6761 -0.6761 -0.5171 -0.5171 -0.2719 -0.2719 -0.0143 -0.0143 0.0040 0.0040 0.1424 0.1424 0.2196 0.2196 0.4504 0.4504 0.4971 0.4971 0.5270 0.5270 0.5446 0.5446 0.6947 0.6947 0.9320 0.9320 0.9688 0.9688 1.0701 1.0701 1.0828 1.0828 1.2812 1.2812 1.3374 1.3374 1.4548 1.4548 1.4984 1.4984 1.6860 1.6860 1.6901 1.6901 1.7713 1.7713 1.8122 1.8122 4.9520 4.9520 4.9572 4.9572 5.1099 5.1099 5.1278 5.1278 5.1712 5.1712 5.2069 5.2069 5.5555 5.5555 5.5877 5.5877 6.2521 6.2521 6.4742 6.4742 8.4510 8.4510 9.4673 9.4673 9.5455 9.5455 9.8238 9.8238 10.0060 10.0060 10.0261 10.0261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9737 0.9737 0.9087 0.9087 0.2915 0.2915 0.0289 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4902-0.5766 ( 25922 PWs) bands (ev): -66.1614 -66.1614 -66.1599 -66.1599 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2452 -38.2452 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2460 -37.2460 -19.2084 -19.2084 -19.2076 -19.2076 -19.2064 -19.2064 -19.2053 -19.2053 -19.0347 -19.0347 -19.0336 -19.0336 -19.0316 -19.0316 -19.0306 -19.0306 -19.0258 -19.0258 -19.0253 -19.0253 -19.0227 -19.0227 -19.0213 -19.0213 -11.1520 -11.1520 -11.0410 -11.0410 -10.8478 -10.8478 -10.8460 -10.8460 -10.7854 -10.7854 -10.7532 -10.7532 -10.6319 -10.6319 -10.6051 -10.6051 -0.6117 -0.6117 -0.5146 -0.5146 -0.2076 -0.2076 0.0193 0.0193 0.0670 0.0670 0.1693 0.1693 0.1836 0.1836 0.3424 0.3424 0.3578 0.3578 0.3864 0.3864 0.6990 0.6990 0.7661 0.7661 0.9218 0.9218 1.0299 1.0299 1.0490 1.0490 1.1238 1.1238 1.2222 1.2222 1.2717 1.2717 1.4352 1.4352 1.5111 1.5111 1.5821 1.5821 1.6025 1.6025 1.8407 1.8407 1.8971 1.8971 4.9519 4.9519 4.9638 4.9638 5.1059 5.1059 5.1242 5.1242 5.1981 5.1981 5.2064 5.2064 5.4994 5.4994 5.5655 5.5655 6.3720 6.3720 6.4452 6.4452 8.6576 8.6576 9.5576 9.5576 9.5887 9.5887 9.6500 9.6500 9.9685 9.9685 9.9877 9.9877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.9283 0.9283 0.0539 0.0539 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9804-0.0422 ( 25893 PWs) bands (ev): -66.1608 -66.1608 -66.1594 -66.1594 -47.1609 -47.1609 -47.1608 -47.1608 -47.1605 -47.1605 -47.1604 -47.1604 -38.2461 -38.2461 -38.2457 -38.2457 -37.2942 -37.2942 -37.2937 -37.2937 -37.2468 -37.2468 -37.2465 -37.2465 -19.2105 -19.2105 -19.2097 -19.2097 -19.2079 -19.2079 -19.2067 -19.2067 -19.0377 -19.0377 -19.0364 -19.0364 -19.0344 -19.0344 -19.0338 -19.0338 -19.0282 -19.0282 -19.0273 -19.0273 -19.0202 -19.0202 -19.0197 -19.0197 -11.0637 -11.0637 -10.9161 -10.9161 -10.8250 -10.8250 -10.7627 -10.7627 -10.7381 -10.7381 -10.6729 -10.6729 -10.6524 -10.6524 -10.6138 -10.6138 -0.6814 -0.6814 -0.5170 -0.5170 -0.2990 -0.2990 -0.2591 -0.2591 -0.0726 -0.0726 -0.0398 -0.0398 0.0234 0.0234 0.1649 0.1649 0.2228 0.2228 0.3233 0.3233 0.4991 0.4991 0.6585 0.6585 0.7401 0.7401 0.8888 0.8888 0.9400 0.9400 0.9764 0.9764 1.0111 1.0111 1.1811 1.1811 1.2174 1.2174 1.5318 1.5318 1.5978 1.5978 1.6525 1.6525 1.7821 1.7821 1.9056 1.9056 5.0318 5.0318 5.0454 5.0454 5.1257 5.1257 5.1368 5.1368 5.1641 5.1641 5.2067 5.2067 5.6900 5.6900 5.6959 5.6959 6.3394 6.3394 6.4400 6.4400 9.0818 9.0818 9.4242 9.4242 9.7490 9.7490 9.7564 9.7564 10.0381 10.0382 10.0999 10.0999 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9210 0.9210 0.8369 0.8369 0.4081 0.4081 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9804 0.5133 ( 25890 PWs) bands (ev): -66.1609 -66.1609 -66.1592 -66.1592 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2942 -37.2942 -37.2937 -37.2937 -37.2469 -37.2469 -37.2465 -37.2465 -19.2100 -19.2100 -19.2092 -19.2092 -19.2081 -19.2081 -19.2072 -19.2072 -19.0374 -19.0374 -19.0362 -19.0362 -19.0350 -19.0350 -19.0342 -19.0342 -19.0266 -19.0266 -19.0253 -19.0253 -19.0218 -19.0218 -19.0214 -19.0214 -11.0304 -11.0304 -10.9273 -10.9273 -10.7904 -10.7904 -10.7653 -10.7653 -10.7245 -10.7245 -10.7076 -10.7076 -10.6633 -10.6633 -10.6427 -10.6427 -0.6159 -0.6159 -0.5842 -0.5842 -0.2821 -0.2821 -0.1997 -0.1997 -0.0887 -0.0887 0.0120 0.0120 0.0656 0.0656 0.1798 0.1798 0.2783 0.2783 0.3950 0.3950 0.5246 0.5246 0.6006 0.6006 0.7032 0.7032 0.7326 0.7326 0.9955 0.9955 1.0323 1.0323 1.1047 1.1047 1.1547 1.1547 1.2437 1.2437 1.4962 1.4962 1.5594 1.5594 1.6223 1.6223 1.6751 1.6751 1.7817 1.7817 5.0434 5.0434 5.0608 5.0608 5.1141 5.1141 5.1205 5.1205 5.1629 5.1629 5.1669 5.1669 5.6111 5.6111 