Program PWSCF v.6.4.1 starts on 17Jul2019 at 22:25: 5 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 20 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 20 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS='BFGS' ignored Warning: card ! UPSCALE=20.0 ignored Warning: card / ignored Warning: card &CELL ignored Warning: card PRESS_CONV_THR = 0.5D0 ignored Warning: card PRESS = 0.D0 ignored Warning: card CELL_DYNAMICS = BFGS, ignored Warning: card CELL_DOFREE = 'X' ignored Warning: card CELL_FACTOR = 1.5D0 ignored Warning: card / ignored 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 Atomic positions and unit cell read from directory: ./agnr.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used ELPA distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 643 643 174 81991 81991 11498 Max 644 644 175 81996 81996 11501 Sum 12873 12873 3483 1639883 1639883 229981 bravais-lattice index = 0 lattice parameter (alat) = 8.0923 a.u. unit-cell volume = 12138.4467 (a.u.)^3 number of atoms/cell = 32 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 71 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry Exchange-correlation = SLA PW NOGX NOGC ( 1 4 0 0 0 0) Using LIBXC version = 4 2 3 celldm(1)= 8.092298 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 6.178715 0.000000 ) a(3) = ( 0.000000 0.000000 3.707229 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.161846 0.000000 ) b(3) = ( 0.000000 0.000000 0.269743 ) PseudoPot. # 1 for C read from file: ../pp/C.upf MD5 check sum: c9bd9c91d9c48f3c1b9c51e450525728 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1234 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for Li read from file: ../pp/Li.upf MD5 check sum: cbd9518a540ce8f7f4a0218f2f072fdd Pseudo is Norm-conserving, Zval = 3.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1944 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 3 for H read from file: ../pp/H.UPF MD5 check sum: 785d664e2740b342582c379770e72c80 Pseudo is Norm-conserving, Zval = 1.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1180 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential C 4.00 12.01078 C ( 1.00) Li 3.00 6.94100 Li( 1.00) H 1.00 1.00784 H ( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.8342106 -1.2955097 0.3977366 ) 2 Li tau( 2) = ( 0.3342088 -0.4416026 0.4090496 ) 3 Li tau( 3) = ( 0.8342313 0.4416022 0.4090499 ) 4 Li tau( 4) = ( 0.3341907 1.2955072 0.3977397 ) 5 C tau( 5) = ( -0.0043985 -1.5756274 0.0000000 ) 6 C tau( 6) = ( 0.6728524 -1.5756334 0.0000000 ) 7 C tau( 7) = ( 0.1679117 -1.2949310 0.0000000 ) 8 C tau( 8) = ( 0.5005391 -1.2949291 0.0000000 ) 9 C tau( 9) = ( 0.0001736 -1.0057228 0.0000000 ) 10 C tau( 10) = ( 0.6682753 -1.0057202 0.0000000 ) 11 C tau( 11) = ( 0.1672266 -0.7183584 0.0000000 ) 12 C tau( 12) = ( 0.5012200 -0.7183640 0.0000000 ) 13 C tau( 13) = ( 0.0004395 -0.4314380 0.0000000 ) 14 C tau( 14) = ( 0.6680034 -0.4314355 0.0000000 ) 15 C tau( 15) = ( 0.1675704 -0.1431951 0.0000000 ) 16 C tau( 16) = ( 0.5008678 -0.1431924 0.0000000 ) 17 C tau( 17) = ( 0.0008644 0.1431905 0.0000000 ) 18 C tau( 18) = ( 0.6675677 0.1431865 0.0000000 ) 19 C tau( 19) = ( 0.1679950 0.4314303 0.0000000 ) 20 C tau( 20) = ( 0.5004319 0.4314320 0.0000000 ) 21 C tau( 21) = ( 0.0012084 0.7183502 0.0000000 ) 22 C tau( 22) = ( 0.6672131 0.7183529 0.0000000 ) 23 C tau( 23) = ( 0.1682597 1.0057182 0.0000000 ) 24 C tau( 24) = ( 0.5001576 1.0057157 0.0000000 ) 25 C tau( 25) = ( 0.0005265 1.2949322 0.0000000 ) 26 C tau( 26) = ( 0.6678862 1.2949347 0.0000000 ) 27 C tau( 27) = ( 0.1728268 1.5756401 0.0000000 ) 28 C tau( 28) = ( 0.4955832 1.5756410 0.0000000 ) 29 H tau( 29) = ( 0.1174728 -1.7992085 0.0000000 ) 30 H tau( 30) = ( 0.5509877 -1.7992110 0.0000000 ) 31 H tau( 31) = ( 0.0509423 1.7992209 0.0000000 ) 32 H tau( 32) = ( 0.6174622 1.7992245 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Li tau( 1) = ( 0.8342106 -0.2096730 0.1072868 ) 2 Li tau( 2) = ( 0.3342088 -0.0714716 0.1103384 ) 3 Li tau( 3) = ( 0.8342313 0.0714715 0.1103385 ) 4 Li tau( 4) = ( 0.3341907 0.2096726 0.1072876 ) 5 C tau( 5) = ( -0.0043985 -0.2550089 0.0000000 ) 6 C tau( 6) = ( 0.6728524 -0.2550099 0.0000000 ) 7 C tau( 7) = ( 0.1679117 -0.2095793 0.0000000 ) 8 C tau( 8) = ( 0.5005391 -0.2095790 0.0000000 ) 9 C tau( 9) = ( 0.0001736 -0.1627722 0.0000000 ) 10 C tau( 10) = ( 0.6682753 -0.1627718 0.0000000 ) 11 C tau( 11) = ( 0.1672266 -0.1162634 0.0000000 ) 12 C tau( 12) = ( 0.5012200 -0.1162643 0.0000000 ) 13 C tau( 13) = ( 0.0004395 -0.0698265 0.0000000 ) 14 C tau( 14) = ( 0.6680034 -0.0698261 0.0000000 ) 15 C tau( 15) = ( 0.1675704 -0.0231755 0.0000000 ) 16 C tau( 16) = ( 0.5008678 -0.0231751 0.0000000 ) 17 C tau( 17) = ( 0.0008644 0.0231748 0.0000000 ) 18 C tau( 18) = ( 0.6675677 0.0231742 0.0000000 ) 19 C tau( 19) = ( 0.1679950 0.0698253 0.0000000 ) 20 C tau( 20) = ( 0.5004319 0.0698255 0.0000000 ) 21 C tau( 21) = ( 0.0012084 0.1162621 0.0000000 ) 22 C tau( 22) = ( 0.6672131 0.1162625 0.0000000 ) 23 C tau( 23) = ( 0.1682597 0.1627714 0.0000000 ) 24 C tau( 24) = ( 0.5001576 0.1627710 0.0000000 ) 25 C tau( 25) = ( 0.0005265 0.2095795 0.0000000 ) 26 C tau( 26) = ( 0.6678862 0.2095799 0.0000000 ) 27 C tau( 27) = ( 0.1728268 0.2550110 0.0000000 ) 28 C tau( 28) = ( 0.4955832 0.2550111 0.0000000 ) 29 H tau( 29) = ( 0.1174728 -0.2911946 0.0000000 ) 30 H tau( 30) = ( 0.5509877 -0.2911950 0.0000000 ) 31 H tau( 31) = ( 0.0509423 0.2911966 0.0000000 ) 32 H tau( 32) = ( 0.6174622 0.2911972 0.0000000 ) number of k points= 101 Methfessel-Paxton smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0050000 0.0000000 0.0000000), wk = 0.0200000 k( 3) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0150000 0.0000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0300000 0.0000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0350000 0.0000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0450000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0550000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.0600000 0.0000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.0650000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.0700000 0.0000000 0.0000000), wk = 0.0200000 k( 16) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0200000 k( 18) = ( 0.0850000 0.0000000 0.0000000), wk = 0.0200000 k( 19) = ( 0.0900000 0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.0950000 0.0000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.1050000 0.0000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.1100000 0.0000000 0.0000000), wk = 0.0200000 k( 24) = ( 0.1150000 0.0000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.1200000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.1300000 