Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 76 21 3493 2615 394 Max 94 77 22 3495 2640 398 Sum 3355 2765 785 125803 94573 14265 bravais-lattice index = 14 lattice parameter (alat) = 13.0131 a.u. unit-cell volume = 1276.5531 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 13.013108 celldm(2)= 0.959151 celldm(3)= 0.875909 celldm(4)= 0.408977 celldm(5)= 0.483638 celldm(6)= 0.600924 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.576377 0.766655 0.000000 ) a(3) = ( 0.423623 0.129690 0.755606 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.751807 -0.431602 ) b(2) = ( 0.000000 1.304367 -0.223877 ) b(3) = ( 0.000000 0.000000 1.323440 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2646881), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5293761), wk = 0.0160000 k( 4) = ( 0.0000000 0.2608734 -0.0447755), wk = 0.0160000 k( 5) = ( 0.0000000 0.2608734 0.2199126), wk = 0.0160000 k( 6) = ( 0.0000000 0.2608734 0.4846007), wk = 0.0160000 k( 7) = ( 0.0000000 0.2608734 -0.5741516), wk = 0.0160000 k( 8) = ( 0.0000000 0.2608734 -0.3094636), wk = 0.0160000 k( 9) = ( 0.0000000 0.5217468 -0.0895510), wk = 0.0160000 k( 10) = ( 0.0000000 0.5217468 0.1751371), wk = 0.0160000 k( 11) = ( 0.0000000 0.5217468 0.4398252), wk = 0.0160000 k( 12) = ( 0.0000000 0.5217468 -0.6189271), wk = 0.0160000 k( 13) = ( 0.0000000 0.5217468 -0.3542390), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1503615 -0.0863203), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1503615 0.1783677), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1503615 0.4430558), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1503615 -0.6156965), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1503615 -0.3510084), wk = 0.0160000 k( 19) = ( 0.2000000 0.1105119 -0.1310958), wk = 0.0160000 k( 20) = ( 0.2000000 0.1105119 0.1335923), wk = 0.0160000 k( 21) = ( 0.2000000 0.1105119 0.3982803), wk = 0.0160000 k( 22) = ( 0.2000000 0.1105119 -0.6604720), wk = 0.0160000 k( 23) = ( 0.2000000 0.1105119 -0.3957839), wk = 0.0160000 k( 24) = ( 0.2000000 0.3713853 -0.1758713), wk = 0.0160000 k( 25) = ( 0.2000000 0.3713853 0.0888168), wk = 0.0160000 k( 26) = ( 0.2000000 0.3713853 0.3535048), wk = 0.0160000 k( 27) = ( 0.2000000 0.3713853 -0.7052474), wk = 0.0160000 k( 28) = ( 0.2000000 0.3713853 -0.4405594), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6721083 0.0032306), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6721083 0.2679187), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6721083 0.5326068), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6721083 -0.5261455), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6721083 -0.2614574), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4112349 -0.0415449), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4112349 0.2231432), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4112349 0.4878313), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4112349 -0.5709210), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4112349 -0.3062329), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3007230 -0.1726407), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3007230 0.0920474), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3007230 0.3567355), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3007230 -0.7020168), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3007230 -0.4373287), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0398496 -0.2174162), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0398496 0.0472719), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0398496 0.3119600), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0398496 -0.7467923), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0398496 -0.4821042), wk = 0.0160000 k( 49) = ( 0.4000000 0.2210238 -0.2621916), wk = 0.0160000 k( 50) = ( 0.4000000 0.2210238 0.0024964), wk = 0.0160000 k( 51) = ( 0.4000000 0.2210238 0.2671845), wk = 0.0160000 k( 52) = ( 0.4000000 0.2210238 -0.7915678), wk = 0.0160000 k( 53) = ( 0.4000000 0.2210238 -0.5268797), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8224698 -0.0830897), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8224698 0.1815984), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8224698 0.4462864), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8224698 -0.6124658), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8224698 -0.3477778), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5615964 -0.1278652), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5615964 0.1368229), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5615964 0.4015110), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5615964 -0.6572413), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5615964 -0.3925533), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 125803 G-vectors FFT dimensions: ( 75, 72, 72) Smooth grid: 94573 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 668, 76) NL pseudopotentials 0.65 Mb ( 334, 128) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3495) G-vector shells 0.02 Mb ( 3228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 668, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.30 Mb ( 128, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.97473, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 31.1 secs total energy = -479.32249814 Ry Harris-Foulkes estimate = -481.81727913 Ry estimated scf accuracy < 3.39682351 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 3.3 total cpu time spent up to now is 53.7 secs total energy = -479.89404544 Ry Harris-Foulkes estimate = -482.00910450 Ry estimated scf accuracy < 4.71524030 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.9 secs total energy = -480.81820665 Ry Harris-Foulkes estimate = -480.83335274 Ry estimated scf accuracy < 0.04532603 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 4.9 total cpu time spent up to now is 95.7 secs total energy = -480.82516428 Ry Harris-Foulkes estimate = -480.82594350 Ry estimated scf accuracy < 0.00171972 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 5.3 total cpu time spent up to now is 119.7 secs total energy = -480.82548177 Ry Harris-Foulkes estimate = -480.82545889 Ry estimated scf accuracy < 0.00003634 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 141.4 secs total energy = -480.82549290 Ry Harris-Foulkes estimate = -480.82549268 Ry estimated scf accuracy < 0.00000721 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.4 secs total energy = -480.82549390 Ry Harris-Foulkes estimate = -480.82549394 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 2.6 total cpu time spent up to now is 180.6 secs total energy = -480.82549392 Ry Harris-Foulkes estimate = -480.82549394 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 199.