5.6600 5.6600 6.3433 6.3433 6.4284 6.4284 9.3673 9.3673 9.6125 9.6125 9.7851 9.7851 10.0076 10.0076 10.1997 10.1997 10.2161 10.2161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9646 0.9646 0.9446 0.9446 0.4298 0.4298 0.3610 0.3610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9804-0.5977 ( 25873 PWs) bands (ev): -66.1605 -66.1605 -66.1591 -66.1591 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2942 -37.2942 -37.2937 -37.2937 -37.2467 -37.2467 -37.2464 -37.2464 -19.2097 -19.2097 -19.2091 -19.2091 -19.2083 -19.2083 -19.2074 -19.2074 -19.0375 -19.0375 -19.0366 -19.0366 -19.0347 -19.0347 -19.0342 -19.0342 -19.0257 -19.0257 -19.0253 -19.0253 -19.0224 -19.0224 -19.0214 -19.0214 -10.9883 -10.9883 -10.9161 -10.9161 -10.8078 -10.8078 -10.7830 -10.7830 -10.7793 -10.7793 -10.7115 -10.7115 -10.6508 -10.6508 -10.6179 -10.6179 -0.6495 -0.6495 -0.4923 -0.4923 -0.2554 -0.2554 -0.1199 -0.1199 -0.0717 -0.0717 -0.0220 -0.0220 0.1203 0.1203 0.1577 0.1577 0.2047 0.2047 0.3064 0.3064 0.5316 0.5316 0.6239 0.6239 0.7108 0.7108 0.8852 0.8852 0.9142 0.9142 0.9664 0.9664 1.1224 1.1224 1.1803 1.1803 1.2670 1.2670 1.3662 1.3662 1.4279 1.4279 1.5534 1.5534 1.7354 1.7354 1.8759 1.8759 5.0343 5.0343 5.0512 5.0512 5.1078 5.1078 5.1465 5.1465 5.1669 5.1669 5.1959 5.1959 5.6165 5.6165 5.6672 5.6672 6.3056 6.3056 6.4846 6.4846 9.4168 9.4168 9.4249 9.4249 9.8359 9.8359 9.8840 9.8840 10.3971 10.3971 10.5287 10.5287 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9774 0.9774 0.7161 0.7161 0.3603 0.3603 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.4706 0.0633 ( 25914 PWs) bands (ev): -66.1611 -66.1611 -66.1596 -66.1596 -47.1608 -47.1608 -47.1608 -47.1608 -47.1604 -47.1604 -47.1604 -47.1604 -38.2465 -38.2465 -38.2460 -38.2460 -37.2946 -37.2946 -37.2941 -37.2941 -37.2471 -37.2471 -37.2468 -37.2468 -19.2108 -19.2108 -19.2103 -19.2103 -19.2092 -19.2092 -19.2082 -19.2082 -19.0394 -19.0394 -19.0381 -19.0381 -19.0364 -19.0364 -19.0357 -19.0357 -19.0275 -19.0275 -19.0269 -19.0269 -19.0200 -19.0200 -19.0195 -19.0195 -10.9033 -10.9033 -10.8327 -10.8327 -10.8252 -10.8252 -10.7825 -10.7825 -10.7764 -10.7764 -10.6476 -10.6476 -10.6375 -10.6375 -10.6345 -10.6345 -0.8471 -0.8471 -0.6227 -0.6227 -0.3319 -0.3319 -0.2975 -0.2975 -0.1040 -0.1040 -0.0968 -0.0968 0.0221 0.0221 0.0890 0.0890 0.2487 0.2487 0.3080 0.3080 0.4194 0.4194 0.5611 0.5611 0.7225 0.7225 0.8210 0.8210 0.9507 0.9507 0.9664 0.9664 1.0008 1.0008 1.0438 1.0438 1.2530 1.2530 1.3134 1.3134 1.4632 1.4632 1.5747 1.5747 1.7876 1.7876 1.9345 1.9345 4.9992 4.9992 5.0134 5.0134 5.1029 5.1029 5.1799 5.1799 5.2013 5.2013 5.2271 5.2271 5.7715 5.7715 5.7925 5.7925 6.2957 6.2957 6.5004 6.5004 9.1968 9.1968 9.6256 9.6256 9.6633 9.6633 9.6891 9.6891 9.7274 9.7274 10.5195 10.5202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9841 0.9841 0.1783 0.1783 0.0431 0.0431 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.4706 0.6188 ( 25860 PWs) bands (ev): -66.1602 -66.1602 -66.1588 -66.1588 -47.1607 -47.1607 -47.1607 -47.1607 -47.1605 -47.1605 -47.1605 -47.1605 -38.2463 -38.2463 -38.2459 -38.2459 -37.2945 -37.2945 -37.2940 -37.2940 -37.2470 -37.2470 -37.2467 -37.2467 -19.2104 -19.2104 -19.2097 -19.2097 -19.2095 -19.2095 -19.2087 -19.2087 -19.0389 -19.0389 -19.0376 -19.0376 -19.0372 -19.0372 -19.0363 -19.0363 -19.0256 -19.0256 -19.0249 -19.0249 -19.0218 -19.0218 -19.0212 -19.0212 -10.8885 -10.8885 -10.8471 -10.8471 -10.7839 -10.7839 -10.7547 -10.7547 -10.7496 -10.7496 -10.6815 -10.6815 -10.6737 -10.6737 -10.6664 -10.6664 -0.7850 -0.7850 -0.5714 -0.5714 -0.4931 -0.4931 -0.2704 -0.2704 -0.1015 -0.1015 -0.0723 -0.0723 0.0056 0.0056 0.0761 0.0761 0.3753 0.3753 0.4225 0.4225 0.4881 0.4881 0.5651 0.5651 0.7266 0.7266 0.7972 0.7972 0.8875 0.8875 0.9297 0.9297 0.9755 0.9755 1.1175 1.1175 1.2256 1.2256 1.3855 1.3855 1.4027 1.4027 1.5484 1.5484 1.6772 1.6772 1.8155 1.8155 5.0237 5.0237 5.0334 5.0334 5.0836 5.0836 5.1442 5.1442 5.1980 5.1980 5.2051 5.2051 5.7486 5.7486 5.7542 5.7542 6.3438 6.3438 6.4447 6.4447 9.3879 9.3879 9.4824 9.4824 9.5817 9.5817 9.9764 9.9764 10.2983 10.2983 10.3897 10.3898 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9961 0.9961 0.7495 0.7495 0.0540 0.0540 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 25910 PWs) bands (ev): -66.1613 -66.1613 -66.1598 -66.1598 -47.1611 -47.1611 -47.1611 -47.1611 -47.1607 -47.1607 -47.1607 -47.1607 -38.2454 -38.2454 -38.2450 -38.2450 -37.2933 -37.2933 -37.2929 -37.2929 -37.2461 -37.2461 -37.2458 -37.2458 -19.2088 -19.2088 -19.2085 -19.2085 -19.2038 -19.2038 -19.2033 -19.2033 -19.0344 -19.0344 -19.0338 -19.0338 -19.0298 -19.0298 -19.0290 -19.0290 -19.0266 -19.0266 -19.0263 -19.0263 -19.0197 -19.0197 -19.0196 -19.0196 -11.2703 -11.2703 -11.1726 -11.1726 -10.8358 -10.8358 -10.8158 -10.8158 -10.7678 -10.7678 -10.7091 -10.7091 -10.6537 -10.6537 -10.6196 -10.6196 -0.8219 -0.8219 -0.7222 -0.7222 -0.2378 -0.2378 -0.2032 -0.2032 -0.1637 -0.1637 -0.0301 -0.0301 0.3505 0.3505 0.4926 0.4926 0.7846 0.7846 0.7999 0.7999 0.8596 0.8596 0.8811 0.8811 1.0775 1.0775 1.1286 1.1286 1.1572 1.1572 1.2731 1.2731 1.3732 1.3732 1.5736 1.5736 1.6399 1.6399 1.6568 1.6568 1.7092 1.7092 1.7497 1.7497 1.7903 1.7903 1.9268 1.9268 4.7699 4.7699 4.7745 4.7745 5.1537 5.1537 5.1613 5.1613 5.1988 5.1988 5.2371 5.2371 5.5821 5.5821 5.6205 5.6205 6.2660 6.2660 6.3880 6.3880 7.6521 7.6521 8.3994 8.3994 9.6858 9.6858 9.6961 9.6961 9.8944 9.8944 9.9517 9.9517 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5983 0.5983 0.4587 0.4587 0.0513 0.0513 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.5555 ( 25946 PWs) bands (ev): -66.1617 -66.1617 -66.1603 -66.1603 -47.1610 -47.1610 -47.1610 -47.1610 -47.1608 -47.1608 -47.1608 -47.1608 -38.2455 -38.2455 -38.2450 -38.2450 -37.2934 -37.2934 -37.2930 -37.2930 -37.2462 -37.2462 -37.2459 -37.2459 -19.2076 -19.2076 -19.2072 -19.2072 -19.2050 -19.2050 -19.2046 -19.2046 -19.0335 -19.0335 -19.0324 -19.0324 -19.0309 -19.0309 -19.0297 -19.0297 -19.0255 -19.0255 -19.0243 -19.0243 -19.0220 -19.0220 -19.0210 -19.0210 -11.1999 -11.1999 -11.1332 -11.1332 -10.9037 -10.9037 -10.8574 -10.8574 -10.7772 -10.7772 -10.7142 -10.7142 -10.6521 -10.6521 -10.6236 -10.6236 -0.7020 -0.7020 -0.6138 -0.6138 -0.2317 -0.2317 -0.0650 -0.0650 0.0290 0.0290 0.0669 0.0669 0.4575 0.4575 0.4886 0.4886 0.6590 0.6590 0.6876 0.6876 0.8252 0.8252 0.8496 0.8496 0.9096 0.9096 1.0615 1.0615 1.1570 1.1570 1.1939 1.1939 1.2800 1.2800 1.3150 1.3150 1.5553 1.5553 1.6702 1.6702 1.7266 1.7266 1.7662 1.7662 1.8067 1.8067 1.9061 1.9061 4.7818 4.7818 4.7835 4.7835 5.1569 5.1569 5.1607 5.1607 5.2046 5.2046 5.2207 5.2207 5.6031 5.6031 5.6188 5.6188 6.3473 6.3473 6.4127 6.4127 8.2838 8.2838 8.8289 8.8289 9.2664 9.2664 9.3947 9.3947 9.5644 9.5644 9.8033 9.8035 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5395 0.5395 0.4703 0.4703 0.0339 0.0339 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4902-0.0211 ( 25923 PWs) bands (ev): -66.1614 -66.1614 -66.1600 -66.1600 -47.1610 -47.1610 -47.1610 -47.1610 -47.1606 -47.1606 -47.1606 -47.1606 -38.2457 -38.2457 -38.2453 -38.2453 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2461 -37.2461 -19.2094 -19.2094 -19.2088 -19.2088 -19.2052 -19.2052 -19.2043 -19.2043 -19.0348 -19.0348 -19.0342 -19.0342 -19.0310 -19.0310 -19.0303 -19.0303 -19.0280 -19.0280 -19.0272 -19.0272 -19.0202 -19.0202 -19.0198 -19.0198 -11.2038 -11.2038 -11.1147 -11.1147 -10.8110 -10.8110 -10.7923 -10.7923 -10.7529 -10.7529 -10.7035 -10.7035 -10.6493 -10.6493 -10.6196 -10.6196 -0.7216 -0.7216 -0.6516 -0.6516 -0.1841 -0.1841 -0.1254 -0.1254 -0.1113 -0.1113 -0.0881 -0.0881 0.3159 0.3159 0.3747 0.3747 0.5141 0.5141 0.5721 0.5721 0.6740 0.6740 0.7559 0.7559 0.8865 0.8865 0.9953 0.9953 1.0837 1.0837 1.1073 1.1073 1.2956 1.2956 1.3844 1.3844 1.4670 1.4670 1.5803 1.5803 1.6997 1.6997 1.7779 1.7779 1.8615 1.8615 1.8862 1.8862 4.9395 4.9395 4.9451 4.9451 5.1131 5.1131 5.1422 5.1422 5.1710 5.1710 5.2075 5.2075 5.5759 5.5759 5.6017 5.6017 6.3222 6.3222 6.4054 6.4054 8.1011 8.1011 8.7015 8.7015 10.0199 10.0200 10.1604 10.1604 10.2261 10.2261 10.3268 10.3268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9671 0.9671 0.7752 0.7752 0.2935 0.2935 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4902 0.5344 ( 25929 PWs) bands (ev): -66.1614 -66.1614 -66.1600 -66.1600 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2453 -38.2453 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2461 -37.2461 -19.2086 -19.2086 -19.2079 -19.2079 -19.2059 -19.2059 -19.2053 -19.2053 -19.0345 -19.0345 -19.0333 -19.0333 -19.0319 -19.0319 -19.0308 -19.0308 -19.0268 -19.0268 -19.0251 -19.0251 -19.0219 -19.0219 -19.0214 -19.0214 -11.1500 -11.1500 -11.0845 -11.0845 -10.8617 -10.8617 -10.8190 -10.8190 -10.7621 -10.7621 -10.7003 -10.7003 -10.6547 -10.6547 -10.6272 -10.6272 -0.6537 -0.6537 -0.5741 -0.5741 -0.1975 -0.1975 -0.0796 -0.0796 -0.0050 -0.0050 0.0367 0.0367 0.3994 0.3994 0.4643 0.4643 0.4953 0.4953 0.5762 0.5762 0.6324 0.6324 0.6936 0.6936 0.8184 0.8184 0.9330 0.9330 1.0487 1.0487 1.0752 1.0752 1.2001 1.2001 1.3252 1.3252 1.4350 1.4350 1.4892 1.4892 1.6738 1.6738 1.7398 1.7398 1.8043 1.8043 1.8567 1.8567 4.9512 4.9512 4.9553 4.9553 5.1163 5.1163 5.1339 5.1339 5.1679 5.1679 5.1952 5.1952 5.5603 5.5603 5.5781 5.5781 6.3051 6.3051 6.4174 6.4174 8.6346 8.6346 9.0918 9.0918 9.6678 9.6678 9.8251 9.8251 9.9557 9.9557 10.2087 10.2087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9586 0.9586 0.8639 0.8639 0.3437 0.3437 0.0657 0.0657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4902-0.5766 ( 25910 PWs) bands (ev): -66.1612 -66.1612 -66.1598 -66.1598 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2452 -38.2452 -37.2937 -37.2937 -37.2932 -37.2932 -37.2463 -37.2463 -37.2460 -37.2460 -19.2083 -19.2083 -19.2078 -19.2078 -19.2062 -19.2062 -19.2054 -19.2054 -19.0346 -19.0346 -19.0338 -19.0338 -19.0315 -19.0315 -19.0307 -19.0307 -19.0258 -19.0258 -19.0253 -19.0253 -19.0227 -19.0227 -19.0213 -19.0213 -11.1279 -11.1279 -11.0723 -11.0723 -10.8807 -10.8807 -10.8422 -10.8422 -10.7613 -10.7613 -10.7112 -10.7112 -10.6459 -10.6459 -10.6211 -10.6211 -0.6091 -0.6091 -0.5618 -0.5618 -0.1346 -0.1346 -0.0244 -0.0244 0.0557 0.0557 0.1065 0.1065 0.2694 0.2694 0.3529 0.3529 0.4271 0.4271 0.4831 0.4831 0.6541 0.6541 0.7758 0.7758 0.8144 0.8144 0.9434 0.9434 1.0204 1.0204 1.0639 1.0639 1.2488 1.2488 1.2999 1.2999 1.4354 1.4354 1.4892 1.4892 1.6510 1.6510 1.6916 1.6916 1.8323 1.8323 1.8601 1.8601 4.9550 4.9550 4.9617 4.9617 5.1199 5.1199 5.1360 5.1360 5.1809 5.1809 5.1950 5.1950 5.5213 5.5213 5.5552 5.5552 6.3845 6.3845 6.4230 6.4230 8.8133 8.8133 9.2151 9.2151 9.6553 9.6553 9.7774 9.7774 9.8379 9.8379 10.0166 10.0166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9468 0.9468 0.8455 0.8455 0.1679 0.1679 0.0667 0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9804-0.0422 ( 25902 PWs) bands (ev): -66.1610 -66.1610 -66.1595 -66.1595 -47.1609 -47.1609 -47.1608 -47.1608 -47.1604 -47.1604 -47.1604 -47.1604 -38.2462 -38.2462 -38.2457 -38.2457 -37.2943 -37.2943 -37.2938 -37.2938 -37.2469 -37.2469 -37.2465 -37.2465 -19.2104 -19.2104 -19.2098 -19.2098 -19.2077 -19.2077 -19.2068 -19.2068 -19.0375 -19.0375 -19.0368 -19.0368 -19.0342 -19.0342 -19.0339 -19.0339 -19.0281 -19.0281 -19.0274 -19.0274 -19.0201 -19.0201 -19.0198 -19.0198 -11.0394 -11.0394 -10.9748 -10.9748 -10.7774 -10.7774 -10.7499 -10.7499 -10.7447 -10.7447 -10.6928 -10.6928 -10.6425 -10.6425 -10.6232 -10.6232 -0.6584 -0.6584 -0.5679 -0.5679 -0.2846 -0.2846 -0.2065 -0.2065 -0.1504 -0.1504 0.0064 0.0064 0.0638 0.0638 0.1408 0.1408 0.2578 0.2578 0.3056 0.3056 0.4969 0.4969 0.6387 0.6387 0.6729 0.6729 0.7598 0.7598 0.9378 0.9378 0.9765 0.9765 1.1767 1.1767 1.2260 1.2260 1.2697 1.2697 1.4599 1.4599 1.5829 1.5829 1.7052 1.7052 1.7816 1.7816 1.8568 1.8568 5.0490 5.0490 5.0761 5.0761 5.1119 5.1119 5.1299 5.1299 5.1593 5.1593 5.1817 5.1817 5.6865 5.6865 5.6908 5.6908 6.3687 6.3687 6.4192 6.4192 9.1172 9.1172 9.2657 9.2657 9.6639 9.6639 9.9019 9.9019 10.0755 10.0755 10.2703 10.2703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.9697 0.9697 0.8953 0.8953 0.4961 0.4961 0.1597 0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9804 0.5133 ( 25881 PWs) bands (ev): -66.1607 -66.1607 -66.1591 -66.1591 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2942 -37.2942 -37.2937 -37.2937 -37.2468 -37.2468 -37.2465 -37.2465 -19.2099 -19.2099 -19.2093 -19.2093 -19.2079 -19.2079 -19.2074 -19.2074 -19.0373 -19.0373 -19.0364 -19.0364 -19.0349 -19.0349 -19.0342 -19.0342 -19.0266 -19.0266 -19.0253 -19.0253 -19.0217 -19.0217 -19.0214 -19.0214 -11.0108 -11.0108 -10.9620 -10.9620 -10.7806 -10.7806 -10.7537 -10.7537 -10.7308 -10.7308 -10.6848 -10.6848 -10.6766 -10.6766 -10.6523 -10.6523 -0.6187 -0.6187 -0.5968 -0.5968 -0.2101 -0.2101 -0.1526 -0.1526 -0.0939 -0.0939 -0.0672 -0.0672 0.0028 0.0028 0.1178 0.1178 0.4158 0.4158 0.4384 0.4384 0.5107 0.5107 0.5452 0.5452 0.6599 0.6599 0.7621 0.7621 0.9754 0.9754 1.0118 1.0118 1.0814 1.0814 1.2117 1.2117 