0.0000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.1350000 0.0000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.1400000 0.0000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.1450000 0.0000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.1550000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0200000 k( 34) = ( 0.1650000 0.0000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.1700000 0.0000000 0.0000000), wk = 0.0200000 k( 36) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.1800000 0.0000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.1850000 0.0000000 0.0000000), wk = 0.0200000 k( 39) = ( 0.1900000 0.0000000 0.0000000), wk = 0.0200000 k( 40) = ( 0.1950000 0.0000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 42) = ( 0.2050000 0.0000000 0.0000000), wk = 0.0200000 k( 43) = ( 0.2100000 0.0000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.2150000 0.0000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.2200000 0.0000000 0.0000000), wk = 0.0200000 k( 46) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0200000 k( 47) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0200000 k( 48) = ( 0.2350000 0.0000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0200000 k( 50) = ( 0.2450000 0.0000000 0.0000000), wk = 0.0200000 k( 51) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 52) = ( 0.2550000 0.0000000 0.0000000), wk = 0.0200000 k( 53) = ( 0.2600000 0.0000000 0.0000000), wk = 0.0200000 k( 54) = ( 0.2650000 0.0000000 0.0000000), wk = 0.0200000 k( 55) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0200000 k( 56) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0200000 k( 57) = ( 0.2800000 0.0000000 0.0000000), wk = 0.0200000 k( 58) = ( 0.2850000 0.0000000 0.0000000), wk = 0.0200000 k( 59) = ( 0.2900000 0.0000000 0.0000000), wk = 0.0200000 k( 60) = ( 0.2950000 0.0000000 0.0000000), wk = 0.0200000 k( 61) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0200000 k( 62) = ( 0.3050000 0.0000000 0.0000000), wk = 0.0200000 k( 63) = ( 0.3100000 0.0000000 0.0000000), wk = 0.0200000 k( 64) = ( 0.3150000 0.0000000 0.0000000), wk = 0.0200000 k( 65) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0200000 k( 66) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0200000 k( 67) = ( 0.3300000 0.0000000 0.0000000), wk = 0.0200000 k( 68) = ( 0.3350000 0.0000000 0.0000000), wk = 0.0200000 k( 69) = ( 0.3400000 0.0000000 0.0000000), wk = 0.0200000 k( 70) = ( 0.3450000 0.0000000 0.0000000), wk = 0.0200000 k( 71) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0200000 k( 72) = ( 0.3550000 0.0000000 0.0000000), wk = 0.0200000 k( 73) = ( 0.3600000 0.0000000 0.0000000), wk = 0.0200000 k( 74) = ( 0.3650000 0.0000000 0.0000000), wk = 0.0200000 k( 75) = ( 0.3700000 0.0000000 0.0000000), wk = 0.0200000 k( 76) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0200000 k( 77) = ( 0.3800000 0.0000000 0.0000000), wk = 0.0200000 k( 78) = ( 0.3850000 0.0000000 0.0000000), wk = 0.0200000 k( 79) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0200000 k( 80) = ( 0.3950000 0.0000000 0.0000000), wk = 0.0200000 k( 81) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 82) = ( 0.4050000 0.0000000 0.0000000), wk = 0.0200000 k( 83) = ( 0.4100000 0.0000000 0.0000000), wk = 0.0200000 k( 84) = ( 0.4150000 0.0000000 0.0000000), wk = 0.0200000 k( 85) = ( 0.4200000 0.0000000 0.0000000), wk = 0.0200000 k( 86) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0200000 k( 87) = ( 0.4300000 0.0000000 0.0000000), wk = 0.0200000 k( 88) = ( 0.4350000 0.0000000 0.0000000), wk = 0.0200000 k( 89) = ( 0.4400000 0.0000000 0.0000000), wk = 0.0200000 k( 90) = ( 0.4450000 0.0000000 0.0000000), wk = 0.0200000 k( 91) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0200000 k( 92) = ( 0.4550000 0.0000000 0.0000000), wk = 0.0200000 k( 93) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0200000 k( 94) = ( 0.4650000 0.0000000 0.0000000), wk = 0.0200000 k( 95) = ( 0.4700000 0.0000000 0.0000000), wk = 0.0200000 k( 96) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0200000 k( 97) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0200000 k( 98) = ( 0.4850000 0.0000000 0.0000000), wk = 0.0200000 k( 99) = ( 0.4900000 0.0000000 0.0000000), wk = 0.0200000 k( 100) = ( 0.4950000 0.0000000 0.0000000), wk = 0.0200000 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0050000 0.0000000 0.0000000), wk = 0.0200000 k( 3) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0150000 0.0000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0300000 0.0000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0350000 0.0000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0450000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0550000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.0600000 0.0000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.0650000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.0700000 0.0000000 0.0000000), wk = 0.0200000 k( 16) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0200000 k( 18) = ( 0.0850000 0.0000000 0.0000000), wk = 0.0200000 k( 19) = ( 0.0900000 0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.0950000 0.0000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.1050000 0.0000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.1100000 0.0000000 0.0000000), wk = 0.0200000 k( 24) = ( 0.1150000 0.0000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.1200000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.1300000 0.0000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.1350000 0.0000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.1400000 0.0000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.1450000 0.0000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.1550000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0200000 k( 34) = ( 0.1650000 0.0000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.1700000 0.0000000 0.0000000), wk = 0.0200000 k( 36) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.1800000 0.0000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.1850000 0.0000000 0.0000000), wk = 0.0200000 k( 39) = ( 0.1900000 0.0000000 0.0000000), wk = 0.0200000 k( 40) = ( 0.1950000 0.0000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 42) = ( 0.2050000 0.0000000 0.0000000), wk = 0.0200000 k( 43) = ( 0.2100000 0.0000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.2150000 0.0000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.2200000 0.0000000 0.0000000), wk = 0.0200000 k( 46) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0200000 k( 47) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0200000 k( 48) = ( 0.2350000 0.0000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0200000 k( 50) = ( 0.2450000 0.0000000 