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11805 PWs) bands (ev): -49.4072 -49.4072 -49.4021 -49.4021 -49.3973 -49.3973 -49.3933 -49.3933 -21.4938 -21.4938 -21.4933 -21.4933 -21.4789 -21.4789 -21.4486 -21.4486 -21.3353 -21.3353 -21.3301 -21.3301 -21.3059 -21.3059 -21.2940 -21.2940 -21.2912 -21.2912 -21.2765 -21.2765 -21.2164 -21.2164 -21.2115 -21.2115 -13.9448 -13.9448 -13.6914 -13.6914 -13.6244 -13.6244 -13.6183 -13.6183 -4.9412 -4.9412 -4.9047 -4.9047 -4.5524 -4.5524 -4.2737 -4.2737 -2.0949 -2.0949 -1.8559 -1.8559 -1.5334 -1.5334 -1.1118 -1.1118 -0.1162 -0.1162 0.3761 0.3761 0.5419 0.5419 0.9522 0.9522 2.8090 2.8090 5.7174 5.7174 6.3754 6.3754 6.4984 6.4984 7.6527 7.6527 7.6923 7.6923 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 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 0.2647 ( 11815 PWs) bands (ev): -49.4067 -49.4067 -49.4019 -49.4019 -49.3976 -49.3976 -49.3937 -49.3937 -21.4934 -21.4934 -21.4917 -21.4917 -21.4763 -21.4763 -21.4506 -21.4506 -21.3322 -21.3321 -21.3281 -21.3281 -21.3042 -21.3042 -21.2954 -21.2954 -21.2889 -21.2889 -21.2769 -21.2769 -21.2253 -21.2253 -21.2134 -21.2134 -13.9122 -13.9122 -13.6986 -13.6986 -13.6403 -13.6403 -13.6277 -13.6277 -4.9393 -4.9393 -4.8864 -4.8864 -4.5465 -4.5465 -4.3292 -4.3292 -2.0419 -2.0419 -1.8350 -1.8350 -1.5698 -1.5698 -1.2305 -1.2305 -0.0661 -0.0661 0.3953 0.3953 0.5634 0.5634 0.8658 0.8658 3.2300 3.2300 5.9179 5.9179 6.2767 6.2767 6.4871 6.4871 7.4040 7.4040 7.5357 7.5357 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 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 0.5294 ( 11823 PWs) bands (ev): -49.4058 -49.4058 -49.4011 -49.4011 -49.3986 -49.3986 -49.3944 -49.3944 -21.4914 -21.4914 -21.4906 -21.4906 -21.4709 -21.4709 -21.4549 -21.4549 -21.3269 -21.3268 -21.3250 -21.3250 -21.3036 -21.3036 -21.2931 -21.2931 -21.2820 -21.2820 -21.2745 -21.2745 -21.2508 -21.2508 -21.2137 -21.2137 -13.8347 -13.8347 -13.7329 -13.7329 -13.6676 -13.6676 -13.6436 -13.6436 -4.9654 -4.9654 -4.7707 -4.7707 -4.6087 -4.6087 -4.4043 -4.4043 -1.9111 -1.9111 -1.8027 -1.8027 -1.6234 -1.6234 -1.4660 -1.4660 0.0597 0.0597 0.4269 0.4269 0.5374 0.5374 0.7877 0.7877 4.1251 4.1251 5.4674 5.4674 6.3530 6.3530 6.6344 6.6344 7.1949 7.1949 7.7179 7.7179 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 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 0.2609-0.0448 ( 11815 PWs) bands (ev): -49.4067 -49.4067 -49.4019 -49.4019 -49.3976 -49.3976 -49.3937 -49.3937 -21.4934 -21.4934 -21.4917 -21.4917 -21.4763 -21.4763 -21.4506 -21.4506 -21.3322 -21.3321 -21.3281 -21.3281 -21.3042 -21.3042 -21.2954 -21.2954 -21.2889 -21.2889 -21.2769 -21.2769 -21.2253 -21.2253 -21.2134 -21.2134 -13.9122 -13.9122 -13.6986 -13.6986 -13.6403 -13.6403 -13.6277 -13.6277 -4.9393 -4.9393 -4.8864 -4.8864 -4.5465 -4.5465 -4.3292 -4.3292 -2.0419 -2.0419 -1.8350 -1.8350 -1.5698 -1.5698 -1.2305 -1.2305 -0.0661 -0.0661 0.3953 0.3953 0.5634 0.5634 0.8658 0.8658 3.2300 3.2300 5.9179 5.9179 6.2767 6.2767 6.4871 6.4871 7.4040 7.4040 7.5357 7.5357 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 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 0.2609 0.2199 ( 11788 PWs) bands (ev): -49.4062 -49.4062 -49.4013 -49.4013 -49.3982 -49.3982 -49.3942 -49.3942 -21.4939 -21.4939 -21.4906 -21.4906 -21.4740 -21.4740 -21.4500 -21.4500 -21.3300 -21.3300 -21.3280 -21.3280 -21.3007 -21.3007 -21.2928 -21.2928 -21.2899 -21.2899 -21.2771 -21.2771 -21.2276 -21.2276 -21.2217 -21.2217 -13.8956 -13.8956 -13.7096 -13.7096 -13.6484 -13.6484 -13.6237 -13.6237 -4.9761 -4.9761 -4.9548 -4.9548 -4.5001 -4.5001 -4.2772 -4.2772 -1.8908 -1.8908 -1.7855 -1.7855 -1.6266 -1.6266 -1.4539 -1.4539 -0.0695 -0.0695 0.3408 0.3408 0.5910 0.5910 0.9255 0.9255 3.4412 3.4412 6.1344 6.1344 6.5866 6.5866 6.6613 6.6613 6.7792 6.7792 7.8759 7.8759 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 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 0.2609 0.4846 ( 11817 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4921 -21.4921 -21.4896 -21.4896 -21.4691 -21.4691 -21.4534 -21.4534 -21.3261 -21.3261 -21.3239 -21.3239 -21.2995 -21.2995 -21.2913 -21.2913 -21.2832 -21.2832 -21.2741 -21.2741 -21.2511 -21.2511 -21.2241 -21.2241 -13.8315 -13.8315 -13.7302 -13.7302 -13.6750 -13.6750 -13.6395 -13.6395 -4.9937 -4.9937 -4.9443 -4.9443 -4.4750 -4.4750 -4.3358 -4.3358 -1.9379 -1.9379 -1.8423 -1.8423 -1.5609 -1.5609 -1.4725 -1.4725 0.0413 0.0413 0.3117 0.3117 0.6173 0.6173 0.8526 0.8526 4.1760 4.1760 5.8198 5.8198 6.5613 6.5613 6.7252 6.7252 6.7808 6.7808 7.7138 7.7138 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 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 0.2609-0.5742 ( 11829 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4889 -21.4889 -21.4677 -21.4677 -21.4569 -21.4569 -21.3255 -21.3254 -21.3212 -21.3212 -21.3017 -21.3017 -21.2931 -21.2931 -21.2823 -21.2823 -21.2747 -21.2747 -21.2506 -21.2506 -21.2242 -21.2242 -13.8044 -13.8044 -13.7333 -13.7333 -13.6869 -13.6869 -13.6525 -13.6525 -4.9886 -4.9886 -4.8090 -4.8090 -4.5726 -4.5726 -4.3977 -4.3977 -2.0574 -2.0574 -1.9591 -1.9591 -1.4476 -1.4476 -1.3040 -1.3040 0.0965 0.0965 0.3743 0.3743 0.5819 0.5819 0.7654 0.7654 4.4943 4.4943 5.3870 5.3870 6.3293 6.3293 6.5438 6.5438 7.0843 7.0843 7.6876 7.6876 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 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 0.2609-0.3095 ( 11814 PWs) bands (ev): -49.4059 -49.4059 -49.4021 -49.4021 -49.3974 -49.3974 -49.3944 -49.3944 -21.4923 -21.4923 -21.4899 -21.4898 -21.4733 -21.4733 -21.4540 -21.4540 -21.3288 -21.3288 -21.3242 -21.3242 -21.3034 -21.3034 -21.2977 -21.2977 -21.2867 -21.2867 -21.2774 -21.2774 -21.2276 -21.2276 -21.2216 -21.2216 -13.8717 -13.8717 -13.6966 -13.6966 -13.6698 -13.6698 -13.6406 -13.6406 -4.9547 -4.9547 -4.7444 -4.7444 -4.6317 -4.6317 -4.4072 -4.4072 -2.1054 -2.1054 -1.9480 -1.9480 -1.4516 -1.4516 -1.1757 -1.1757 0.0008 0.0008 0.4995 0.4995 0.5172 0.5172 0.7442 0.7442 3.7050 3.7050 5.9751 5.9751 6.1400 6.1400 6.2554 6.2554 7.2899 7.2899 7.3735 7.3735 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 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 0.5217-0.0896 ( 11823 PWs) bands (ev): -49.4058 -49.4058 -49.4011 -49.4011 -49.3986 -49.3986 -49.3944 -49.3944 -21.4914 -21.4914 -21.4906 -21.4906 -21.4709 -21.4709 -21.4549 -21.4549 -21.3269 -21.3269 -21.3250 -21.3250 -21.3036 -21.3036 -21.2931 -21.2931 -21.2820 -21.2820 -21.2745 -21.2745 -21.2508 -21.2508 -21.2137 -21.2137 -13.8347 -13.8347 -13.7329 -13.7329 -13.6676 -13.6676 -13.6436 -13.6436 -4.9654 -4.9654 -4.7707 -4.7707 -4.6087 -4.6087 -4.4043 -4.4043 -1.9111 -1.9111 -1.8027 -1.8027 -1.6234 -1.6234 -1.4660 -1.4660 0.0597 0.0597 0.4269 0.4269 0.5374 0.5374 0.7877 0.7877 4.1251 4.1251 5.4674 5.4674 6.3530 6.3530 6.6344 6.6344 7.1949 7.1949 7.7179 7.7179 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 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 0.5217 0.1751 ( 11817 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4921 -21.4921 -21.4896 -21.4896 -21.4691 -21.4691 -21.4534 -21.4534 -21.3261 -21.3261 -21.3239 -21.3239 -21.2995 -21.2995 -21.2913 -21.2913 -21.2832 -21.2832 -21.2741 -21.2741 -21.2511 -21.2511 -21.2242 -21.2242 -13.8315 -13.8315 -13.7302 -13.7302 -13.6750 -13.6750 -13.6395 -13.6395 -4.9937 -4.9937 -4.9443 -4.9443 -4.4750 -4.4750 -4.3358 -4.3358 -1.9379 -1.9379 -1.8423 -1.8423 -1.5609 -1.5609 -1.4725 -1.4725 0.0413 0.0413 0.3117 0.3117 0.6173 0.6173 0.8526 0.8526 4.1760 4.1760 5.8198 5.8198 6.5613 6.5613 6.7252 