1.3217 1.3217 1.4164 1.4164 1.6025 1.6025 1.6325 1.6325 1.6730 1.6730 1.7475 1.7475 5.0467 5.0467 5.0759 5.0759 5.0925 5.0925 5.1173 5.1173 5.1657 5.1657 5.1702 5.1702 5.6244 5.6244 5.6505 5.6505 6.3619 6.3619 6.4068 6.4068 9.3945 9.3945 9.5171 9.5171 9.8764 9.8764 10.0444 10.0444 10.0990 10.0990 10.2337 10.2337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.9926 0.9926 0.9557 0.9557 0.3807 0.3807 0.3068 0.3068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9804-0.5977 ( 25890 PWs) bands (ev): -66.1609 -66.1609 -66.1593 -66.1593 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2943 -37.2943 -37.2938 -37.2938 -37.2468 -37.2468 -37.2465 -37.2465 -19.2097 -19.2097 -19.2093 -19.2093 -19.2082 -19.2082 -19.2074 -19.2074 -19.0374 -19.0374 -19.0368 -19.0368 -19.0346 -19.0346 -19.0342 -19.0342 -19.0256 -19.0256 -19.0254 -19.0254 -19.0224 -19.0224 -19.0214 -19.0214 -10.9718 -10.9718 -10.9348 -10.9348 -10.8241 -10.8241 -10.8032 -10.8032 -10.7372 -10.7372 -10.7040 -10.7040 -10.6500 -10.6500 -10.6295 -10.6295 -0.6208 -0.6208 -0.5191 -0.5191 -0.2292 -0.2292 -0.1226 -0.1226 -0.1169 -0.1169 -0.0230 -0.0230 0.0774 0.0774 0.1655 0.1655 0.2372 0.2372 0.2853 0.2853 0.6076 0.6076 0.6625 0.6625 0.7184 0.7184 0.8375 0.8375 0.8654 0.8654 0.9513 0.9513 1.1115 1.1115 1.1725 1.1725 1.2829 1.2829 1.3707 1.3707 1.5374 1.5374 1.5622 1.5622 1.7105 1.7105 1.8100 1.8100 5.0554 5.0554 5.0718 5.0718 5.0964 5.0964 5.1313 5.1313 5.1674 5.1674 5.1783 5.1783 5.6318 5.6318 5.6575 5.6575 6.3457 6.3457 6.4368 6.4368 9.4003 9.4003 9.4247 9.4247 9.9012 9.9012 10.0070 10.0070 10.1322 10.1322 10.4126 10.4126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9901 0.9901 0.8852 0.8852 0.3510 0.3510 0.1958 0.1958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4706 0.0633 ( 25876 PWs) bands (ev): -66.1605 -66.1605 -66.1591 -66.1591 -47.1608 -47.1608 -47.1608 -47.1608 -47.1604 -47.1604 -47.1604 -47.1604 -38.2464 -38.2464 -38.2459 -38.2459 -37.2946 -37.2946 -37.2941 -37.2941 -37.2470 -37.2470 -37.2467 -37.2467 -19.2107 -19.2107 -19.2105 -19.2105 -19.2088 -19.2088 -19.2084 -19.2084 -19.0391 -19.0391 -19.0385 -19.0385 -19.0361 -19.0361 -19.0358 -19.0358 -19.0273 -19.0273 -19.0271 -19.0271 -19.0199 -19.0199 -19.0196 -19.0196 -10.8877 -10.8877 -10.8473 -10.8473 -10.8258 -10.8258 -10.8240 -10.8240 -10.7179 -10.7179 -10.6697 -10.6697 -10.6338 -10.6338 -10.6336 -10.6336 -0.7678 -0.7678 -0.5977 -0.5977 -0.4420 -0.4420 -0.2469 -0.2469 -0.2340 -0.2340 -0.1108 -0.1108 -0.0461 -0.0461 -0.0026 -0.0026 0.3495 0.3495 0.3830 0.3830 0.5817 0.5817 0.6013 0.6013 0.7074 0.7074 0.7814 0.7814 0.8880 0.8880 0.9235 0.9235 1.0557 1.0557 1.0624 1.0624 1.2119 1.2119 1.4289 1.4289 1.4859 1.4859 1.5790 1.5790 1.7339 1.7339 1.8425 1.8425 5.0316 5.0316 5.0435 5.0435 5.0988 5.0988 5.1584 5.1584 5.2017 5.2017 5.2088 5.2088 5.7787 5.7787 5.7883 5.7883 6.3349 6.3349 6.4347 6.4347 9.3500 9.3500 9.6123 9.6123 9.7677 9.7677 9.8089 9.8089 9.8763 9.8763 10.1583 10.1585 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9883 0.9883 0.5131 0.5131 0.0419 0.0419 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4706 0.6188 ( 25868 PWs) bands (ev): -66.1604 -66.1604 -66.1589 -66.1589 -47.1607 -47.1607 -47.1607 -47.1607 -47.1605 -47.1605 -47.1605 -47.1605 -38.2463 -38.2463 -38.2459 -38.2459 -37.2945 -37.2945 -37.2940 -37.2940 -37.2470 -37.2470 -37.2467 -37.2467 -19.2103 -19.2103 -19.2100 -19.2100 -19.2092 -19.2092 -19.2088 -19.2088 -19.0388 -19.0388 -19.0380 -19.0380 -19.0369 -19.0369 -19.0364 -19.0364 -19.0256 -19.0256 -19.0249 -19.0249 -19.0218 -19.0218 -19.0212 -19.0212 -10.8797 -10.8797 -10.8592 -10.8592 -10.7817 -10.7817 -10.7732 -10.7732 -10.7188 -10.7188 -10.6899 -10.6899 -10.6741 -10.6741 -10.6689 -10.6689 -0.7212 -0.7212 -0.5973 -0.5973 -0.4292 -0.4292 -0.2312 -0.2312 -0.1930 -0.1930 -0.1312 -0.1312 -0.0906 -0.0906 -0.0182 -0.0182 0.3750 0.3750 0.4356 0.4356 0.5658 0.5658 0.6542 0.6542 0.6821 0.6821 0.8176 0.8176 0.9021 0.9021 0.9954 0.9954 1.0429 1.0429 1.1224 1.1224 1.2819 1.2819 1.3850 1.3850 1.4634 1.4634 1.4839 1.4839 1.6050 1.6050 1.7192 1.7192 5.0249 5.0249 5.0418 5.0418 5.0905 5.0905 5.1269 5.1269 5.1991 5.1991 5.2018 5.2018 5.7506 5.7506 5.7545 5.7545 6.3634 6.3634 6.4127 6.4127 9.5092 9.5092 9.5147 9.5147 9.6931 9.6931 10.0130 10.0130 10.1578 10.1578 10.3165 10.3166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9936 