0.0000000), wk = 0.0200000 k( 51) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 52) = ( 0.2550000 0.0000000 0.0000000), wk = 0.0200000 k( 53) = ( 0.2600000 0.0000000 0.0000000), wk = 0.0200000 k( 54) = ( 0.2650000 0.0000000 0.0000000), wk = 0.0200000 k( 55) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0200000 k( 56) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0200000 k( 57) = ( 0.2800000 0.0000000 0.0000000), wk = 0.0200000 k( 58) = ( 0.2850000 0.0000000 0.0000000), wk = 0.0200000 k( 59) = ( 0.2900000 0.0000000 0.0000000), wk = 0.0200000 k( 60) = ( 0.2950000 0.0000000 0.0000000), wk = 0.0200000 k( 61) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0200000 k( 62) = ( 0.3050000 0.0000000 0.0000000), wk = 0.0200000 k( 63) = ( 0.3100000 0.0000000 0.0000000), wk = 0.0200000 k( 64) = ( 0.3150000 0.0000000 0.0000000), wk = 0.0200000 k( 65) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0200000 k( 66) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0200000 k( 67) = ( 0.3300000 0.0000000 0.0000000), wk = 0.0200000 k( 68) = ( 0.3350000 0.0000000 0.0000000), wk = 0.0200000 k( 69) = ( 0.3400000 0.0000000 0.0000000), wk = 0.0200000 k( 70) = ( 0.3450000 0.0000000 0.0000000), wk = 0.0200000 k( 71) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0200000 k( 72) = ( 0.3550000 0.0000000 0.0000000), wk = 0.0200000 k( 73) = ( 0.3600000 0.0000000 0.0000000), wk = 0.0200000 k( 74) = ( 0.3650000 0.0000000 0.0000000), wk = 0.0200000 k( 75) = ( 0.3700000 0.0000000 0.0000000), wk = 0.0200000 k( 76) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0200000 k( 77) = ( 0.3800000 0.0000000 0.0000000), wk = 0.0200000 k( 78) = ( 0.3850000 0.0000000 0.0000000), wk = 0.0200000 k( 79) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0200000 k( 80) = ( 0.3950000 0.0000000 0.0000000), wk = 0.0200000 k( 81) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 82) = ( 0.4050000 0.0000000 0.0000000), wk = 0.0200000 k( 83) = ( 0.4100000 0.0000000 0.0000000), wk = 0.0200000 k( 84) = ( 0.4150000 0.0000000 0.0000000), wk = 0.0200000 k( 85) = ( 0.4200000 0.0000000 0.0000000), wk = 0.0200000 k( 86) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0200000 k( 87) = ( 0.4300000 0.0000000 0.0000000), wk = 0.0200000 k( 88) = ( 0.4350000 0.0000000 0.0000000), wk = 0.0200000 k( 89) = ( 0.4400000 0.0000000 0.0000000), wk = 0.0200000 k( 90) = ( 0.4450000 0.0000000 0.0000000), wk = 0.0200000 k( 91) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0200000 k( 92) = ( 0.4550000 0.0000000 0.0000000), wk = 0.0200000 k( 93) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0200000 k( 94) = ( 0.4650000 0.0000000 0.0000000), wk = 0.0200000 k( 95) = ( 0.4700000 0.0000000 0.0000000), wk = 0.0200000 k( 96) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0200000 k( 97) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0200000 k( 98) = ( 0.4850000 0.0000000 0.0000000), wk = 0.0200000 k( 99) = ( 0.4900000 0.0000000 0.0000000), wk = 0.0200000 k( 100) = ( 0.4950000 0.0000000 0.0000000), wk = 0.0200000 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 Dense grid: 1639883 G-vectors FFT dimensions: ( 54, 320, 192) Dynamical RAM for wfc: 11.10 MB Dynamical RAM for wfc (w. buffer): 11.10 MB Dynamical RAM for str. fact: 3.75 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 38.16 MB Dynamical RAM for qrad: 1.77 MB Dynamical RAM for rho,v,vnew: 7.71 MB Dynamical RAM for G-vectors: 5.32 MB Dynamical RAM for h,s,v(r/c): 0.40 MB Dynamical RAM for : 0.26 MB Dynamical RAM for psi: 44.41 MB Dynamical RAM for hpsi: 44.41 MB Dynamical RAM for wfcinit/wfcrot: 34.05 MB Estimated static dynamical RAM per process > 79.41 MB Estimated max dynamical RAM per process > 168.91 MB Estimated total dynamical RAM > 3.30 GB The potential is recalculated from file : ./agnr.save/charge-density negative rho (up, down): 3.220E-06 0.000E+00 Starting wfcs are 108 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.8 secs Computing kpt #: 2 total cpu time spent up to now is 80.2 secs Computing kpt #: 3 total cpu time spent up to now is 116.5 secs Computing kpt #: 4 total cpu time spent up to now is 152.8 secs Computing kpt #: 5 total cpu time spent up to now is 192.3 secs Computing kpt #: 6 total cpu time spent up to now is 231.9 secs Computing kpt #: 7 total cpu time spent up to now is 272.9 secs Computing kpt #: 8 total cpu time spent up to now is 309.7 secs Computing kpt #: 9 total cpu time spent up to now is 349.2 secs Computing kpt #: 10 total cpu time spent up to now is 389.1 secs Computing kpt #: 11 total cpu time spent up to now is 428.6 secs Computing kpt #: 12 total cpu time spent up to now is 468.3 secs Computing kpt #: 13 total cpu time spent up to now is 507.9 secs Computing kpt #: 14 total cpu time spent up to now is 545.6 secs Computing kpt #: 15 total cpu time spent up to now is 582.0 secs Computing kpt #: 16 total cpu time spent up to now is 618.5 secs Computing kpt #: 17 total cpu time spent up to now is 654.9 secs Computing kpt #: 18 total cpu time spent up to now is 691.7 secs Computing kpt #: 19 total cpu time spent up to now is 728.5 secs Computing kpt #: 20 total cpu time spent up to now is 768.3 secs Computing kpt #: 21 total cpu time spent up to now is 805.0 secs Computing kpt #: 22 total cpu time spent up to now is 841.4 secs Computing kpt #: 23 total cpu time spent up to now is 879.1 secs Computing kpt #: 24 total cpu time spent up to now is 915.8 secs Computing kpt #: 25 total cpu time spent up to now is 952.6 secs Computing kpt #: 26 total cpu time spent up to now is 988.8 secs Computing kpt #: 27 total cpu time spent up to now is 1025.2 secs Computing kpt #: 28 total cpu time spent up to now is 1061.7 secs Computing kpt #: 29 total cpu time spent up to now is 1098.6 secs Computing kpt #: 30 total cpu time spent up to now is 1135.1 secs Computing kpt #: 31 total cpu time spent up to now is 1172.4 secs Computing kpt #: 32 total cpu time spent up to now is 1209.0 secs Computing kpt #: 33 total cpu time spent up to now is 1245.8 secs Computing kpt #: 34 total cpu time spent up to now is 1285.4 secs Computing kpt #: 35 total cpu time spent up to now is 1325.1 secs Computing kpt #: 36 total cpu time spent up to now is 1364.7 secs Computing kpt #: 37 total cpu time spent up to now is 1405.4 secs Computing kpt #: 38 total cpu time spent up to now is 1450.0 secs Computing kpt #: 39 total cpu time spent up to now is 1490.3 secs Computing kpt #: 40 total cpu time spent up to now is 1533.9 secs Computing kpt #: 41 total cpu time spent up to now is 1582.5 secs Computing kpt #: 42 total cpu time spent up to now is 1626.5 secs Computing kpt #: 43 total cpu time spent up to now is 1670.7 secs Computing kpt #: 44 total cpu time spent up to