6.7252 6.7808 6.7808 7.7138 7.7138 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 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 0.5217 0.4398 ( 11798 PWs) bands (ev): -49.4038 -49.4038 -49.4007 -49.4007 -49.3991 -49.3991 -49.3964 -49.3964 -21.4912 -21.4912 -21.4892 -21.4892 -21.4638 -21.4638 -21.4547 -21.4547 -21.3233 -21.3233 -21.3216 -21.3216 -21.2918 -21.2918 -21.2878 -21.2878 -21.2825 -21.2825 -21.2707 -21.2707 -21.2554 -21.2554 -21.2460 -21.2460 -13.7943 -13.7943 -13.7413 -13.7413 -13.6826 -13.6826 -13.6547 -13.6547 -5.0324 -5.0324 -5.0280 -5.0280 -4.3947 -4.3947 -4.3100 -4.3100 -2.0719 -2.0719 -2.0060 -2.0060 -1.3961 -1.3961 -1.3199 -1.3199 0.0823 0.0823 0.2441 0.2441 0.6907 0.6907 0.8226 0.8226 4.6547 4.6547 5.6183 5.6183 6.8608 6.8608 6.8774 6.8774 7.0182 7.0182 7.2236 7.2236 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 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 0.5217-0.6189 ( 11809 PWs) bands (ev): -49.4030 -49.4030 -49.4022 -49.4022 -49.3977 -49.3977 -49.3970 -49.3970 -21.4904 -21.4904 -21.4890 -21.4890 -21.4612 -21.4612 -21.4587 -21.4587 -21.3235 -21.3235 -21.3194 -21.3194 -21.2927 -21.2927 -21.2904 -21.2904 -21.2788 -21.2788 -21.2747 -21.2747 -21.2518 -21.2518 -21.2477 -21.2477 -13.7689 -13.7689 -13.7464 -13.7464 -13.6867 -13.6867 -13.6714 -13.6714 -5.0272 -5.0272 -4.9784 -4.9784 -4.4099 -4.4099 -4.3622 -4.3622 -2.1022 -2.1022 -2.0747 -2.0747 -1.3146 -1.3146 -1.2740 -1.2740 0.1527 0.1527 0.2289 0.2289 0.7080 0.7080 0.7503 0.7503 5.0006 5.0006 5.3096 5.3096 6.3123 6.3123 6.7508 6.7508 7.2726 7.2726 7.6152 7.6152 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 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 0.5217-0.3542 ( 11829 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4889 -21.4889 -21.4677 -21.4677 -21.4569 -21.4569 -21.3255 -21.3254 -21.3212 -21.3212 -21.3017 -21.3017 -21.2931 -21.2931 -21.2823 -21.2823 -21.2747 -21.2747 -21.2506 -21.2506 -21.2242 -21.2242 -13.8044 -13.8044 -13.7333 -13.7333 -13.6869 -13.6869 -13.6525 -13.6525 -4.9886 -4.9886 -4.8090 -4.8090 -4.5726 -4.5726 -4.3977 -4.3977 -2.0574 -2.0574 -1.9591 -1.9591 -1.4476 -1.4476 -1.3040 -1.3040 0.0965 0.0965 0.3743 0.3743 0.5819 0.5819 0.7654 0.7654 4.4943 4.4943 5.3870 5.3870 6.3293 6.3293 6.5438 6.5438 7.0843 7.0843 7.6876 7.6876 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 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 = 0.2000-0.1504-0.0863 ( 11815 PWs) bands (ev): -49.4067 -49.4067 -49.4019 -49.4019 -49.3976 -49.3976 -49.3937 -49.3937 -21.4934 -21.4934 -21.4917 -21.4917 -21.4763 -21.4763 -21.4506 -21.4506 -21.3322 -21.3321 -21.3281 -21.3281 -21.3042 -21.3042 -21.2954 -21.2954 -21.2889 -21.2889 -21.2769 -21.2769 -21.2253 -21.2253 -21.2134 -21.2134 -13.9122 -13.9122 -13.6986 -13.6986 -13.6403 -13.6403 -13.6278 -13.6278 -4.9394 -4.9394 -4.8863 -4.8863 -4.5465 -4.5465 -4.3292 -4.3292 -2.0419 -2.0419 -1.8350 -1.8350 -1.5698 -1.5698 -1.2305 -1.2305 -0.0661 -0.0661 0.3953 0.3953 0.5634 0.5634 0.8658 0.8658 3.2300 3.2300 5.9179 5.9179 6.2767 6.2767 6.4871 6.4871 7.4040 7.4040 7.5357 7.5357 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 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 = 0.2000-0.1504 0.1784 ( 11784 PWs) bands (ev): -49.4062 -49.4062 -49.4013 -49.4013 -49.3982 -49.3982 -49.3941 -49.3941 -21.4928 -21.4928 -21.4900 -21.4900 -21.4747 -21.4747 -21.4509 -21.4509 -21.3302 -21.3302 -21.3259 -21.3259 -21.3018 -21.3018 -21.2927 -21.2927 -21.2911 -21.2911 -21.2767 -21.2767 -21.2283 -21.2283 -21.2210 -21.2210 -13.8971 -13.8971 -13.7019 -13.7019 -13.6480 -13.6480 -13.6322 -13.6322 -4.9316 -4.9316 -4.8328 -4.8328 -4.5094 -4.5094 -4.4379 -4.4379 -2.1431 -2.1431 -1.9525 -1.9525 -1.4837 -1.4837 -1.1430 -1.1430 0.0263 0.0263 0.4195 0.4195 0.5505 0.5505 0.8887 0.8887 3.3042 3.3042 6.0777 6.0777 6.6521 6.6521 6.6833 6.6833 6.9106 6.9106 6.9552 6.9552 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 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 = 0.2000-0.1504 0.4431 ( 11825 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4912 -21.4912 -21.4883 -21.4883 -21.4700 -21.4700 -21.4547 -21.4547 -21.3257 -21.3257 -21.3217 -21.3217 -21.3009 -21.3009 -21.2926 -21.2926 -21.2838 -21.2838 -21.2734 -21.2734 -21.2515 -21.2515 -21.2239 -21.2239 -13.8322 -13.8322 -13.7179 -13.7179 -13.6780 -13.6780 -13.6510 -13.6510 -4.9522 -4.9522 -4.7090 -4.7090 -4.6334 -4.6334 -4.4518 -4.4518 -2.1112 -2.1112 -1.9807 -1.9807 -1.4802 -1.4802 -1.2639 -1.2639 0.1665 0.1665 0.4600 0.4600 0.5313 0.5313 0.7955 0.7955 4.0343 4.0343 5.8533 5.8533 6.3420 6.3420 6.5086 6.5086 6.9400 6.9400 7.4438 7.4438 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 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 = 0.2000-0.1504-0.6157 ( 11845 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4881 -21.4881 -21.4685 -21.4685 -21.4571 -21.4571 -21.3248 -21.3248 -21.3212 -21.3212 -21.3020 -21.3020 -21.2935 -21.2935 -21.2820 -21.2820 -21.2752 -21.2752 -21.2504 -21.2504 -21.2242 -21.2242 -13.7981 -13.7981 -13.7360 -13.7360 -13.6806 -13.6806 -13.6638 -13.6638 -4.9543 -4.9543 -4.8199 -4.8199 -4.5708 -4.5708 -4.4111 -4.4111 -1.9631 -1.9631 -1.8841 -1.8841 -1.5559 -1.5559 -1.4633 -1.4633 0.1629 0.1629 0.4253 0.4253 0.5677 0.5677 0.7401 0.7401 4.5674 4.5674 5.3137 5.3137 6.2251 6.2251 6.3080 6.3080 7.3089 7.3089 8.1019 8.1020 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 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 = 0.2000-0.1504-0.3510 ( 11827 PWs) bands (ev): -49.4059 -49.4059 -49.4022 -49.4022 -49.3974 -49.3974 -49.3944 -49.3944 -21.4930 -21.4930 -21.4896 -21.4896 -21.4735 -21.4735 -21.4535 -21.4535 -21.3286 -21.3286 -21.3254 -21.3254 -21.3028 -21.3028 -21.2976 -21.2976 -21.2864 -21.2864 -21.2777 -21.2777 -21.2270 -21.2270 -21.2221 -21.2221 -13.8690 -13.8690 -13.7051 -13.7051 -13.6554 -13.6554 -13.6488 -13.6488 -4.9451 -4.9451 -4.9011 -4.9011 -4.5451 -4.5451 -4.3369 -4.3369 -1.8717 -1.8717 -1.7956 -1.7956 -1.6168 -1.6168 -1.4865 -1.4865 -0.0105 -0.0105 0.3981 0.3981 0.6112 0.6112 0.7650 0.7650 3.8070 3.8070 5.9330 5.9330 6.1043 6.1043 6.2102 6.2102 7.3314 7.3314 7.9916 7.9916 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 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 0.1105-0.1311 ( 11816 PWs) bands (ev): -49.4069 -49.4069 -49.4029 -49.4029 -49.3966 -49.3966 -49.3936 -49.3936 -21.4931 -21.4931 -21.4921 -21.4921 -21.4779 -21.4779 -21.4529 -21.4529 -21.3327 -21.3327 -21.3278 -21.3278 -21.3078 -21.3078 -21.3002 -21.3002 -21.2865 -21.2865 -21.2770 -21.2770 -21.2160 -21.2160 -21.2121 -21.2121 -13.9130 -13.9130 -13.6858 -13.6858 -13.6489 -13.6489 -13.6315 -13.6315 -4.9196 -4.9196 -4.8447 -4.8447 -4.6082 -4.6082 -4.3344 -4.3344 -2.0546 -2.0546 -1.8669 -1.8669 -1.4942 -1.4942 -1.1535 -1.1535 -0.1062 -0.1062 0.4560 0.4560 0.5982 0.5982 0.6499 0.6499 3.3324 3.3324 5.6972 5.6972 5.9468 5.9468 6.1101 6.1101 7.6214 7.6214 8.0408 8.0408 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 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 0.1105 0.1336 ( 11815 PWs) bands (ev): -49.4067 -49.4067 -49.4019 -49.4019 -49.3976 -49.3976 -49.3937 -49.3937 -21.4934 -21.4934 -21.4917 -21.4917 -21.4763 -21.4763 -21.4506 -21.4506 -21.3322 -21.3321 -21.3281 -21.3281 -21.3042 -21.3042 -21.2954 -21.2954 -21.2889 -21.2889 -21.2769 -21.2769 -21.2253 -21.2253 -21.2134 -21.2134 -13.9122 -13.9122 -13.6986 -13.6986 -13.6403 -13.6403 -13.6278 -13.6278 -4.9394 -4.9394 -4.8863 -4.8863 -4.5465 -4.5465 -4.3292 -4.3292 -2.0419 -2.0419 -1.8350 -1.8350 -1.5698 -1.5698 -1.2305 -1.2305 -0.0661 -0.0661 0.3953 0.3953 0.5634 0.5634 0.8658 0.8658 3.2300 3.2300 5.9179 5.9179 6.2767 6.2767 6.4871 6.4871 7.4040 7.4040 7.5357 7.5357 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 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 0.1105 0.3983 ( 11840 PWs) bands (ev): -49.4060 -49.4060 -49.4001 -49.4001 -49.3995 -49.3995 -49.3943 -49.3943 -21.4916 -21.4916 -21.4910 -21.4910 -21.4718 -21.4718 -21.4530 -21.4530 -21.3277 -21.3277 -21.3259 -21.3258 -21.3026 -21.3026 -21.2923 -21.2923 -21.2827 -21.2827 -21.2740 -21.2740 -21.2512 -21.2512 -21.2138 -21.2138 -13.8540 -13.8540 -13.7212 -13.7212 -13.6710 -13.6710 -13.6325 -13.6325 -4.9415 -4.9415 -4.8679 -4.8679 -4.4981 -4.4981 -4.4307 -4.4307 -1.9326 -1.9326 -1.7951 -1.7951 -1.6412 -1.6412 -1.4404 -1.4404 0.0684 0.0684 0.3433 0.3433 0.5581 0.5581 0.8794 0.8794 3.8256 3.8256 6.0676 6.0676 6.3272 6.3272 6.3289 6.3289 7.3109 7.3109 7.5363 7.5363 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 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 0.1105-0.6605 ( 11833 PWs) bands (ev): -49.4055 -49.4055 -49.4020 -49.4020 -49.3979 -49.3979 -49.3946 -49.3946 -21.4914 -21.4914 -21.4894 -21.4894 -21.4692 -21.4692 -21.4584 -21.4584 -21.3253 -21.3253 -21.3235 -21.3235 -21.3056 -21.3056 -21.2945 -21.2945 -21.2807 -21.2807 -21.2755 -21.2755 -21.2502 -21.2502 -21.2138 -21.2138 -13.7915 -13.7915 -13.7470 -13.7470 -13.6942 -13.6942 -13.6462 -13.6462 -4.9332 -4.9332 -4.7664 -4.7664 -4.6063 -4.6063 -4.4606 -4.4606 -1.8684 -1.8684 -1.8241 -1.8241 -1.5802 -1.5802 -1.5229 -1.5229 0.1411 0.1411 0.3489 0.3489 0.5183 0.5183 0.7832 0.7832 4.5659 4.5659 5.2306 5.2306 5.9820 5.9820 6.2528 6.2528 7.7133 7.7133 8.0119 8.0119 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 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 0.1105-0.3958 ( 11806 PWs) bands (ev): -49.4060 -49.4060 -49.4032 -49.4032 -49.3965 -49.3965 -49.3942 -49.3942 -21.4923 -21.4923 -21.4902 -21.4902 -21.4739 -21.4739 -21.4573 -21.4573 -21.3284 -21.3284 -21.3246 -21.3246 -21.3074 -21.3074 -21.3020 -21.3020 -21.2842 -21.2842 -21.2780 -21.2780 -21.2248 -21.2248 -21.2137 -21.2137 -13.8575 -13.8575 -13.6944 -13.6944 -13.6813 -13.6813 -13.6460 -13.6460 -4.9140 -4.9140 -4.7649 -4.7649 -4.6517 -4.6517 -4.4161 -4.4161 -1.9805 -1.9805 -1.8557 -1.8557 -1.5101 -1.5101 -1.3025 -1.3025 -0.0197 -0.0197 0.4477 0.4477 0.5327 0.5327 0.6763 0.6763 3.9890 3.9890 5.5541 5.5541 5.8040 5.8040 5.9534 5.9534 7.6557 7.6557 8.0266 8.0266 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 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 0.3714-0.1759 ( 11806 PWs) bands (ev): -49.4060 -49.4060 -49.4032 -49.4032 -49.3965 -49.3965 -49.3942 -49.3942 -21.4923 -21.4923 -21.4902 -21.4902 -21.4739 -21.4739 -21.4573 -21.4573 -21.3284 -21.3284 -21.3246 -21.3246 -21.3074 -21.3074 -21.3020 -21.3020 -21.2842 -21.2842 -21.2780 -21.2780 -21.2248 -21.2248 -21.2137 -21.2137 -13.8575 -13.8575 -13.6944 -13.6944 -13.6813 -13.6813 -13.6460 -13.6460 -4.9140 -4.9140 -4.7649 -4.7649 -4.6517 -4.6517 -4.4161 -4.4161 -1.9805 -1.9805 -1.8557 -1.8557 -1.5101 -1.5101 -1.3025 -1.3025 -0.0197 -0.0197 0.4477 0.4477 0.5327 0.5327 0.6763 0.6763 3.9890 3.9890 5.5541 5.5541 5.8040 5.8040 5.9534 5.9534 7.6557 7.6557 8.0266 8.0266 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 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 0.3714 0.0888 ( 11827 PWs) bands (ev): -49.4059 -49.4059 -49.4022 -49.4022 -49.3974 -49.3974 -49.3944 -49.3944 -21.4930 -21.4930 -21.4896 -21.4896 -21.4735 -21.4735 -21.4535 -21.4535 -21.3286 -21.3286 -21.3254 -21.3254 -21.3028 -21.3028 -21.2976 -21.2976 -21.2864 -21.2864 -21.2777 -21.2777 -21.2270 -21.2270 -21.2221 -21.2221 -13.8690 -13.8690 -13.7051 -13.7051 -13.6554 -13.6554 -13.6488 -13.6488 -4.9451 -4.9451 -4.9011 -4.9011 -4.5451 -4.5451 -4.3369 -4.3369 -1.8717 -1.8717 -1.7956 -1.7956 -1.6168 -1.6168 -1.4865 -1.4865 -0.0105 -0.0105 0.3981 0.3981 0.6112 0.6112 0.7650 0.7650 3.8070 3.8070 5.9330 5.9330 6.1043 6.1043 6.2102 6.2102 7.3314 7.3314 7.9916 7.9916 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 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 0.3714 0.3535 ( 11817 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4921 -21.4921 -21.4896 -21.4896 -21.4691 -21.4691 -21.4534 -21.4534 -21.3261 -21.3261 -21.3239 -21.3239 -21.2995 -21.2995 -21.2913 -21.2913 -21.2832 -21.2832 -21.2741 -21.2741 -21.2511 -21.2511 -21.2241 -21.2241 -13.8315 -13.8315 -13.7302 -13.7302 -13.6749 -13.6749 -13.6395 -13.6395 -4.9937 -4.9937 -4.9442 -4.9442 -4.4749 -4.4749 -4.3359 -4.3359 -1.9379 -1.9379 -1.8423 -1.8423 -1.5609 -1.5609 -1.4725 -1.4725 0.0413 0.0413 0.3116 0.3116 0.6173 0.6173 0.8526 0.8526 4.1760 4.1760 5.8198 5.8198 6.5613 6.5613 6.7252 6.7252 6.7808 6.7808 7.7138 7.7138 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 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 0.3714-0.7052 ( 11833 PWs) bands (ev): -49.4046 -49.4046 -49.4022 -49.4022 -49.3977 -49.3977 -49.3954 -49.3954 -21.4910 -21.4910 -21.4895 -21.4895 -21.4660 -21.4660 -21.4587 -21.4587 -21.3253 -21.3253 -21.3209 -21.3209 -21.3023 -21.3023 -21.2933 -21.2933 -21.2810 -21.2810 -21.2758 -21.2758 -21.2501 -21.2501 -21.2243 -21.2243 -13.7758 -13.7758 -13.7514 -13.7514 -13.6950 -13.6950 -13.6536 -13.6536 -4.9561 -4.9561 -4.9309 -4.9309 -4.4623 -4.4623 -4.4321 -4.4321 -2.0127 -2.0127 -1.9569 -1.9569 -1.4094 -1.4094 -1.3469 -1.3469 0.1381 0.1381 0.2043 0.2043 0.6224 0.6224 0.7842 0.7842 4.7728 4.7728 5.3630 5.3630 5.9892 5.9892 6.4070 6.4070 7.3136 7.3136 7.8065 7.8065 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 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 0.3714-0.4406 ( 11816 PWs) bands (ev): -49.4050 -49.4050 -49.4037 -49.4037 -49.3961 -49.3961 -49.3951 -49.3951 -21.4912 -21.4912 -21.4896 -21.4896 -21.4688 -21.4688 -21.4613 -21.4613 -21.3260 -21.3260 -21.3212 -21.3212 -21.3058 -21.3058 -21.3030 -21.3030 -21.2824 -21.2824 -21.2792 -21.2792 -21.2259 -21.2259 -21.2230 -21.2230 -13.8065 -13.8065 -13.7292 -13.7292 -13.6817 -13.6817 -13.6604 -13.6604 -4.9209 -4.9209 -4.8012 -4.8012 -4.5951 -4.5951 -4.4632 -4.4632 -2.0246 -2.0246 -1.9625 -1.9625 -1.3669 -1.3669 -1.2613 -1.2613 0.0475 0.0475 0.2592 0.2592 0.6307 0.6307 0.6934 0.6934 4.5526 4.5526 5.3504 5.3504 5.7486 5.7486 5.9292 5.9292 7.5704 7.5704 7.6880 7.6880 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 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 = 0.2000-0.6721 0.0032 ( 11833 PWs) bands (ev): -49.4055 -49.4055 -49.4020 -49.4020 -49.3979 -49.3979 -49.3946 -49.3946 -21.4914 -21.4914 -21.4894 -21.4894 -21.4692 -21.4692 -21.4584 -21.4584 -21.3253 -21.3253 -21.3235 -21.3235 -21.3056 -21.3056 -21.2945 -21.2945 -21.2807 -21.2807 -21.2755 -21.2755 -21.2502 -21.2502 -21.2138 -21.2138 -13.7915 -13.7915 -13.7470 -13.7470 -13.6942 -13.6942 -13.6462 -13.6462 -4.9332 -4.9332 -4.7664 -4.7664 -4.6063 -4.6063 -4.4606 -4.4606 -1.8684 -1.8684 -1.8241 -1.8241 -1.5802 -1.5802 -1.5229 -1.5229 0.1411 0.1411 0.3489 0.3489 0.5183 0.5183 0.7832 0.7832 4.5659 4.5659 5.2306 5.2306 5.9820 5.9820 6.2528 6.2528 7.7133 7.7133 8.0119 8.0119 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 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 = 0.2000-0.6721 0.2679 ( 11845 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4881 -21.4881 -21.4685 -21.4685 -21.4571 -21.4571 -21.3248 -21.3248 -21.3212 -21.3212 -21.3020 -21.3020 -21.2935 -21.2935 -21.2820 -21.2820 -21.2752 -21.2752 -21.2504 -21.2504 -21.2242 -21.2242 -13.7981 -13.7981 -13.7360 -13.7360 -13.6806 -13.6806 -13.6638 -13.6638 -4.9543 -4.9543 -4.8199 -4.8199 -4.5708 -4.5708 -4.4111 -4.4111 -1.9631 -1.9631 -1.8841 -1.8841 -1.5559 -1.5559 -1.4633 -1.4633 0.1629 0.1629 0.4253 0.4253 0.5677 0.5677 0.7401 0.7401 4.5674 4.5674 5.3137 5.3137 6.2251 6.2251 6.3080 6.3080 7.3089 7.3089 8.1019 8.1020 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 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 = 0.2000-0.6721 0.5326 ( 11820 PWs) bands (ev): -49.4036 -49.4036 -49.4013 -49.4013 -49.3985 -49.3985 -49.3965 -49.3965 -21.4903 -21.4903 -21.4883 -21.4883 -21.4640 -21.4640 -21.4566 -21.4566 -21.3233 -21.3233 -21.3194 -21.3194 -21.2936 -21.2936 -21.2889 -21.2889 -21.2813 -21.2813 -21.2724 -21.2724 -21.2538 -21.2538 -21.2465 -21.2465 -13.7810 -13.7810 -13.7376 -13.7376 -13.6893 -13.6893 -13.6672 -13.6672 -4.9856 -4.9856 -4.9748 -4.9748 -4.4391 -4.4391 -4.3636 -4.3636 -2.0926 -2.0926 -2.0414 -2.0414 -1.3875 -1.3875 -1.3265 -1.3265 0.1768 0.1768 0.3128 0.3128 0.6658 0.6658 0.7717 0.7717 4.7899 4.7899 5.5073 5.5073 6.2361 6.2361 6.5992 6.5992 7.2838 7.2838 7.7385 7.7385 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 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 = 0.2000-0.6721-0.5261 ( 11809 PWs) bands (ev): -49.4030 -49.4030 -49.4022 -49.4022 -49.3977 -49.3977 -49.3970 -49.3970 -21.4904 -21.4904 -21.4890 -21.4890 -21.4612 -21.4612 -21.4587 -21.4587 -21.3235 -21.3235 -21.3194 -21.3194 -21.2927 -21.2927 -21.2904 -21.2904 -21.2788 -21.2788 -21.2747 -21.2747 -21.2518 -21.2518 -21.2477 -21.2477 -13.7690 -13.7690 -13.7463 -13.7463 -13.6866 -13.6866 -13.6715 -13.6715 -5.0273 -5.0273 -4.9783 -4.9783 -4.4098 -4.4098 -4.3623 -4.3623 -2.1022 -2.1022 -2.0747 -2.0747 -1.3146 -1.3146 -1.2740 -1.2740 0.1528 0.1528 0.2288 0.2288 0.7079 0.7079 0.7504 0.7504 5.0006 5.0006 5.3096 5.3096 6.3123 6.3123 6.7508 6.7508 7.2726 7.2726 7.6152 7.6152 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 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 = 0.2000-0.6721-0.2615 ( 11833 PWs) bands (ev): -49.4046 -49.4046 -49.4022 -49.4022 -49.3977 -49.3977 -49.3954 -49.3954 -21.4910 -21.4910 -21.4895 -21.4895 -21.4660 -21.4660 -21.4587 -21.4587 -21.3253 -21.3253 -21.3209 -21.3209 -21.3023 -21.3023 -21.2933 -21.2933 -21.2810 -21.2810 -21.2758 -21.2758 -21.2501 -21.2501 -21.2243 -21.2243 -13.7758 -13.7758 -13.7514 -13.7514 -13.6950 -13.6950 -13.6536 -13.6536 -4.9561 -4.9561 -4.9309 -4.9309 -4.4623 -4.4623 -4.4321 -4.4321 -2.0127 -2.0127 -1.9569 -1.9569 -1.4094 -1.4094 -1.3469 -1.3469 0.1381 0.1381 0.2043 0.2043 0.6224 0.6224 0.7842 0.7842 4.7728 4.7728 5.3630 5.3630 5.9892 5.9892 6.4070 6.4070 7.3136 7.3136 7.8065 7.8065 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 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 = 0.2000-0.4112-0.0415 ( 11840 PWs) bands (ev): -49.4060 -49.4060 -49.4001 -49.4001 -49.3995 -49.3995 -49.3943 -49.3943 -21.4916 -21.4916 -21.4910 -21.4910 -21.4718 -21.4718 -21.4530 -21.4530 -21.3277 -21.3277 -21.3259 -21.3258 -21.3026 -21.3026 -21.2923 -21.2923 -21.2827 -21.2827 -21.2740 -21.2740 -21.2512 -21.2512 -21.2138 -21.2138 -13.8540 -13.8540 -13.7212 -13.7212 -13.6710 -13.6710 -13.6325 -13.6325 -4.9415 -4.9415 -4.8679 -4.8679 -4.4981 -4.4981 -4.4307 -4.4307 -1.9326 -1.9326 -1.7951 -1.7951 -1.6412 -1.6412 -1.4404 -1.4404 0.0684 0.0684 0.3433 0.3433 0.5581 0.5581 0.8794 0.8794 3.8256 3.8256 6.0676 6.0676 6.3272 6.3272 6.3289 6.3289 7.3109 7.3109 7.5363 7.5363 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 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 = 0.2000-0.4112 0.2231 ( 11825 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4912 -21.4912 -21.4883 -21.4883 -21.4700 -21.4700 -21.4547 -21.4547 -21.3257 -21.3257 -21.3217 -21.3217 -21.3009 -21.3009 -21.2926 -21.2926 -21.2838 -21.2838 -21.2734 -21.2734 -21.2515 -21.2515 -21.2239 -21.2239 -13.8322 -13.8322 -13.7179 -13.7179 -13.6780 -13.6780 -13.6510 -13.6510 -4.9522 -4.9522 -4.7090 -4.7090 -4.6334 -4.6334 -4.4518 -4.4518 -2.1112 -2.1112 -1.9807 -1.9807 -1.4802 -1.4802 -1.2639 -1.2639 0.1665 0.1665 0.4600 0.4600 0.5313 0.5313 0.7955 0.7955 4.0343 4.0343 5.8533 5.8533 6.3420 6.3420 6.5086 6.5086 6.9400 6.9400 7.4437 7.4438 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 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 = 0.2000-0.4112 0.4878 ( 11830 PWs) bands (ev): -49.4036 -49.4036 -49.4013 -49.4013 -49.3985 -49.3985 -49.3965 -49.3965 -21.4896 -21.4896 -21.4874 -21.4874 -21.4646 -21.4646 -21.4576 -21.4576 -21.3228 -21.3228 -21.3181 -21.3181 -21.2939 -21.2939 -21.2910 -21.2910 -21.2815 -21.2815 -21.2712 -21.2712 -21.2551 -21.2551 -21.2456 -21.2456 -13.7830 -13.7830 -13.7176 -13.7176 -13.7048 -13.7048 -13.6715 -13.6715 -4.9794 -4.9794 -4.8449 -4.8449 -4.5277 -4.5277 -4.4111 -4.4111 -2.1641 -2.1641 -2.1013 -2.1013 -1.3489 -1.3489 -1.2433 -1.2433 0.2397 0.2397 0.4197 0.4197 0.6073 0.6073 0.7339 0.7339 4.6719 4.6719 5.6305 5.6305 6.0767 6.0767 6.4242 6.4242 7.4076 7.4076 7.5088 7.5088 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 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 = 0.2000-0.4112-0.5709 ( 11820 PWs) bands (ev): -49.4036 -49.4036 -49.4013 -49.4013 -49.3985 -49.3985 -49.3965 -49.3965 -21.4903 -21.4903 -21.4883 -21.4883 -21.4640 -21.4640 -21.4566 -21.4566 -21.3233 -21.3233 -21.3194 -21.3194 -21.2936 -21.2936 -21.2889 -21.2889 -21.2813 -21.2813 -21.2724 -21.2724 -21.2538 -21.2538 -21.2465 -21.2465 -13.7810 -13.7810 -13.7376 -13.7376 -13.6893 -13.6893 -13.6672 -13.6672 -4.9856 -4.9856 -4.9748 -4.9748 -4.4391 -4.4391 -4.3636 -4.3636 -2.0926 -2.0926 -2.0414 -2.0414 -1.3875 -1.3875 -1.3265 -1.3265 0.1768 0.1768 0.3128 0.3128 0.6658 0.6658 0.7717 0.7717 4.7899 4.7899 5.5073 5.5073 6.2361 6.2361 6.5992 6.5992 7.2838 7.2838 7.7385 7.7385 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 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 = 0.2000-0.4112-0.3062 ( 11817 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4921 -21.4921 -21.4896 -21.4896 -21.4691 -21.4691 -21.4534 -21.4534 -21.3261 -21.3261 -21.3239 -21.3239 -21.2995 -21.2995 -21.2913 -21.2913 -21.2832 -21.2832 -21.2741 -21.2741 -21.2511 -21.2511 -21.2242 -21.2242 -13.8315 -13.8315 -13.7302 -13.7302 -13.6749 -13.6749 -13.6395 -13.6395 -4.9937 -4.9937 -4.9442 -4.9442 -4.4749 -4.4749 -4.3359 -4.3359 -1.9379 -1.9379 -1.8423 -1.8423 -1.5609 -1.5609 -1.4725 -1.4725 0.0413 0.0413 0.3116 0.3116 0.6173 0.6173 0.8526 0.8526 4.1760 