0.9936 0.9140 0.9140 0.0500 0.0500 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.5555 ( 25946 PWs) bands (ev): -66.1617 -66.1617 -66.1603 -66.1603 -47.1610 -47.1610 -47.1610 -47.1610 -47.1608 -47.1608 -47.1608 -47.1608 -38.2455 -38.2455 -38.2450 -38.2450 -37.2934 -37.2934 -37.2930 -37.2930 -37.2462 -37.2462 -37.2459 -37.2459 -19.2076 -19.2076 -19.2072 -19.2072 -19.2050 -19.2050 -19.2046 -19.2046 -19.0335 -19.0335 -19.0324 -19.0324 -19.0309 -19.0309 -19.0297 -19.0297 -19.0255 -19.0255 -19.0243 -19.0243 -19.0220 -19.0220 -19.0210 -19.0210 -11.1999 -11.1999 -11.1333 -11.1333 -10.9036 -10.9036 -10.8575 -10.8575 -10.7773 -10.7773 -10.7142 -10.7142 -10.6520 -10.6520 -10.6236 -10.6236 -0.7019 -0.7019 -0.6139 -0.6139 -0.2318 -0.2318 -0.0650 -0.0650 0.0289 0.0289 0.0669 0.0669 0.4575 0.4575 0.4886 0.4886 0.6590 0.6590 0.6877 0.6877 0.8251 0.8251 0.8497 0.8497 0.9096 0.9096 1.0615 1.0615 1.1570 1.1570 1.1939 1.1939 1.2800 1.2800 1.3150 1.3150 1.5552 1.5552 1.6702 1.6702 1.7266 1.7266 1.7663 1.7663 1.8067 1.8067 1.9061 1.9061 4.7814 4.7814 4.7838 4.7838 5.1570 5.1570 5.1607 5.1607 5.2047 5.2047 5.2207 5.2207 5.6033 5.6033 5.6187 5.6187 6.3474 6.3474 6.4126 6.4126 8.2838 8.2838 8.8289 8.8289 9.2664 9.2664 9.3947 9.3947 9.5644 9.5644 9.8027 9.8028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5386 0.5386 0.4711 0.4711 0.0338 0.0338 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4902 0.0211 ( 25923 PWs) bands (ev): -66.1614 -66.1614 -66.1600 -66.1600 -47.1610 -47.1610 -47.1610 -47.1610 -47.1606 -47.1606 -47.1606 -47.1606 -38.2457 -38.2457 -38.2453 -38.2453 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2461 -37.2461 -19.2094 -19.2094 -19.2088 -19.2088 -19.2052 -19.2052 -19.2043 -19.2043 -19.0348 -19.0348 -19.0342 -19.0342 -19.0310 -19.0310 -19.0303 -19.0303 -19.0280 -19.0280 -19.0272 -19.0272 -19.0202 -19.0202 -19.0198 -19.0198 -11.2038 -11.2038 -11.1147 -11.1147 -10.8110 -10.8110 -10.7923 -10.7923 -10.7530 -10.7530 -10.7035 -10.7035 -10.6493 -10.6493 -10.6196 -10.6196 -0.7217 -0.7217 -0.6516 -0.6516 -0.1841 -0.1841 -0.1255 -0.1255 -0.1114 -0.1114 -0.0880 -0.0880 0.3160 0.3160 0.3747 0.3747 0.5140 0.5140 0.5720 0.5720 0.6740 0.6740 0.7560 0.7560 0.8865 0.8865 0.9953 0.9953 1.0837 1.0837 1.1073 1.1073 1.2956 1.2956 1.3844 1.3844 1.4670 1.4670 1.5803 1.5803 1.6997 1.6997 1.7779 1.7779 1.8614 1.8614 1.8862 1.8862 4.9394 4.9394 4.9452 4.9452 5.1131 5.1131 5.1422 5.1422 5.1710 5.1710 5.2076 5.2076 5.5761 5.5761 5.6014 5.6014 6.3222 6.3222 6.4054 6.4054 8.1011 8.1011 8.7015 8.7015 10.0200 10.0200 10.1603 10.1603 10.2261 10.2261 10.3268 10.3268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.9670 0.7754 0.7754 0.2942 0.2942 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4902-0.5344 ( 25929 PWs) bands (ev): -66.1614 -66.1614 -66.1600 -66.1600 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2453 -38.2453 -37.2937 -37.2937 -37.2932 -37.2932 -37.2464 -37.2464 -37.2461 -37.2461 -19.2086 -19.2086 -19.2079 -19.2079 -19.2059 -19.2059 -19.2053 -19.2053 -19.0345 -19.0345 -19.0333 -19.0333 -19.0319 -19.0319 -19.0308 -19.0308 -19.0268 -19.0268 -19.0251 -19.0251 -19.0219 -19.0219 -19.0214 -19.0214 -11.1500 -11.1500 -11.0845 -11.0845 -10.8616 -10.8616 -10.8191 -10.8191 -10.7622 -10.7622 -10.7003 -10.7003 -10.6546 -10.6546 -10.6272 -10.6272 -0.6537 -0.6537 -0.5742 -0.5742 -0.1976 -0.1976 -0.0796 -0.0796 -0.0051 -0.0051 0.0368 0.0368 0.3993 0.3993 0.4643 0.4643 0.4954 0.4954 0.5762 0.5762 0.6324 0.6324 0.6935 0.6935 0.8184 0.8184 0.9330 0.9330 1.0488 1.0488 1.0753 1.0753 1.2001 1.2001 1.3253 1.3253 1.4350 1.4350 1.4893 1.4893 1.6737 1.6737 1.7398 1.7398 1.8043 1.8043 1.8566 1.8566 4.9510 4.9510 4.9555 4.9555 5.1163 5.1163 5.1340 5.1340 5.1680 5.1680 5.1951 5.1951 5.5601 5.5601 5.5784 5.5784 6.3052 6.3052 6.4173 6.4173 8.6346 8.6346 9.0918 9.0918 9.6678 9.6678 9.8250 9.8250 9.9558 9.9558 10.2087 10.2087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9586 0.9586 0.8635 0.8635 0.3423 0.3423 0.0662 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4902 0.5766 ( 25910 PWs) bands (ev): -66.1612 -66.1612 -66.1598 -66.1598 -47.1609 -47.1609 -47.1609 -47.1609 -47.1607 -47.1607 -47.1607 -47.1607 -38.2457 -38.2457 -38.2452 -38.2452 -37.2937 -37.2937 -37.2932 -37.2932 -37.2463 -37.2463 -37.2460 -37.2460 -19.2083 -19.2083 -19.2078 -19.2078 -19.2062 -19.2062 -19.2054 -19.2054 -19.0346 -19.0346 -19.0338 -19.0338 -19.0315 -19.0315 -19.0307 -19.0307 -19.0258 -19.0258 -19.0253 -19.0253 -19.0227 -19.0227 -19.0213 -19.0213 -11.1280 -11.1280 -11.0722 -11.0722 -10.8808 -10.8808 -10.8421 -10.8421 -10.7612 -10.7612 -10.7112 -10.7112 -10.6460 -10.6460 -10.6211 -10.6211 -0.6093 -0.6093 -0.5616 -0.5616 -0.1346 -0.1346 -0.0244 -0.0244 0.0556 0.0556 0.1065 0.1065 0.2693 0.2693 0.3529 0.3529 0.4271 0.4271 0.4831 0.4831 0.6541 0.6541 0.7758 0.7758 0.8143 0.8143 0.9434 0.9434 1.0204 1.0204 1.0639 1.0639 1.2488 1.2488 1.2999 1.2999 1.4354 1.4354 1.4892 1.4892 1.6510 1.6510 1.6917 1.6917 1.8323 1.8323 1.8601 1.8601 4.9552 4.9552 4.9615 4.9615 5.1200 5.1200 5.1359 5.1359 5.1808 5.1808 5.1950 5.1950 5.5212 5.5212 5.5552 5.5552 6.3844 6.3844 6.4231 6.4231 8.8133 8.8133 9.2151 9.2151 9.6553 9.6553 9.7774 9.7774 9.8379 9.8379 10.0165 10.0165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9466 0.9466 0.8460 0.8460 0.1683 0.1683 0.0665 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9804 0.0422 ( 25902 PWs) bands (ev): -66.1610 -66.1610 -66.1595 -66.1595 -47.1609 -47.1609 -47.1608 -47.1608 -47.1604 -47.1604 -47.1604 -47.1604 -38.2462 -38.2462 -38.2457 -38.2457 -37.2943 -37.2943 -37.2938 -37.2938 -37.2469 -37.2469 -37.2465 -37.2465 -19.2104 -19.2104 -19.2098 -19.2098 -19.2077 -19.2077 -19.2068 -19.2068 -19.0375 -19.0375 -19.0368 -19.0368 -19.0342 -19.0342 -19.0339 -19.0339 -19.0281 -19.0281 -19.0274 -19.0274 -19.0201 -19.0201 -19.0198 -19.0198 -11.0394 -11.0394 -10.9748 -10.9748 -10.7774 -10.7774 -10.7500 -10.7500 -10.7447 -10.7447 -10.6927 -10.6927 -10.6425 -10.6425 -10.6232 -10.6232 -0.6584 -0.6584 -0.5679 -0.5679 -0.2846 -0.2846 -0.2066 -0.2066 -0.1504 -0.1504 0.0063 0.0063 0.0638 0.0638 0.1409 0.1409 0.2579 0.2579 0.3056 0.3056 0.4969 0.4969 0.6387 0.6387 0.6730 0.6730 0.7598 0.7598 0.9377 0.9377 0.9765 0.9765 1.1767 1.1767 1.2261 1.2261 1.2697 1.2697 1.4599 1.4599 1.5829 1.5829 1.7052 1.7052 1.7816 1.7816 1.8567 1.8567 5.0490 5.0490 5.0761 5.0761 5.1119 5.1119 5.1299 5.1299 5.1593 5.1593 5.1817 5.1817 5.6867 5.6867 5.6907 5.6907 6.3687 6.3687 6.4192 6.4192 9.1172 9.1172 9.2657 9.2657 9.6639 9.6639 9.9020 9.9020 10.0755 10.0755 10.2703 10.2703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.9697 0.9697 0.8951 0.8951 0.4969 0.4969 0.1593 0.1593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9804-0.5133 ( 25881 PWs) bands (ev): -66.1607 -66.1607 -66.1592 -66.1592 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2942 -37.2942 -37.2937 -37.2937 -37.2468 -37.2468 -37.2465 -37.2465 -19.2099 -19.2099 -19.2093 -19.2093 -19.2079 -19.2079 -19.2074 -19.2074 -19.0373 -19.0373 -19.0364 -19.0364 -19.0349 -19.0349 -19.0342 -19.0342 -19.0266 -19.0266 -19.0253 -19.0253 -19.0217 -19.0217 -19.0214 -19.0214 -11.0108 -11.0108 -10.9620 -10.9620 -10.7805 -10.7805 -10.7538 -10.7538 -10.7309 -10.7309 -10.6848 -10.6848 -10.6765 -10.6765 -10.6523 -10.6523 -0.6187 -0.6187 -0.5967 -0.5967 -0.2101 -0.2101 -0.1526 -0.1526 -0.0939 -0.0939 -0.0671 -0.0671 0.0028 0.0028 0.1178 0.1178 0.4158 0.4158 0.4384 0.4384 0.5106 0.5106 0.5453 0.5453 0.6599 0.6599 0.7621 0.7621 0.9755 0.9755 1.0117 1.0117 1.0815 1.0815 1.2117 1.2117 1.3217 1.3217 1.4163 1.4163 1.6025 1.6025 1.6325 1.6325 1.6730 1.6730 1.7474 1.7474 5.0466 5.0466 5.0760 5.0760 5.0926 5.0926 5.1173 5.1173 5.1657 5.1657 5.1701 5.1701 5.6243 5.6243 5.6506 5.6506 6.3620 6.3620 6.4066 6.4066 9.3945 9.3945 9.5170 9.5170 9.8764 9.8764 10.0444 10.0444 10.0991 10.0991 10.2337 10.2337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.9925 0.9925 0.9556 0.9556 0.3807 0.3807 0.3075 0.3075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9804 0.5977 ( 25890 PWs) bands (ev): -66.1609 -66.1609 -66.1593 -66.1593 -47.1608 -47.1608 -47.1607 -47.1607 -47.1606 -47.1606 -47.1605 -47.1605 -38.2461 -38.2461 -38.2457 -38.2457 -37.2943 -37.2943 -37.2938 -37.2938 -37.2468 -37.2468 -37.2465 -37.2465 -19.2097 -19.2097 -19.2093 -19.2093 -19.2082 -19.2082 -19.2074 -19.2074 -19.0374 -19.0374 -19.0368 -19.0368 -19.0346 -19.0346 -19.0342 -19.0342 -19.0256 -19.0256 -19.0254 -19.0254 -19.0224 -19.0224 -19.0214 -19.0214 -10.9718 -10.9718 -10.9348 -10.9348 -10.8241 -10.8241 -10.8032 -10.8032 -10.7372 -10.7372 -10.7039 -10.7039 -10.6501 -10.6501 -10.6295 -10.6295 -0.6208 -0.6208 -0.5191 -0.5191 -0.2292 -0.2292 -0.1227 -0.1227 -0.1170 -0.1170 -0.0230 -0.0230 0.0774 0.0774 0.1655 0.1655 0.2372 0.2372 0.2853 0.2853 0.6075 0.6075 0.6625 0.6625 0.7185 0.7185 0.8375 0.8375 0.8654 0.8654 0.9512 0.9512 1.1115 1.1115 1.1726 1.1726 1.2829 1.2829 1.3707 1.3707 1.5375 1.5375 1.5621 1.5621 1.7106 1.7106 1.8100 1.8100 5.0554 5.0554 5.0718 5.0718 5.0963 5.0963 5.1313 5.1313 5.1675 5.1675 5.1783 5.1783 5.6320 5.6320 5.6574 5.6574 6.3457 6.3457 6.4368 6.4368 9.4003 9.4003 9.4247 9.4247 9.9012 9.9012 10.0070 10.0070 10.1321 10.1321 10.4126 10.4126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9902 0.9902 0.8851 0.8851 0.3499 0.3499 0.1961 0.1961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.4706-0.6188 ( 25868 PWs) bands (ev): -66.1604 -66.1604 -66.1589 -66.1589 -47.1607 -47.1607 -47.1607 -47.1607 -47.1605 -47.1605 -47.1605 -47.1605 -38.2463 -38.2463 -38.2459 -38.2459 -37.2945 -37.2945 -37.2940 -37.2940 -37.2470 -37.2470 -37.2467 -37.2467 -19.2103 -19.2103 -19.2100 -19.2100 -19.2092 -19.2092 -19.2088 -19.2088 -19.0388 -19.0388 -19.0380 -19.0380 -19.0369 -19.0369 -19.0364 -19.0364 -19.0256 -19.0256 -19.0249 -19.0249 -19.0218 -19.0218 -19.0212 -19.0212 -10.8797 -10.8797 -10.8593 -10.8593 -10.7816 -10.7816 -10.7732 -10.7732 -10.7188 -10.7188 -10.6899 -10.6899 -10.6741 -10.6741 -10.6688 -10.6688 -0.7211 -0.7211 -0.5974 -0.5974 -0.4292 -0.4292 -0.2312 -0.2312 -0.1929 -0.1929 -0.1312 -0.1312 -0.0906 -0.0906 -0.0182 -0.0182 0.3751 0.3751 0.4355 0.4355 0.5658 0.5658 0.6542 0.6542 0.6821 0.6821 0.8176 0.8176 0.9022 0.9022 0.9954 0.9954 1.0430 1.0430 1.1223 1.1223 1.2819 1.2819 1.3850 1.3850 1.4634 1.4634 1.4839 1.4839 1.6049 1.6049 1.7192 1.7192 5.0249 5.0249 5.0419 5.0419 5.0905 5.0905 5.1269 5.1269 5.1991 5.1991 5.2018 5.2018 5.7505 5.7505 5.7546 5.7546 6.3634 6.3634 6.4127 6.4127 9.5091 9.5091 9.5147 9.5147 9.6931 9.6931 10.0130 10.0130 10.1577 10.1577 10.3165 10.3165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9936 0.9936 0.9142 0.9142 0.0500 0.0500 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.1591 ev ! total energy = -1009.80558623 Ry Harris-Foulkes estimate = -1009.80558624 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -633.53127496 Ry hartree contribution = 352.11046237 Ry xc contribution = -185.63920894 Ry ewald contribution = -542.74285244 Ry smearing contrib. (-TS) = -0.00271225 Ry convergence has been achieved in 31 iterations Writing output data file Na2CrCl4.save init_run : 11.66s CPU 11.85s WALL ( 1 calls) electrons : 978.24s CPU 984.77s WALL ( 1 calls) Called by init_run: wfcinit : 11.06s CPU 11.16s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 816.29s CPU 821.65s WALL ( 31 calls) sum_band : 156.46s CPU 157.59s WALL ( 31 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 32 calls) v_h : 0.03s CPU 0.03s WALL ( 32 calls) v_xc : 0.33s CPU 0.34s WALL ( 32 calls) newd : 4.45s CPU 4.48s WALL ( 32 calls) mix_rho : 0.42s CPU 0.43s WALL ( 31 calls) Called by c_bands: init_us_2 : 2.44s CPU 2.50s WALL ( 1764 calls) cegterg : 780.78s CPU 785.78s WALL ( 868 calls) Called by sum_band: sum_band:bec : 9.16s CPU 9.16s WALL ( 868 calls) addusdens : 1.86s CPU 1.88s WALL ( 31 calls) Called by *egterg: h_psi : 597.55s CPU 602.34s WALL ( 2632 calls) s_psi : 38.71s CPU 38.77s WALL ( 2632 calls) g_psi : 0.65s CPU 0.66s WALL ( 1736 calls) cdiaghg : 74.48s CPU 74.72s WALL ( 2604 calls) cegterg:over : 26.12s CPU 26.05s WALL ( 1736 calls) cegterg:upda : 17.66s CPU 17.73s WALL ( 1736 calls) cegterg:last : 10.84s CPU 10.84s WALL ( 868 calls) cdiaghg:chol : 3.15s CPU 3.27s WALL ( 2604 calls) cdiaghg:inve : 2.48s CPU 2.54s WALL ( 2604 calls) cdiaghg:para : 5.20s CPU 5.14s WALL ( 5208 calls) Called by h_psi: h_psi:vloc : 518.88s CPU 523.53s WALL ( 2632 calls) h_psi:vnl : 76.96s CPU 77.08s WALL ( 2632 calls) add_vuspsi : 40.50s CPU 40.58s WALL ( 2632 calls) General routines calbec : 53.00s CPU 53.01s WALL ( 3500 calls) fft : 0.98s CPU 0.96s WALL ( 976 calls) ffts : 0.26s CPU 0.24s WALL ( 252 calls) fftw : 621.49s CPU 626.94s WALL ( 1318500 calls) interpolate : 0.51s CPU 0.50s WALL ( 252 calls) Parallel routines fft_scatter : 311.57s CPU 313.88s WALL ( 1319728 calls) PWSCF : 16m49.25s CPU 17m 0.58s WALL This run was terminated on: 9: 1:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=