now is 1714.9 secs Computing kpt #: 45 total cpu time spent up to now is 1756.4 secs Computing kpt #: 46 total cpu time spent up to now is 1793.6 secs Computing kpt #: 47 total cpu time spent up to now is 1830.6 secs Computing kpt #: 48 total cpu time spent up to now is 1868.0 secs Computing kpt #: 49 total cpu time spent up to now is 1904.7 secs Computing kpt #: 50 total cpu time spent up to now is 1941.8 secs Computing kpt #: 51 total cpu time spent up to now is 1981.8 secs Computing kpt #: 52 total cpu time spent up to now is 2018.5 secs Computing kpt #: 53 total cpu time spent up to now is 2056.3 secs Computing kpt #: 54 total cpu time spent up to now is 2094.0 secs Computing kpt #: 55 total cpu time spent up to now is 2131.5 secs Computing kpt #: 56 total cpu time spent up to now is 2171.9 secs Computing kpt #: 57 total cpu time spent up to now is 2212.2 secs Computing kpt #: 58 total cpu time spent up to now is 2254.2 secs Computing kpt #: 59 total cpu time spent up to now is 2291.8 secs Computing kpt #: 60 total cpu time spent up to now is 2329.6 secs Computing kpt #: 61 total cpu time spent up to now is 2367.6 secs Computing kpt #: 62 total cpu time spent up to now is 2404.7 secs Computing kpt #: 63 total cpu time spent up to now is 2442.1 secs Computing kpt #: 64 total cpu time spent up to now is 2480.3 secs Computing kpt #: 65 total cpu time spent up to now is 2519.1 secs Computing kpt #: 66 total cpu time spent up to now is 2557.2 secs Computing kpt #: 67 total cpu time spent up to now is 2594.9 secs Computing kpt #: 68 total cpu time spent up to now is 2637.1 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2688.9 secs Computing kpt #: 70 total cpu time spent up to now is 2732.0 secs Computing kpt #: 71 total cpu time spent up to now is 2774.3 secs Computing kpt #: 72 total cpu time spent up to now is 2813.5 secs Computing kpt #: 73 total cpu time spent up to now is 2855.6 secs Computing kpt #: 74 total cpu time spent up to now is 2897.6 secs Computing kpt #: 75 total cpu time spent up to now is 2939.8 secs Computing kpt #: 76 total cpu time spent up to now is 2983.0 secs Computing kpt #: 77 total cpu time spent up to now is 3024.9 secs Computing kpt #: 78 total cpu time spent up to now is 3067.4 secs Computing kpt #: 79 total cpu time spent up to now is 3109.6 secs Computing kpt #: 80 total cpu time spent up to now is 3147.2 secs Computing kpt #: 81 total cpu time spent up to now is 3186.0 secs Computing kpt #: 82 total cpu time spent up to now is 3224.9 secs Computing kpt #: 83 total cpu time spent up to now is 3263.4 secs Computing kpt #: 84 total cpu time spent up to now is 3300.9 secs Computing kpt #: 85 total cpu time spent up to now is 3338.2 secs Computing kpt #: 86 total cpu time spent up to now is 3375.8 secs Computing kpt #: 87 total cpu time spent up to now is 3413.9 secs Computing kpt #: 88 total cpu time spent up to now is 3451.2 secs Computing kpt #: 89 total cpu time spent up to now is 3489.0 secs Computing kpt #: 90 total cpu time spent up to now is 3526.2 secs Computing kpt #: 91 total cpu time spent up to now is 3564.4 secs Computing kpt #: 92 total cpu time spent up to now is 3602.6 secs Computing kpt #: 93 total cpu time spent up to now is 3640.5 secs Computing kpt #: 94 total cpu time spent up to now is 3681.3 secs Computing kpt #: 95 total cpu time spent up to now is 3723.0 secs Computing kpt #: 96 total cpu time spent up to now is 3764.8 secs Computing kpt #: 97 total cpu time spent up to now is 3807.1 secs Computing kpt #: 98 total cpu time spent up to now is 3850.9 secs Computing kpt #: 99 total cpu time spent up to now is 3894.2 secs Computing kpt #: 100 total cpu time spent up to now is 3938.5 secs Computing kpt #: 101 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3990.8 secs ethr = 8.93E-13, avg # of iterations = 61.3 total cpu time spent up to now is 3990.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 (204917 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7931 -21.4766 -20.9413 -20.2520 -19.2551 -18.1899 -17.0068 -16.5637 -16.2829 -15.8133 -15.8045 -15.6355 -15.3976 -15.2357 -15.0104 -14.8601 -14.2992 -13.3083 -13.0705 -12.6613 -12.1855 -12.1659 -11.7640 -10.9483 -10.9335 -10.6706 -10.2989 -9.9558 -9.8280 -9.6731 -9.4792 -9.3218 -9.1071 -8.5011 -8.3815 -8.2616 -7.4966 -7.2130 -7.1498 -6.4039 -6.2934 -6.1737 -5.7579 -5.6298 -5.1191 -5.0672 -4.7338 -4.0829 -3.7834 -3.3141 -2.4436 -1.9409 -1.8131 -1.7682 -1.4574 -1.4255 -1.2170 -0.8271 -0.6176 -0.0975 0.4990 0.8243 0.8777 0.9992 1.2014 1.3785 1.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0204 1.0145 0.9701 0.9469 0.6716 0.6342 0.3781 0.0337 -0.0277 -0.0148 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0050 0.0000 0.0000 (204935 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7930 -21.4764 -20.9411 -20.2519 -19.2550 -18.1897 -17.0067 -16.5668 -16.2860 -15.8180 -15.8028 -15.6324 -15.3945 -15.2395 -15.0073 -14.8565 -14.3003 -13.3100 -13.0694 -12.6599 -12.1917 -12.1605 -11.7627 -10.9544 -10.9283 -10.6695 -10.2987 -9.9557 -9.8282 -9.6735 -9.4784 -9.3216 -9.1070 -8.5010 -8.3821 -8.2611 -7.4964 -7.2128 -7.1504 -6.4039 -6.2934 -6.1742 -5.7583 -5.6302 -5.1201 -5.0672 -4.7348 -4.0842 -3.7839 -3.3164 -2.4413 -1.9407 -1.8117 -1.7680 -1.4571 -1.4243 -1.2158 -0.8270 -0.6177 -0.0973 0.4992 0.8245 0.8773 0.9994 1.2016 1.3787 1.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0206 1.0144 0.9694 0.9468 0.6713 0.6327 0.3767 0.0336 -0.0277 -0.0148 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0100 0.0000 0.0000 (204925 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7925 -21.4760 -20.9407 -20.2514 -19.2546 -18.1893 -17.0064 -16.5759 -16.2950 -15.8289 -15.8006 -15.6231 -15.3854 -15.2505 -14.9980 -14.8463 -14.3034 -13.3148 -13.0661 -12.6559 -12.2037 -12.1512 -11.7588 -10.9653 -10.9197 -10.6663 -10.2982 -9.9553 -9.8288 -9.6747 -9.4760 -9.3210 -9.1066 -8.5005 -8.3841 -8.2596 -7.4960 -7.2122 -7.1521 -6.4038 -6.2934 -6.1756 -5.7595 -5.6312 -5.1230 -5.0672 -4.7380 -4.0881 -3.7853 -3.3234 -2.4344 -1.9398 -1.8075 -1.7674 -1.4564 -1.4207 -1.2123 -0.8265 -0.6182 -0.0967 0.4998 0.8250 0.8762 1.0000 1.2022 1.3792 1.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0211 1.0142 0.9674 0.9464 0.6704 0.6284 0.3725 0.0334 -0.0276 -0.0147 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0150 0.0000 0.0000 (204959 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7918 -21.4753 -20.9400 -20.2507 -19.2539 -18.1887 -17.0059 -16.5907 -16.3097 -15.8446 -15.7991 -15.6079 -15.3711 -15.2672 -14.9831 -14.8304 -14.3086 -13.3226 -13.0607 -12.6491 -12.2176 -12.1416 -11.7523 -10.9778 -10.9112 -10.6608 -10.2973 -9.9547 -9.8299 -9.6765 -9.4722 -9.3200 -9.1059 -8.4997 -8.3873 -8.2571 -7.4952 -7.2112 -7.1551 -6.4038 -6.2935 -6.1780 -5.7616 -5.6329 -5.1280 -5.0672 -4.7433 -4.0946 -3.7876 -3.3348 -2.4231 -1.9384 -1.8007 -1.7664 -1.4550 -1.4147 -1.2064 -0.8257 -0.6191 -0.0958 0.5008 0.8259 0.8743 1.0010 1.2031 1.3802 1.