4.1760 5.8198 5.8198 6.5613 6.5613 6.7252 6.7252 6.7808 6.7808 7.7138 7.7138 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 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 = 0.4000-0.3007-0.1726 ( 11823 PWs) bands (ev): -49.4058 -49.4058 -49.4011 -49.4011 -49.3986 -49.3986 -49.3944 -49.3944 -21.4914 -21.4914 -21.4906 -21.4906 -21.4709 -21.4709 -21.4549 -21.4549 -21.3269 -21.3269 -21.3250 -21.3250 -21.3036 -21.3036 -21.2931 -21.2931 -21.2820 -21.2820 -21.2745 -21.2745 -21.2508 -21.2508 -21.2137 -21.2137 -13.8347 -13.8347 -13.7328 -13.7328 -13.6675 -13.6675 -13.6437 -13.6437 -4.9654 -4.9654 -4.7706 -4.7706 -4.6086 -4.6086 -4.4043 -4.4043 -1.9111 -1.9111 -1.8028 -1.8028 -1.6234 -1.6234 -1.4660 -1.4660 0.0598 0.0598 0.4268 0.4268 0.5373 0.5373 0.7877 0.7877 4.1251 4.1251 5.4674 5.4674 6.3530 6.3530 6.6344 6.6344 7.1949 7.1949 7.7179 7.7179 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 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 = 0.4000-0.3007 0.0920 ( 11825 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4912 -21.4912 -21.4883 -21.4883 -21.4700 -21.4700 -21.4547 -21.4547 -21.3257 -21.3257 -21.3217 -21.3217 -21.3009 -21.3009 -21.2926 -21.2926 -21.2838 -21.2838 -21.2734 -21.2734 -21.2515 -21.2515 -21.2239 -21.2239 -13.8322 -13.8322 -13.7179 -13.7179 -13.6779 -13.6779 -13.6510 -13.6510 -4.9522 -4.9522 -4.7090 -4.7090 -4.6333 -4.6333 -4.4518 -4.4518 -2.1112 -2.1112 -1.9807 -1.9807 -1.4802 -1.4802 -1.2639 -1.2639 0.1665 0.1665 0.4599 0.4599 0.5312 0.5312 0.7956 0.7956 4.0343 4.0343 5.8533 5.8533 6.3420 6.3420 6.5086 6.5086 6.9400 6.9400 7.4437 7.4438 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 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 = 0.4000-0.3007 0.3567 ( 11862 PWs) bands (ev): -49.4038 -49.4038 -49.4007 -49.4007 -49.3991 -49.3991 -49.3964 -49.3964 -21.4890 -21.4890 -21.4867 -21.4867 -21.4662 -21.4662 -21.4574 -21.4574 -21.3218 -21.3218 -21.3180 -21.3180 -21.2947 -21.2947 -21.2912 -21.2912 -21.2826 -21.2826 -21.2696 -21.2696 -21.2568 -21.2568 -21.2449 -21.2449 -13.7880 -13.7880 -13.7125 -13.7125 -13.6922 -13.6922 -13.6863 -13.6863 -4.9213 -4.9213 -4.7417 -4.7417 -4.6104 -4.6104 -4.4810 -4.4810 -2.1945 -2.1945 -2.1234 -2.1234 -1.3622 -1.3622 -1.2321 -1.2321 0.3613 0.3613 0.5018 0.5018 0.5511 0.5511 0.6896 0.6896 4.5090 4.5090 5.8790 5.8790 6.0127 6.0127 6.0781 6.0781 7.2102 7.2102 7.4392 7.4392 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 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 = 0.4000-0.3007-0.7020 ( 11838 PWs) bands (ev): -49.4030 -49.4030 -49.4022 -49.4022 -49.3977 -49.3977 -49.3970 -49.3970 -21.4888 -21.4888 -21.4865 -21.4865 -21.4638 -21.4638 -21.4604 -21.4603 -21.3212 -21.3212 -21.3178 -21.3178 -21.2950 -21.2950 -21.2921 -21.2920 -21.2789 -21.2789 -21.2753 -21.2753 -21.2512 -21.2512 -21.2476 -21.2476 -13.7476 -13.7476 -13.7284 -13.7284 -13.7043 -13.7043 -13.6984 -13.6984 -4.8818 -4.8818 -4.8673 -4.8673 -4.5251 -4.5251 -4.4859 -4.4859 -2.1196 -2.1196 -2.1012 -2.1012 -1.3664 -1.3664 -1.3435 -1.3435 0.3951 0.3951 0.4584 0.4584 0.5931 0.5931 0.6249 0.6249 5.1018 5.1018 5.3081 5.3081 5.8128 5.8128 6.0472 6.0472 7.5264 7.5264 7.9501 7.9501 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 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 = 0.4000-0.3007-0.4373 ( 11845 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4881 -21.4881 -21.4685 -21.4685 -21.4571 -21.4571 -21.3248 -21.3248 -21.3212 -21.3212 -21.3020 -21.3020 -21.2935 -21.2935 -21.2820 -21.2820 -21.2752 -21.2752 -21.2504 -21.2504 -21.2242 -21.2242 -13.7981 -13.7981 -13.7360 -13.7360 -13.6806 -13.6806 -13.6639 -13.6639 -4.9544 -4.9544 -4.8198 -4.8198 -4.5708 -4.5708 -4.4111 -4.4111 -1.9631 -1.9631 -1.8841 -1.8841 -1.5559 -1.5559 -1.4632 -1.4632 0.1629 0.1629 0.4252 0.4252 0.5676 0.5676 0.7401 0.7401 4.5674 4.5674 5.3137 5.3137 6.2250 6.2250 6.3080 6.3080 7.3089 7.3089 8.1019 8.1020 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 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 = 0.4000-0.0398-0.2174 ( 11806 PWs) bands (ev): -49.4060 -49.4060 -49.4032 -49.4032 -49.3965 -49.3965 -49.3942 -49.3942 -21.4923 -21.4923 -21.4902 -21.4902 -21.4739 -21.4739 -21.4573 -21.4573 -21.3284 -21.3284 -21.3246 -21.3246 -21.3074 -21.3074 -21.3020 -21.3020 -21.2842 -21.2842 -21.2780 -21.2780 -21.2248 -21.2248 -21.2137 -21.2137 -13.8575 -13.8575 -13.6944 -13.6944 -13.6813 -13.6813 -13.6461 -13.6461 -4.9141 -4.9141 -4.7648 -4.7648 -4.6517 -4.6517 -4.4161 -4.4161 -1.9805 -1.9805 -1.8557 -1.8557 -1.5101 -1.5101 -1.3025 -1.3025 -0.0197 -0.0197 0.4477 0.4477 0.5326 0.5326 0.6763 0.6763 3.9890 3.9890 5.5541 5.5541 5.8040 5.8040 5.9534 5.9534 7.6557 7.6557 8.0266 8.0266 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 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 = 0.4000-0.0398 0.0473 ( 11814 PWs) bands (ev): -49.4059 -49.4059 -49.4021 -49.4021 -49.3974 -49.3974 -49.3944 -49.3944 -21.4923 -21.4923 -21.4899 -21.4898 -21.4733 -21.4733 -21.4540 -21.4540 -21.3288 -21.3288 -21.3242 -21.3242 -21.3034 -21.3034 -21.2977 -21.2977 -21.2867 -21.2867 -21.2774 -21.2774 -21.2276 -21.2276 -21.2216 -21.2216 -13.8717 -13.8717 -13.6966 -13.6966 -13.6697 -13.6697 -13.6407 -13.6407 -4.9548 -4.9548 -4.7443 -4.7443 -4.6316 -4.6316 -4.4073 -4.4073 -2.1054 -2.1054 -1.9480 -1.9480 -1.4516 -1.4516 -1.1757 -1.1757 0.0008 0.0008 0.4994 0.4994 0.5172 0.5172 0.7442 0.7442 3.7050 3.7050 5.9751 5.9751 6.1400 6.1400 6.2554 6.2554 7.2899 7.2899 7.3735 7.3735 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 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 = 0.4000-0.0398 0.3120 ( 11825 PWs) bands (ev): -49.4052 -49.4052 -49.4005 -49.4005 -49.3992 -49.3992 -49.3950 -49.3950 -21.4912 -21.4912 -21.4883 -21.4883 -21.4700 -21.4700 -21.4547 -21.4547 -21.3257 -21.3257 -21.3217 -21.3217 -21.3009 -21.3009 -21.2926 -21.2926 -21.2838 -21.2838 -21.2734 -21.2734 -21.2515 -21.2515 -21.2239 -21.2239 -13.8322 -13.8322 -13.7179 -13.7179 -13.6779 -13.6779 -13.6510 -13.6510 -4.9522 -4.9522 -4.7090 -4.7090 -4.6333 -4.6333 -4.4518 -4.4518 -2.1112 -2.1112 -1.9807 -1.9807 -1.4802 -1.4802 -1.2639 -1.2639 0.1665 0.1665 0.4599 0.4599 0.5312 0.5312 0.7956 0.7956 4.0343 4.0343 5.8533 5.8533 6.3420 6.3420 6.5086 6.5086 6.9400 6.9400 7.4437 7.4437 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 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 = 0.4000-0.0398-0.7468 ( 11829 PWs) bands (ev): -49.4046 -49.4046 -49.4022 -49.4022 -49.3977 -49.3977 -49.3954 -49.3954 -21.4905 -21.4905 -21.4869 -21.4869 -21.4676 -21.4676 -21.4601 -21.4601 -21.3233 -21.3233 -21.3198 -21.3198 -21.3037 -21.3037 -21.2948 -21.2948 -21.2811 -21.2811 -21.2760 -21.2760 -21.2500 -21.2500 -21.2242 -21.2242 -13.7646 -13.7646 -13.7368 -13.7368 -13.7083 -13.7083 -13.6702 -13.6702 -4.8982 -4.8982 -4.7437 -4.7437 -4.6161 -4.6161 -4.5026 -4.5026 -1.9766 -1.9766 -1.9137 -1.9137 -1.5497 -1.5497 -1.4580 -1.4580 0.3721 0.3721 0.3746 0.3746 0.4918 0.4918 0.7131 0.7131 4.7344 4.7344 5.4507 5.4507 5.7324 5.7324 6.0042 6.0042 7.7923 7.7923 8.0635 8.0635 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 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 = 0.4000-0.0398-0.4821 ( 11814 PWs) bands (ev): -49.4050 -49.4050 -49.4037 -49.4037 -49.3961 -49.3961 -49.3951 -49.3951 -21.4916 -21.4916 -21.4877 -21.4877 -21.4701 -21.4701 -21.4615 -21.4615 -21.3249 -21.3249 -21.3209 -21.3209 -21.3062 -21.3062 -21.3038 -21.3038 -21.2824 -21.2824 -21.2794 -21.2794 -21.2256 -21.2256 -21.2231 -21.2231 -13.8001 -13.8001 -13.7168 -13.7168 -13.6906 -13.6906 -13.6725 -13.6725 -4.8621 -4.8621 -4.8049 -4.8049 -4.6066 -4.6066 -4.4859 -4.4859 -1.8419 -1.8419 -1.8196 -1.8196 -1.5872 -1.5872 -1.5443 -1.5443 0.1563 0.1563 0.3913 0.3913 0.5948 0.5948 0.6344 0.6344 4.6173 4.6173 5.3645 5.3645 5.6584 5.6584 5.7013 5.7013 7.8306 7.8306 8.2443 8.2443 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 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 0.2210-0.2622 ( 11822 PWs) bands (ev): -49.4059 -49.4059 -49.4044 -49.4044 -49.3954 -49.3954 -49.3943 -49.3943 -21.4917 -21.4917 -21.4909 -21.4909 -21.4728 -21.4728 -21.4627 -21.4627 -21.3266 -21.3266 -21.3236 -21.3236 -21.3116 -21.3116 -21.3081 -21.3081 -21.2820 -21.2820 -21.2788 -21.2788 -21.2147 -21.2147 -21.2133 -21.2133 -13.8304 -13.8304 -13.7295 -13.7295 -13.6703 -13.6703 -13.6496 -13.6496 -4.8493 -4.8493 -4.7322 -4.7322 -4.6875 -4.6875 -4.4927 -4.4927 -1.9736 -1.9736 -1.9054 -1.9054 -1.3908 -1.3908 -1.2610 -1.2610 -0.0192 -0.0192 0.2295 0.2295 0.6161 0.6161 0.6764 0.6764 4.3354 4.3354 5.2604 5.2604 5.4507 5.4507 5.5342 5.5342 7.9276 7.9276 8.2226 8.2226 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 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 0.2210 0.0025 ( 11806 PWs) bands (ev): -49.4060 -49.4060 -49.4032 -49.4032 -49.3965 -49.3965 -49.3942 -49.3942 -21.4923 -21.4923 -21.4902 -21.4902 -21.4739 -21.4739 -21.4573 -21.4573 -21.3284 -21.3284 -21.3246 -21.3246 -21.3074 -21.3074 -21.3020 -21.3020 -21.2842 -21.2842 -21.2780 -21.2780 -21.2248 -21.2248 -21.2137 -21.2137 -13.8575 -13.8575 -13.6944 -13.6944 -13.6813 -13.6813 -13.6461 -13.6461 -4.9141 -4.9141 -4.7648 -4.7648 -4.6517 -4.6517 -4.4161 -4.4161 -1.9805 -1.9805 -1.8557 -1.8557 -1.5101 -1.5101 -1.3025 -1.3025 -0.0197 -0.0197 0.4477 0.4477 0.5326 0.5326 0.6763 0.6763 3.9890 3.9890 5.5541 5.5541 5.8040 5.8040 5.9534 5.9534 7.6557 7.6557 8.0266 8.0266 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 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 0.2210 0.2672 ( 11823 PWs) bands (ev): -49.4058 -49.4058 -49.4011 -49.4011 -49.3986 -49.3986 -49.3944 -49.3944 -21.4914 -21.4914 -21.4906 -21.4906 -21.4709 -21.4709 -21.4549 -21.4549 -21.3269 -21.3268 -21.3250 -21.3250 -21.3036 -21.3036 -21.2931 -21.2931 -21.2820 -21.2820 -21.2745 -21.2745 -21.2508 -21.2508 -21.2137 -21.2137 -13.8347 -13.8347 -13.7328 -13.7328 -13.6675 -13.6675 -13.6437 -13.6437 -4.9654 -4.9654 -4.7706 -4.7706 -4.6086 -4.6086 -4.4043 -4.4043 -1.9111 -1.9111 -1.8028 -1.8028 -1.6234 -1.6234 -1.4660 -1.4660 0.0598 0.0598 0.4268 0.4268 0.5373 0.5373 0.7877 0.7877 4.1251 4.1251 5.4674 5.4674 6.3530 6.3530 6.6344 6.6344 7.1949 7.1949 7.7179 7.7179 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 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 0.2210-0.7916 ( 11833 PWs) bands (ev): -49.4055 -49.4055 -49.4020 -49.4020 -49.3979 -49.3979 -49.3946 -49.3946 -21.4914 -21.4914 -21.4894 -21.4894 -21.4692 -21.4692 -21.4584 -21.4584 -21.3253 -21.3253 -21.3235 -21.3235 -21.3056 -21.3056 -21.2945 -21.2945 -21.2807 -21.2807 -21.2755 -21.2755 -21.2502 -21.2502 -21.2138 -21.2138 -13.7916 -13.7916 -13.7469 -13.7469 -13.6942 -13.6942 -13.6462 -13.6462 -4.9332 -4.9332 -4.7663 -4.7663 -4.6063 -4.6063 -4.4606 -4.4606 -1.8684 -1.8684 -1.8241 -1.8241 -1.5802 -1.5802 -1.5229 -1.5229 0.1412 0.1412 0.3488 0.3488 0.5182 0.5182 0.7833 0.7833 4.5659 4.5659 5.2306 5.2306 5.9819 5.9819 6.2528 6.2528 7.7133 7.7133 8.0119 8.0119 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 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 0.2210-0.5269 ( 11833 PWs) bands (ev): -49.4052 -49.4052 -49.4043 -49.4043 -49.3956 -49.3956 -49.3948 -49.3948 -21.4917 -21.4917 -21.4893 -21.4893 -21.4684 -21.4684 -21.4654 -21.4654 -21.3248 -21.3248 -21.3223 -21.3223 -21.3096 -21.3096 -21.3064 -21.3064 -21.2809 -21.2809 -21.2801 -21.2801 -21.2245 -21.2245 -21.2139 -21.2139 -13.7710 -13.7710 -13.7701 -13.7700 -13.6824 -13.6824 -13.6561 -13.6561 -4.8443 -4.8443 -4.7818 -4.7818 -4.5974 -4.5974 -4.5507 -4.5507 -1.9170 -1.9170 -1.8968 -1.8968 -1.4214 -1.4214 -1.3984 -1.3984 0.1394 0.1394 0.1628 0.1628 0.6034 0.6034 0.7073 0.7073 4.8684 4.8684 4.9759 4.9759 5.4594 5.4594 5.6481 5.6481 7.9350 7.9350 8.0542 8.0542 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 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 = 0.4000-0.8225-0.0831 ( 11833 PWs) bands (ev): -49.4052 -49.4052 -49.4043 -49.4043 -49.3956 -49.3956 -49.3948 -49.3948 -21.4917 -21.4917 -21.4893 -21.4893 -21.4684 -21.4684 -21.4654 -21.4654 -21.3248 -21.3248 -21.3223 -21.3223 -21.3096 -21.3096 -21.3064 -21.3064 -21.2809 -21.2809 -21.2801 -21.2801 -21.2245 -21.2245 -21.2139 -21.2139 -13.7710 -13.7710 -13.7701 -13.7700 -13.6824 -13.6824 -13.6561 -13.6561 -4.8443 -4.8443 -4.7818 -4.7818 -4.5974 -4.5974 -4.5507 -4.5507 -1.9170 -1.9170 -1.8968 -1.8968 -1.4214 -1.4214 -1.3984 -1.3984 0.1394 0.1394 0.1628 0.1628 0.6034 0.6034 0.7073 0.7073 4.8684 4.8684 4.9759 4.9759 5.4594 5.4594 5.6481 5.6481 7.9350 7.9350 8.0542 8.0542 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 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 = 0.4000-0.8225 0.1816 ( 11814 PWs) bands (ev): -49.4050 -49.4050 -49.4037 -49.4037 -49.3961 -49.3961 -49.3951 -49.3951 -21.4916 -21.4916 -21.4877 -21.4877 -21.4701 -21.4701 -21.4615 -21.4615 -21.3249 -21.3249 -21.3209 -21.3209 -21.3062 -21.3062 -21.3038 -21.3038 -21.2824 -21.2824 -21.2794 -21.2794 -21.2256 -21.2256 -21.2231 -21.2231 -13.8001 -13.8001 -13.7168 -13.7168 -13.6906 -13.6906 -13.6725 -13.6725 -4.8621 -4.8621 -4.8049 -4.8049 -4.6066 -4.6066 -4.4859 -4.4859 -1.8419 -1.8419 -1.8196 -1.8196 -1.5872 -1.5872 -1.5443 -1.5443 0.1563 0.1563 0.3913 0.3913 0.5948 0.5948 0.6344 0.6344 4.6173 4.6173 5.3645 5.3645 5.6584 5.6584 5.7013 5.7013 7.8306 7.8306 8.2443 8.2443 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 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 = 0.4000-0.8225 0.4463 ( 11845 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4881 -21.4881 -21.4685 -21.4685 -21.4571 -21.4571 -21.3248 -21.3248 -21.3212 -21.3212 -21.3020 -21.3020 -21.2935 -21.2935 -21.2820 -21.2820 -21.2752 -21.2752 -21.2504 -21.2504 -21.2242 -21.2242 -13.7981 -13.7981 -13.7360 -13.7360 -13.6806 -13.6806 -13.6639 -13.6639 -4.9544 -4.9544 -4.8198 -4.8198 -4.5708 -4.5708 -4.4111 -4.4111 -1.9631 -1.9631 -1.8841 -1.8841 -1.5559 -1.5559 -1.4632 -1.4632 0.1629 0.1629 0.4252 0.4252 0.5676 0.5676 0.7401 0.7401 4.5674 4.5674 5.3137 5.3137 6.2250 6.2250 6.3080 6.3080 7.3089 7.3089 8.1019 8.1020 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 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 = 0.4000-0.8225-0.6125 ( 11829 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4889 -21.4889 -21.4677 -21.4677 -21.4569 -21.4569 -21.3255 -21.3254 -21.3212 -21.3212 -21.3017 -21.3017 -21.2931 -21.2931 -21.2823 -21.2823 -21.2747 -21.2747 -21.2506 -21.2506 -21.2242 -21.2242 -13.8045 -13.8045 -13.7332 -13.7332 -13.6869 -13.6869 -13.6526 -13.6526 -4.9886 -4.9886 -4.8089 -4.8089 -4.5725 -4.5725 -4.3978 -4.3978 -2.0574 -2.0574 -1.9591 -1.9591 -1.4476 -1.4476 -1.3040 -1.3040 0.0966 0.0966 0.3743 0.3743 0.5819 0.5819 0.7654 0.7654 4.4943 4.4943 5.3870 5.3870 6.3293 6.3293 6.5438 6.5438 7.0843 7.0843 7.6876 7.6876 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 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 = 0.4000-0.8225-0.3478 ( 11816 PWs) bands (ev): -49.4050 -49.4050 -49.4037 -49.4037 -49.3961 -49.3961 -49.3951 -49.3951 -21.4912 -21.4912 -21.4896 -21.4896 -21.4688 -21.4688 -21.4613 -21.4613 -21.3260 -21.3260 -21.3212 -21.3212 -21.3058 -21.3058 -21.3030 -21.3030 -21.2824 -21.2824 -21.2792 -21.2792 -21.2259 -21.2259 -21.2230 -21.2230 -13.8065 -13.8065 -13.7292 -13.7292 -13.6817 -13.6817 -13.6604 -13.6604 -4.9209 -4.9209 -4.8011 -4.8011 -4.5950 -4.5950 -4.4633 -4.4633 -2.0246 -2.0246 -1.9626 -1.9626 -1.3669 -1.3669 -1.2613 -1.2613 0.0475 0.0475 0.2591 0.2591 0.6307 0.6307 0.6935 0.6935 4.5526 4.5526 5.3505 5.3505 5.7486 5.7486 5.9292 5.9292 7.5704 7.5704 7.6880 7.6880 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 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 = 0.4000-0.5616-0.1279 ( 11833 PWs) bands (ev): -49.4055 -49.4055 -49.4020 -49.4020 -49.3979 -49.3979 -49.3946 -49.3946 -21.4914 -21.4914 -21.4894 -21.4894 -21.4692 -21.4692 -21.4584 -21.4584 -21.3253 -21.3253 -21.3235 -21.3235 -21.3056 -21.3056 -21.2945 -21.2945 -21.2807 -21.2807 -21.2755 -21.2755 -21.2502 -21.2502 -21.2138 -21.2138 -13.7916 -13.7916 -13.7469 -13.7469 -13.6942 -13.6942 -13.6462 -13.6462 -4.9332 -4.9332 -4.7663 -4.7663 -4.6063 -4.6063 -4.4606 -4.4606 -1.8684 -1.8684 -1.8241 -1.8241 -1.5802 -1.5802 -1.5229 -1.5229 0.1412 0.1412 0.3488 0.3488 0.5182 0.5182 0.7833 0.7833 4.5659 4.5659 5.2306 5.2306 5.9819 5.9819 6.2528 6.2528 7.7133 7.7133 8.0119 8.0119 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 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 = 0.4000-0.5616 0.1368 ( 11829 PWs) bands (ev): -49.4046 -49.4046 -49.4022 -49.4022 -49.3977 -49.3977 -49.3954 -49.3954 -21.4905 -21.4905 -21.4869 -21.4869 -21.4676 -21.4676 -21.4601 -21.4601 -21.3233 -21.3233 -21.3198 -21.3198 -21.3037 -21.3037 -21.2948 -21.2948 -21.2811 -21.2811 -21.2760 -21.2760 -21.2500 -21.2500 -21.2242 -21.2242 -13.7646 -13.7646 -13.7368 -13.7368 -13.7083 -13.7083 -13.6702 -13.6702 -4.8982 -4.8982 -4.7437 -4.7437 -4.6161 -4.6161 -4.5026 -4.5026 -1.9766 -1.9766 -1.9137 -1.9137 -1.5497 -1.5497 -1.4580 -1.4580 0.3721 0.3721 0.3746 0.3746 0.4918 0.4918 0.7131 0.7131 4.7344 4.7344 5.4507 5.4507 5.7324 5.7324 6.0042 6.0042 7.7923 7.7923 8.0635 8.0635 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 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 = 0.4000-0.5616 0.4015 ( 11838 PWs) bands (ev): -49.4030 -49.4030 -49.4022 -49.4022 -49.3977 -49.3977 -49.3970 -49.3970 -21.4888 -21.4888 -21.4865 -21.4865 -21.4638 -21.4638 -21.4604 -21.4603 -21.3212 -21.3212 -21.3178 -21.3178 -21.2950 -21.2950 -21.2921 -21.2920 -21.2789 -21.2789 -21.2753 -21.2753 -21.2512 -21.2512 -21.2476 -21.2476 -13.7476 -13.7476 -13.7284 -13.7284 -13.7043 -13.7043 -13.6984 -13.6984 -4.8818 -4.8818 -4.8673 -4.8673 -4.5251 -4.5251 -4.4859 -4.4859 -2.1196 -2.1196 -2.1012 -2.1012 -1.3664 -1.3664 -1.3435 -1.3435 0.3951 0.3951 0.4584 0.4584 0.5931 0.5931 0.6249 0.6249 5.1018 5.1018 5.3081 5.3081 5.8128 5.8128 6.0472 6.0472 7.5264 7.5264 7.9501 7.9501 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 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 = 0.4000-0.5616-0.6572 ( 11830 PWs) bands (ev): -49.4036 -49.4036 -49.4013 -49.4013 -49.3985 -49.3985 -49.3965 -49.3965 -21.4896 -21.4896 -21.4874 -21.4874 -21.4646 -21.4646 -21.4576 -21.4576 -21.3228 -21.3228 -21.3181 -21.3181 -21.2939 -21.2939 -21.2910 -21.2910 -21.2815 -21.2815 -21.2712 -21.2712 -21.2551 -21.2551 -21.2456 -21.2456 -13.7831 -13.7831 -13.7175 -13.7175 -13.7048 -13.7048 -13.6716 -13.6716 -4.9795 -4.9795 -4.8449 -4.8449 -4.5277 -4.5277 -4.4111 -4.4111 -2.1641 -2.1641 -2.1013 -2.1013 -1.3489 -1.3489 -1.2433 -1.2433 0.2398 0.2398 0.4196 0.4196 0.6073 0.6073 0.7340 0.7340 4.6719 4.6719 5.6306 5.6306 6.0767 6.0767 6.4242 6.4242 7.4076 7.4076 7.5088 7.5088 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 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 = 0.4000-0.5616-0.3926 ( 11829 PWs) bands (ev): -49.4049 -49.4049 -49.4017 -49.4017 -49.3981 -49.3981 -49.3952 -49.3952 -21.4912 -21.4912 -21.4889 -21.4889 -21.4677 -21.4677 -21.4569 -21.4569 -21.3255 -21.3254 -21.3212 -21.3212 -21.3017 -21.3017 -21.2931 -21.2931 -21.2823 -21.2823 -21.2747 -21.2747 -21.2506 -21.2506 -21.2242 -21.2242 -13.8045 -13.8045 -13.7332 -13.7332 -13.6869 -13.6869 -13.6526 -13.6526 -4.9886 -4.9886 -4.8089 -4.8089 -4.5725 -4.5725 -4.3978 -4.3978 -2.0574 -2.0574 -1.9591 -1.9591 -1.4476 -1.4476 -1.3040 -1.3040 0.0966 0.0966 0.3743 0.3743 0.5819 0.5819 0.7654 0.7654 4.4943 4.4943 5.3870 5.3870 6.3293 6.3293 6.5438 6.5438 7.0843 7.0843 7.6876 7.6876 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 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 1.9600 ev ! total energy = -480.82549393 Ry Harris-Foulkes estimate = -480.82549393 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -415.03307436 Ry hartree contribution = 224.05778703 Ry xc contribution = -88.24574674 Ry ewald contribution = -201.60445986 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaH2N.save init_run : 7.08s CPU 7.19s WALL ( 1 calls) electrons : 189.95s CPU 191.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.79s CPU 6.89s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 164.75s CPU 166.20s WALL ( 9 calls) sum_band : 24.83s CPU 25.01s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.20s CPU 0.19s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.48s WALL ( 1197 calls) cegterg : 161.50s CPU 162.71s WALL ( 567 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.46s WALL ( 567 calls) addusdens : 0.18s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 118.19s CPU 119.09s WALL ( 2495 calls) s_psi : 5.35s CPU 5.20s WALL ( 2495 calls) g_psi : 0.32s CPU 0.28s WALL ( 1865 calls) cdiaghg : 22.06s CPU 22.37s WALL ( 2432 calls) cegterg:over : 6.59s CPU 6.67s WALL ( 1865 calls) cegterg:upda : 5.99s CPU 6.03s WALL ( 1865 calls) cegterg:last : 2.17s CPU 2.15s WALL ( 567 calls) cdiaghg:chol : 1.31s CPU 1.31s WALL ( 2432 calls) cdiaghg:inve : 0.87s CPU 0.84s WALL ( 2432 calls) cdiaghg:para : 1.39s CPU 1.50s WALL ( 4864 calls) Called by h_psi: h_psi:vloc : 109.40s CPU 110.18s WALL ( 2495 calls) h_psi:vnl : 8.16s CPU 8.32s WALL ( 2495 calls) add_vuspsi : 3.51s CPU 3.52s WALL ( 2495 calls) General routines calbec : 6.36s CPU 6.49s WALL ( 3062 calls) fft : 0.14s CPU 0.14s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 122.75s CPU 123.47s WALL ( 546064 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 35.33s CPU 35.50s WALL ( 546434 calls) PWSCF : 3m26.14s CPU 3m31.11s WALL This run was terminated on: 19:12: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=