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0218 1.0139 0.9641 0.9459 0.6689 0.6212 0.3654 0.0330 -0.0275 -0.0147 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0200 0.0000 0.0000 (204899 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7908 -21.4743 -20.9390 -20.2498 -19.2530 -18.1878 -17.0052 -16.6107 -16.3294 -15.8647 -15.7981 -15.5871 -15.3538 -15.2866 -14.9629 -14.8103 -14.3158 -13.3332 -13.0535 -12.6398 -12.2329 -12.1322 -11.7432 -10.9914 -10.9030 -10.6533 -10.2961 -9.9538 -9.8315 -9.6790 -9.4668 -9.3185 -9.1050 -8.4986 -8.3918 -8.2537 -7.4941 -7.2098 -7.1592 -6.4037 -6.2935 -6.1813 -5.7644 -5.6352 -5.1348 -5.0671 -4.7507 -4.1036 -3.7908 -3.3504 -2.4077 -1.9365 -1.7912 -1.7650 -1.4532 -1.4064 -1.1981 -0.8246 -0.6202 -0.0945 0.5022 0.8272 0.8716 1.0024 1.2045 1.3816 1.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0229 1.0134 0.9593 0.9450 0.6667 0.6112 0.3556 0.0325 -0.0274 -0.0146 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0250 0.0000 0.0000 (204935 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7895 -21.4730 -20.9377 -20.2485 -19.2517 -18.1867 -17.0043 -16.6352 -16.3537 -15.8889 -15.7976 -15.5614 -15.3437 -15.2979 -14.9382 -14.7870 -14.3248 -13.3463 -13.0446 -12.6279 -12.2494 -12.1232 -11.7317 -11.0062 -10.8953 -10.6437 -10.2945 -9.9527 -9.8336 -9.6820 -9.4600 -9.3167 -9.1038 -8.4971 -8.3976 -8.2494 -7.4927 -7.2080 -7.1645 -6.4037 -6.2935 -6.1856 -5.7681 -5.6382 -5.1435 -5.0670 -4.7601 -4.1150 -3.7950 -3.3696 -2.3887 -1.9339 -1.7791 -1.7631 -1.4508 -1.3957 -1.1876 -0.8233 -0.6217 -0.0929 0.5040 0.8289 0.8683 1.0042 1.2062 1.3833 1.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0241 1.0128 0.9529 0.9440 0.6640 0.5982 0.3432 0.0319 -0.0272 -0.0145 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0300 0.0000 0.0000 (204921 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7879 -21.4714 -20.9362 -20.2469 -19.2502 -18.1852 -17.0032 -16.6636 -16.3817 -15.9167 -15.7976 -15.5314 -15.3600 -15.2816 -14.9097 -14.7616 -14.3357 -13.3616 -13.0341 -12.6136 -12.2671 -12.1145 -11.7179 -11.0220 -10.8879 -10.6322 -10.2926 -9.9514 -9.8365 -9.6853 -9.4518 -9.3145 -9.1024 -8.4954 -8.4046 -8.2441 -7.4910 -7.2059 -7.1709 -6.4036 -6.2935 -6.1908 -5.7726 -5.6419 -5.1542 -5.0670 -4.7716 -4.1288 -3.8000 -3.3921 -2.3665 -1.9308 -1.7645 -1.7609 -1.4479 -1.3827 -1.1747 -0.8216 -0.6234 -0.0909 0.5061 0.8309 0.8642 1.0063 1.2083 1.3854 1.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0257 1.0120 0.9448 0.9427 0.6606 0.5824 0.3283 0.0311 -0.0269 -0.0144 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0350 0.0000 0.0000 (204923 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7860 -21.4695 -20.9343 -20.2451 -19.2484 -18.1836 -17.0019 -16.6952 -16.4129 -15.9474 -15.7979 -15.4975 -15.3889 -15.2514 -14.8779 -14.7348 -14.3482 -13.3790 -13.0223 -12.5969 -12.2860 -12.1060 -11.7019 -11.0389 -10.8808 -10.6188 -10.2903 -9.9500 -9.8401 -9.6887 -9.4424 -9.3117 -9.1007 -8.4933 -8.4128 -8.2380 -7.4889 -7.2035 -7.1784 -6.4037 -6.2934 -6.1969 -5.7780 -5.6463 -5.1666 -5.0669 -4.7850 -4.1448 -3.8060 -3.4174 -2.3414 -1.9272 -1.7583 -1.7475 -1.4445 -1.3676 -1.1596 -0.8197 -0.6254 -0.0885 0.5087 0.8332 0.8595 1.0089 1.2108 1.3879 1.4855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0273 1.0111 0.9412 0.9347 0.6566 0.5638 0.3109 0.0302 -0.0266 -0.0143 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0400 0.0000 0.0000 (204923 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7838 -21.4673 -20.9322 -20.2430 -19.2464 -18.1817 -17.0004 -16.7296 -16.4468 -15.9807 -15.7985 -15.4604 -15.4217 -15.2160 -14.8434 -14.7071 -14.3623 -13.3981 -13.0091 -12.5781 -12.3061 -12.0976 -11.6837 -11.0568 -10.8739 -10.6036 -10.2877 -9.9485 -9.8446 -9.6921 -9.4318 -9.3085 -9.0987 -8.4909 -8.4221 -8.2311 -7.4866 -7.2009 -7.1870 -6.4039 -6.2934 -6.2039 -5.7841 -5.6513 -5.1809 -5.0668 -4.8003 -4.1631 -3.8128 -3.4453 -2.3139 -1.9230 -1.7552 -1.7282 -1.4405 -1.3502 -1.1423 -0.8175 -0.6276 -0.0857 0.5117 0.8357 0.8541 1.0119 1.2137 1.3908 1.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0291 1.0100 0.9394 0.9226 0.6519 0.5424 0.2914 0.0292 -0.0263 -0.0141 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0450 0.0000 0.0000 (204889 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7813 -21.4649 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0326 1.0073 0.9350 0.8913 0.6405 0.4915 0.2468 0.0268 -0.0256 -0.0137 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0550 0.0000 0.0000 (204843 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7755 -21.4591 -20.9240 -20.2350 -19.2386 -18.1744 -16.9948 -16.8446 -16.5601 -16.0912 -15.8023 -15.5295 -15.3342 -15.0937 -14.7278 -14.6222 -14.4123 -13.4643 -12.9623 -12.5098 -12.3729 -12.0726 -11.6179 -11.1166 -10.8543 -10.5484 -10.2777 -9.9450 -9.8631 -9.6999 -9.3944 -9.2955 -9.0914 -8.4818 -8.4563 -8.2063 -7.4778 -7.2191 -7.1917 -6.4055 -6.2926 -6.2305 -5.8076 -5.6703 -5.2338 -5.0664 -4.8570 -4.2297 -3.8385 -3.5404 -2.2202 -1.9071 -1.7437 -1.6584 -1.4252 -1.2859 -1.0774 -0.8097 -0.6352 -0.0753 0.5230 0.8310 0.8485 1.0231 1.2246 1.4018 1.5002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0340 1.0056 0.9324 0.8718 0.6337 0.4625 0.2223 0.0255 -0.0252 -0.0135 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0600 0.0000 0.0000 (204881 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7721 -21.4558 -20.9207 -20.2318 -19.2354 -18.1715 -16.9926 -16.8858 -16.6007 -16.1307 -15.8043 -15.5672 -15.2883 -15.0492 -14.6865 -14.5940 -14.4309 -13.4889 -12.9442 -12.4836 -12.3972 -12.0641 -11.5927 -11.1385 -10.8479 -10.5272 -10.2737 -9.9452 -9.8703 -9.7013 -9.3807 -9.2897 -9.0885 -8.4781 -8.4696 -8.1968 -7.4743 -7.2317 -7.1883 -6.4066 -6.2922 -6.2411 -5.8171 -5.6779 -5.2547 -5.0663 -4.8792 -4.2555 -3.8487 -3.5751 -2.1862 -1.9007 -1.7390 -1.6316 -1.4188 -1.2607 -1.0517 -0.8067 -0.6379 -0.0711 0.5276 0.8230 0.8524 1.0277 1.2290 1.4062 1.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0350 1.0037 0.9295 0.8495 0.6261 0.4314 0.1970 0.0242 -0.0248 -0.0133 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0650 0.0000 0.0000 (204907 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7685 -21.4522 -20.9172 -20.2283 -19.2320 -18.1683 -16.9902 -16.9280 -16.6422 -16.1711 -15.8066 -15.6056 -15.2410 -15.0033 -14.6443 -14.5661 -14.4501 -13.5144 -12.9250 -12.4560 -12.4222 -12.0553 -11.5659 -11.1613 -10.8414 -10.5047 -10.2693 -9.9471 -9.8770 -9.7019 -9.3667 -9.2830 -9.0853 -8.4838 -8.4741 -8.1868 -7.4705 -7.2453 -7.1849 -6.4081 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0262 0.9905 0.9096 0.7023 0.5662 0.2575 0.0717 0.0180 -0.0233 -0.0119 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0900 0.0000 0.0000 (204937 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7459 -21.4298 -20.8950 -20.2065 -19.2108 -18.1486 -17.1484 -16.9764 -16.8583 -16.3816 -15.8237 -15.8032 -14.9882 -14.7599 -14.5629 -14.4343 -14.4135 -13.6525 -12.8114 -12.5611 -12.2990 -12.0052 -11.4146 -11.2870 -10.8076 -10.3772 -10.2422 -10.0016 -9.8813 -9.6935 -9.3035 -9.2279 -9.0668 -8.5649 -8.4494 -8.1318 -7.4470 -7.3259 -7.1688 -6.4235 -6.3227 -6.2844 -5.8913 -5.7367 -5.4093 -5.0666 -5.0415 -4.4403 -3.9264 -3.8016 -1.9660 -1.8524 -1.7014 -1.4566 -1.3526 -1.0776 -0.8587 -0.7902 -0.6471 -0.0382 0.5633 0.7594 0.8860 1.0630 1.2635 1.4405 1.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0198 0.9870 0.9043 0.6706 0.5453 0.2226 0.0501 0.0172 -0.0233 -0.0116 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0950 0.0000 0.0000 (204965 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7405 -21.4244 -20.8898 -20.2014 -19.2058 -18.1439 -17.1937 -16.9741 -16.9016 -16.4247 -15.8434 -15.8285 -14.9352 -14.7094 -14.5840 -14.4099 -14.3681 -13.6813 -12.7852 -12.5908 -12.2653 -11.9933 -11.3815 -11.3141 -10.8003 -10.3493 -10.2357 -10.0201 -9.8771 -9.6898 -9.2935 -9.2121 -9.0626 -8.5826 -8.4435 -8.1202 -7.4415 -7.3442 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0.1280 0.0159 -0.0009 -0.0248 -0.0106 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1100 0.0000 0.0000 (204897 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7226 -21.4066 -20.8722 -20.1841 -19.1890 -18.1285 -17.3303 -17.0415 -16.9575 -16.5550 -15.9645 -15.8461 -14.7729 -14.6481 -14.5566 -14.3411 -14.2282 -13.7676 -12.6999 -12.6828 -12.1626 -11.9517 -11.3988 -11.2782 -10.7768 -10.2624 -10.2142 -10.0834 -9.8599 -9.6755 -9.2665 -9.1589 -9.0498 -8.6366 -8.4239 -8.0854 -7.4232 -7.4033 -7.1597 -6.4482 -6.3932 -6.2730 -5.9572 -5.7878 -5.5356 -5.1750 -5.0646 -4.5847 -3.9921 -3.9627 -1.8157 -1.8113 -1.6629 -1.3786 -1.2372 -0.9394 -0.7868 -0.6984 -0.6309 -0.0091 0.5949 0.7053 0.9162 1.0943 1.2941 1.4709 1.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9713 0.9692 0.8754 0.5774 0.4025 0.1018 0.0158 -0.0128 -0.0259 -0.0102 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1150 0.0000 0.0000 (204899 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7161 -21.4001 -20.8658 -20.1779 -19.1829 -18.1229 -17.3760 -17.0856 -16.9544 -16.5986 -16.0049 -15.8533 -14.7186 -14.6684 -14.5060 -14.3195 -14.1811 -13.7956 -12.7142 -12.6693 -12.1288 -11.9349 -11.4279 -11.2428 -10.7684 -10.2327 -10.2064 -10.1064 -9.8530 -9.6697 -9.2581 -9.1403 -9.0455 -8.6544 -8.4167 -8.0739 -7.4241 -7.4166 -7.1583 -6.4564 -6.4127 -6.2693 -5.9756 -5.8020 -5.5695 -5.2102 -5.0647 -4.6227 -4.0101 -4.0036 -1.8000 -1.7801 -1.6497 -1.3650 -1.1991 -0.9068 -0.7862 -0.6550 -0.6212 -0.0009 0.6038 0.6905 0.9247 1.1031 1.3027 1.4794 1.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9534 0.8648 0.5606 0.3568 0.0792 0.0155 -0.0220 -0.0272 -0.0099 -0.0002 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1200 0.0000 0.0000 (204881 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7092 -21.3933 -20.8591 -20.1713 -19.1765 -18.1170 -17.4217 -17.1302 -16.9507 -16.6422 -16.0453 -15.8611 -14.6927 -14.6593 -14.4563 -14.2983 -14.1338 -13.8227 -12.7460 -12.6377 -12.0959 -11.9162 -11.4573 -11.2069 -10.7597 -10.2029 -10.1982 -10.1298 -9.8456 -9.6635 -9.2497 -9.1217 -9.0413 -8.6717 -8.4092 -8.0627 -7.4455 -7.4097 -7.1573 -6.4654 -6.4329 -6.2652 -5.9949 -5.8167 -5.6042 -5.2461 -5.0647 -4.6613 -4.0448 -4.0287 -1.7883 -1.7467 -1.6338 -1.3522 -1.1591 -0.8776 -0.7841 -0.6104 -0.6084 0.0077 0.6131 0.6753 0.9335 1.1123 1.3117 1.4882 1.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9578 0.9342 0.8514 0.5448 0.3104 0.0610 0.0147 -0.0286 -0.0288 -0.0095 -0.0002 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1250 0.0000 0.0000 (204868 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.7021 -21.3863 -20.8521 -20.1644 -19.1699 -18.1109 -17.4674 -17.1750 -16.9468 -16.6857 -16.0857 -15.8696 -14.7113 -14.6048 -14.4086 -14.2768 -14.0865 -13.8486 -12.7781 -12.6051 -12.0644 -11.8951 -11.4871 -11.1708 -10.7506 -10.1896 -10.1752 -10.1516 -9.8378 -9.6569 -9.2414 -9.1035 -9.0371 -8.6884 -8.4014 -8.0517 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0.4986 0.1779 0.0397 0.0006 -0.0339 -0.0354 -0.0083 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1400 0.0000 0.0000 (204874 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6790 -21.3633 -20.8295 -20.1422 -19.1483 -18.0913 -17.6043 -17.3095 -16.9342 -16.8162 -16.2060 -15.8999 -14.7673 -14.4347 -14.3031 -14.1902 -13.9447 -13.9129 -12.8755 -12.5019 -11.9814 -11.8143 -11.5779 -11.0613 -10.7206 -10.2333 -10.1619 -10.0780 -9.8121 -9.6343 -9.2167 -9.0598 -9.0194 -8.7309 -8.3761 -8.0209 -7.5351 -7.3794 -7.1583 -6.5210 -6.5097 -6.2460 -6.0795 -5.8808 -5.7500 -5.3965 -5.0652 -4.8208 -4.2105 -4.1085 -1.7382 -1.6523 -1.5264 -1.3025 -0.9870 -0.8407 -0.7245 -0.5166 -0.4218 0.0456 0.6106 0.6542 0.9728 1.1526 1.3514 1.5273 1.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.8669 0.7482 0.4831 0.1389 0.0405 -0.0058 -0.0351 -0.0344 -0.0080 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1450 0.0000 0.0000 (204856 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6707 -21.3551 -20.8214 -20.1343 -19.1406 -18.0843 -17.6498 -17.3542 -16.9300 -16.8595 -16.2457 -15.9117 -14.7845 -14.3773 -14.2887 -14.1488 -13.9268 -13.8977 -12.9081 -12.4659 -11.9578 -11.7814 -11.6085 -11.0247 -10.7095 -10.2598 -10.1519 -10.0471 -9.8027 -9.6260 -9.2087 -9.0536 -9.0083 -8.7413 -8.3671 -8.0116 -7.5583 -7.3711 -7.1598 -6.5448 -6.5229 -6.2404 -6.1025 -5.8982 -5.7879 -5.4355 -5.0655 -4.8617 -4.2521 -4.1297 -1.7248 -1.6368 -1.4904 -1.2899 -0.9419 -0.8452 -0.7044 -0.4824 -0.3726 0.0561 0.5938 0.6654 0.9835 1.1636 1.3623 1.5380 1.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9203 0.8540 0.7091 0.4673 0.1036 0.0428 -0.0113 -0.0355 -0.0322 -0.0076 -0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1500 0.0000 0.0000 (204846 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6621 -21.3466 -20.8130 -20.1261 -19.1327 -18.0771 -17.6952 -17.3989 -16.9258 -16.9027 -16.2852 -15.9244 -14.8008 -14.3195 -14.2833 -14.1048 -13.9344 -13.8510 -12.9408 -12.4292 -11.9357 -11.7461 -11.6391 -10.9884 -10.6978 -10.2867 -10.1417 -10.0160 -9.7930 -9.6172 -9.2010 -9.0519 -8.9947 -8.7492 -8.3577 -8.0029 -7.5817 -7.3627 -7.1620 -6.5692 -6.5369 -6.2347 -6.1262 -5.9160 -5.8263 -5.4750 -5.0658 -4.9029 -4.2937 -4.1513 -1.7111 -1.6225 -1.4528 -1.2769 -0.8962 -0.8511 -0.6856 -0.4444 -0.3226 0.0670 0.5767 0.6771 0.9946 1.1750 1.3735 1.5491 1.6590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9111 0.8416 0.6663 0.4513 0.0724 0.0460 -0.0158 -0.0350 -0.0294 -0.0072 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1550 0.0000 0.0000 (204860 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6532 -21.3378 -20.8043 -20.1176 -19.1244 -18.0697 -17.7404 -17.4434 -16.9457 -16.9218 -16.3243 -15.9380 -14.8162 -14.2853 -14.2615 -14.0625 -13.9332 -13.8045 -12.9734 -12.3919 -11.9148 -11.7087 -11.6696 -10.9525 -10.6852 -10.3139 -10.1310 -9.9849 -9.7829 -9.6080 -9.1940 -9.0534 -8.9800 -8.7541 -8.3480 -7.9949 -7.6052 -7.3540 -7.1648 -6.5943 -6.5518 -6.2286 -6.1506 -5.9344 -5.8651 -5.5149 -5.0663 -4.9444 -4.3353 -4.1734 -1.6970 -1.6089 -1.4142 -1.2638 -0.8581 -0.8499 -0.6680 -0.4031 -0.2722 0.0784 0.5596 0.6891 1.0061 1.1867 1.3851 1.5604 1.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9012 0.8295 0.6206 0.4351 0.0498 0.0454 -0.0195 -0.0337 -0.0261 -0.0068 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1600 0.0000 0.0000 (204874 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6441 -21.3287 -20.7954 -20.1088 -19.1159 -18.0621 -17.7855 -17.4878 -16.9886 -16.9179 -16.3630 -15.9525 -14.8305 -14.2936 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(ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6346 -21.3193 -20.7861 -20.0997 -19.1072 -18.0544 -17.8304 -17.5321 -17.0313 -16.9143 -16.4012 -15.9679 -14.8439 -14.3073 -14.1445 -14.0028 -13.8884 -13.7130 -13.0379 -12.3160 -11.8750 -11.7302 -11.6294 -10.8824 -10.6571 -10.3692 -10.1087 -9.9231 -9.7617 -9.5884 -9.1835 -9.0616 -8.9506 -8.7547 -8.3277 -7.9815 -7.6520 -7.3361 -7.1723 -6.6465 -6.5842 -6.2159 -6.2013 -5.9735 -5.9430 -5.5958 -5.0674 -5.0282 -4.4185 -4.2189 -1.6680 -1.5822 -1.3353 -1.2365 -0.8739 -0.7560 -0.6354 -0.3132 -0.1707 0.1029 0.5254 0.7143 1.0302 1.2113 1.4095 1.5843 1.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8794 0.8046 0.5238 0.4017 0.0588 0.0042 -0.0252 -0.0288 -0.0193 -0.0060 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1700 0.0000 0.0000 (204862 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6249 -21.3096 -20.7766 -20.0904 -19.0982 -18.0465 -17.8752 -17.5762 -17.0738 -16.9111 -16.4388 -15.9843 -14.8562 -14.3253 -14.0857 -13.9863 -13.8458 -13.6682 -13.0695 -12.2777 -11.8556 -11.7598 -11.5880 -10.8488 -10.6410 -10.3971 -10.0970 -9.8924 -9.7505 -9.5780 -9.1817 -9.0660 -8.9366 -8.7505 -8.3171 -7.9764 -7.6751 -7.3269 -7.1769 -6.6735 -6.6017 -6.2276 -6.2092 -5.9968 -5.9794 -5.6368 -5.0703 -5.0681 -4.4600 -4.2422 -1.6530 -1.5689 -1.2953 -1.2225 -0.8824 -0.7085 -0.6198 -0.2654 -0.1203 0.1163 0.5086 0.7275 1.0428 1.2241 1.4222 1.5967 1.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8675 0.7917 0.4742 0.3847 0.0638 -0.0102 -0.0274 -0.0256 -0.0161 -0.0056 -0.0005 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1750 0.0000 0.0000 (204854 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6148 -21.2997 -20.7668 -20.0808 -19.0889 -18.0384 -17.9198 -17.6201 -17.1160 -16.9085 -16.4756 -16.0016 -14.8674 -14.3467 -14.0266 -13.9729 -13.7967 -13.6243 -13.1004 -12.2396 -11.8362 -11.7887 -11.5459 -10.8166 -10.6232 -10.4252 -10.0850 -9.8620 -9.7391 -9.5671 -9.1834 -9.0688 -8.9231 -8.7436 -8.3062 -7.9727 -7.6976 -7.3176 -7.1821 -6.7012 -6.6200 -6.2544 -6.2024 -6.0298 -6.0067 -5.6780 -5.1126 -5.0690 -4.5015 -4.2659 -1.6378 -1.5555 -1.2552 -1.2081 -0.8911 -0.6606 -0.6044 -0.2161 -0.0708 0.1311 0.4924 0.7411 1.0558 1.2372 1.4353 1.6095 1.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8548 0.7783 0.4246 0.3674 0.0692 -0.0209 -0.0293 -0.0223 -0.0133 -0.0052 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1800 0.0000 0.0000 (204874 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.6045 -21.2895 -20.7567 -20.0710 -19.0794 -18.0304 -17.9641 -17.6638 -17.1581 -16.9066 -16.5114 -16.0199 -14.8776 -14.3708 -13.9673 -13.9601 -13.7445 -13.5818 -13.1302 -12.2022 -11.8168 -11.8163 -11.5031 -10.7862 -10.6034 -10.4534 -10.0726 -9.8318 -9.7272 -9.5557 -9.1895 -9.0689 -8.9100 -8.7344 -8.2950 -7.9706 -7.7193 -7.3083 -7.1878 -6.7295 -6.6391 -6.2819 -6.1954 -6.0688 -6.0287 -5.7194 -5.1551 -5.0700 -4.5428 -4.2899 -1.6222 -1.5419 -1.2150 -1.1934 -0.9001 -0.6125 -0.5891 -0.1657 -0.0234 0.1477 0.4771 0.7550 1.0691 1.2507 1.4487 1.6226 1.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.7645 0.3757 0.3500 0.0749 -0.0283 -0.0309 -0.0189 -0.0109 -0.0047 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1850 0.0000 0.0000 (204890 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.5939 -21.2789 -20.7464 -20.0609 -19.0697 -18.0236 -18.0068 -17.7074 -17.1998 -16.9058 -16.5459 -16.0390 -14.8866 -14.3967 -13.9471 -13.9077 -13.6907 -13.5414 -13.1583 -12.1664 -11.8417 -11.7971 -11.4598 -10.7578 -10.5813 -10.4816 -10.0599 -9.8020 -9.7150 -9.5438 -9.2000 -9.0659 -8.8973 -8.7234 -8.2834 -7.9705 -7.7399 -7.2991 -7.1940 -6.7585 -6.6591 -6.3099 -6.1885 -6.1090 -6.0499 -5.7611 -5.1976 -5.0712 -4.5840 -4.3143 -1.6063 -1.5281 -1.1783 -1.1747 -0.9092 -0.5738 -0.5641 -0.1142 0.0203 0.1674 0.4631 0.7694 1.0828 1.2646 1.4625 1.6361 1.7534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8272 0.7500 0.3324 0.3282 0.0808 -0.0322 -0.0329 -0.0157 -0.0089 -0.0043 -0.0007 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1900 0.0000 0.0000 (204876 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6723 -21.5830 -21.2681 -20.7357 -20.0505 -19.0597 -18.0537 -18.0123 -17.7508 -17.2413 -16.9065 -16.5787 -16.0590 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(204882 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5718 -21.2570 -20.7248 -20.0398 -19.0495 -18.0972 -18.0042 -17.7940 -17.2825 -16.9092 -16.6093 -16.0799 -14.9016 -14.4525 -13.9197 -13.7881 -13.5802 -13.4718 -13.2038 -12.1072 -11.8785 -11.7570 -11.3719 -10.7079 -10.5379 -10.5295 -10.0333 -9.7441 -9.6893 -9.5184 -9.2318 -9.0522 -8.8725 -8.6974 -8.2595 -7.9779 -7.7761 -7.2826 -7.2061 -6.8182 -6.7016 -6.3674 -6.1952 -6.1702 -6.0924 -5.8450 -5.2830 -5.0743 -4.6658 -4.3640 -1.5738 -1.4997 -1.1473 -1.0942 -0.9276 -0.5425 -0.4666 -0.0088 0.0881 0.2205 0.4435 0.7993 1.1114 1.2932 1.4912 1.6640 1.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7964 0.7194 0.2970 0.2395 0.0934 -0.0341 -0.0354 -0.0102 -0.0065 -0.0032 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.0000 0.0000 (204878 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5603 -21.2457 -20.7136 -20.0289 -19.0390 -18.1408 -17.9957 -17.8370 -17.3232 -16.9144 -16.6371 -16.1016 -14.9075 -14.4817 -13.9055 -13.7279 -13.5242 -13.4480 -13.2160 -12.0907 -11.8830 -11.7364 -11.3276 -10.6863 -10.5659 -10.5001 -10.0196 -9.7162 -9.6757 -9.5048 -9.2514 -9.0426 -8.8602 -8.6831 -8.2470 -7.9861 -7.7909 -7.2767 -7.2108 -6.8490 -6.7240 -6.3969 -6.2349 -6.1650 -6.1134 -5.8872 -5.3257 -5.0762 -4.7063 -4.3893 -1.5570 -1.4851 -1.1313 -1.0540 -0.9368 -0.5265 -0.4176 0.0450 0.1099 0.2522 0.4417 0.8148 1.1262 1.3079 1.5061 1.6785 1.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7799 0.7032 0.2792 0.1992 0.0999 -0.0348 -0.0342 -0.0080 -0.0058 -0.0026 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2050 0.0000 0.0000 (204892 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5486 -21.2340 -20.7021 -20.0177 -19.0283 -18.1843 -17.9871 -17.8797 -17.3636 -16.9230 -16.6613 -16.1241 -14.9124 -14.5114 -13.8909 -13.6677 -13.4677 -13.4365 -13.2161 -12.0877 -11.8733 -11.7154 -11.2830 -10.6665 -10.5937 -10.4687 -10.0054 -9.6895 -9.6612 -9.4906 -9.2727 -9.0318 -8.8479 -8.6683 -8.2343 -7.9977 -7.8032 -7.2740 -7.2128 -6.8804 -6.7473 -6.4267 -6.2765 -6.1605 -6.1324 -5.9295 -5.3684 -5.0786 -4.7465 -4.4149 -1.5400 -1.4702 -1.1150 -1.0140 -0.9459 -0.5103 -0.3685 0.0994 0.1247 0.2816 0.4501 0.8307 1.1414 1.3230 1.5213 1.6933 1.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7625 0.6864 0.2615 0.1621 0.1066 -0.0352 -0.0320 -0.0061 -0.0054 -0.0022 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2100 0.0000 0.0000 (204906 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5365 -21.2220 -20.6904 -20.0062 -19.0174 -18.2275 -17.9787 -17.9222 -17.4034 -16.9355 -16.6814 -16.1474 -14.9163 -14.5415 -13.8762 -13.6072 -13.4389 -13.4111 -13.2027 -12.0974 -11.8506 -11.6941 -11.2384 -10.6482 -10.6213 -10.4357 -9.9910 -9.6649 -9.6449 -9.4756 -9.2951 -9.0201 -8.8355 -8.6531 -8.2212 -8.0125 -7.8131 -7.2760 -7.2108 -6.9123 -6.7714 -6.4570 -6.3184 -6.1673 -6.1401 -5.9719 -5.4111 -5.0814 -4.7862 -4.4408 -1.5228 -1.4551 -1.0983 -0.9749 -0.9541 -0.4936 -0.3194 0.1337 0.1543 0.3036 0.4723 0.8470 1.1569 1.3382 1.5369 1.7084 1.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7444 0.6690 0.2438 0.1290 0.1128 -0.0354 -0.0292 -0.0051 -0.0046 -0.0019 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2150 0.0000 0.0000 (204914 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5242 -21.2098 -20.6783 -19.9945 -19.0062 -18.2706 -17.9703 -17.9645 -17.4427 -16.9523 -16.6970 -16.1714 -14.9193 -14.5718 -13.8614 -13.5466 -13.4527 -13.3542 -13.1781 -12.1157 -11.8187 -11.6724 -11.1936 -10.6485 -10.6310 -10.4016 -9.9761 -9.6443 -9.6252 -9.4599 -9.3185 -9.0076 -8.8229 -8.6378 -8.2079 -8.0303 -7.8209 -7.2825 -7.2051 -6.9447 -6.7963 -6.4877 -6.3604 -6.1866 -6.1353 -6.0143 -5.4538 -5.0848 -4.8254 -4.4669 -1.5052 -1.4397 -1.0813 -0.9654 -0.9327 -0.4766 -0.2702 0.1376 0.2096 0.3179 0.5082 0.8637 1.1728 1.3538 1.5528 1.7238 1.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7255 0.6509 0.2263 0.1215 0.0970 -0.0354 -0.0260 -0.0050 -0.0034 -0.0018 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2200 0.0000 0.0000 (204930 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.5115 -21.1973 -20.6660 -19.9826 -18.9949 -18.3135 -18.0065 -17.9623 -17.4813 -16.9732 -16.7082 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0.0000 (204942 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4986 -21.1845 -20.6534 -19.9703 -18.9833 -18.3561 -18.0483 -17.9547 -17.5190 -16.9979 -16.7155 -16.2212 -14.9225 -14.6326 -13.8313 -13.4990 -13.4249 -13.2399 -13.1113 -12.1650 -11.7405 -11.6280 -11.1045 -10.7012 -10.5992 -10.3307 -9.9454 -9.6114 -9.5792 -9.4260 -9.3671 -8.9807 -8.7973 -8.6072 -8.1805 -8.0728 -7.8321 -7.3047 -7.1869 -7.0110 -6.8485 -6.5499 -6.4450 -6.2319 -6.1196 -6.0993 -5.5390 -5.0948 -4.9006 -4.5197 -1.4693 -1.4081 -1.0464 -0.9825 -0.8538 -0.4414 -0.1718 0.1316 0.3216 0.3369 0.6055 0.8983 1.2057 1.3853 1.5856 1.7554 1.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6853 0.6132 0.1919 0.1352 0.0475 -0.0349 -0.0193 -0.0052 -0.0017 -0.0016 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2300 0.0000 0.0000 (204948 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4854 -21.1714 -20.6406 -19.9579 -18.9715 -18.3985 -18.0898 -17.9478 -17.5555 -17.0256 -16.7196 -16.2471 -14.9229 -14.6630 -13.8163 -13.5266 -13.3640 -13.1826 -13.0737 -12.1928 -11.6977 -11.6054 -11.0604 -10.7262 -10.5842 -10.2945 -9.9295 -9.5960 -9.5561 -9.4077 -9.3920 -8.9665 -8.7843 -8.5921 -8.1666 -8.0964 -7.8364 -7.3189 -7.1762 -7.0446 -6.8757 -6.5815 -6.4874 -6.2555 -6.1419 -6.1110 -5.5815 -5.1023 -4.9357 -4.5465 -1.4509 -1.3919 -1.0285 -0.9910 -0.8144 -0.4231 -0.1228 0.1226 0.3470 0.3781 0.6608 0.9162 1.2227 1.4011 1.6025 1.7369 1.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6641 0.5936 0.1752 0.1423 0.0277 -0.0344 -0.0163 -0.0054 -0.0015 -0.0012 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2350 0.0000 0.0000 (204938 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4719 -21.1580 -20.6274 -19.9451 -18.9596 -18.4407 -18.1309 -17.9420 -17.5906 -17.0557 -16.7211 -16.2734 -14.9225 -14.6933 -13.8012 -13.5556 -13.3030 -13.1252 -13.0351 -12.2214 -11.6533 -11.5826 -11.0171 -10.7498 -10.5696 -10.2580 -9.9133 -9.5807 -9.5337 -9.4170 -9.3886 -8.9518 -8.7710 -8.5774 -8.1533 -8.1203 -7.8403 -7.3346 -7.1654 -7.0779 -6.9037 -6.6133 -6.5298 -6.2794 -6.1844 -6.1023 -5.6238 -5.1128 -4.9679 -4.5735 -1.4323 -1.3754 -1.0102 -0.9993 -0.7751 -0.4044 -0.0740 0.1107 0.3587 0.4349 0.7185 0.9344 1.2401 1.4168 1.6195 1.7101 1.7882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.5735 0.1588 0.1493 0.0112 -0.0337 -0.0135 -0.0058 -0.0014 -0.0008 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2400 0.0000 0.0000 (204952 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4581 -21.1444 -20.6140 -19.9321 -18.9475 -18.4826 -18.1718 -17.9377 -17.6238 -17.0875 -16.7207 -16.3003 -14.9213 -14.7234 -13.7861 -13.5855 -13.2419 -13.0678 -12.9958 -12.2505 -11.6080 -11.5597 -10.9754 -10.7711 -10.5553 -10.2214 -9.8966 -9.5652 -9.5122 -9.4422 -9.3687 -8.9367 -8.7574 -8.5630 -8.1526 -8.1322 -7.8441 -7.3518 -7.1572 -7.1086 -6.9324 -6.6453 -6.5723 -6.3037 -6.2269 -6.0935 -5.6659 -5.1276 -4.9958 -4.6006 -1.4134 -1.3588 -1.0073 -0.9917 -0.7361 -0.3851 -0.0259 0.0967 0.3721 0.4919 0.7778 0.9531 1.2578 1.4320 1.6366 1.6839 1.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6196 0.5530 0.1563 0.1428 -0.0023 -0.0329 -0.0110 -0.0062 -0.0013 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2450 0.0000 0.0000 (204990 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4440 -21.1304 -20.6004 -19.9189 -18.9353 -18.5243 -18.2124 -17.9356 -17.6543 -17.1206 -16.7188 -16.3276 -14.9194 -14.7532 -13.7710 -13.6158 -13.1808 -13.0104 -12.9563 -12.2799 -11.5618 -11.5369 -10.9373 -10.7877 -10.5413 -10.1847 -9.8797 -9.5496 -9.4914 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0.0000 0.0000 (205078 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4150 -21.1017 -20.5722 -19.8917 -18.9105 -18.6069 -18.2923 -17.9420 -17.7034 -17.1892 -16.7123 -16.3834 -14.9138 -14.8121 -13.7411 -13.6770 -13.0588 -12.8959 -12.8772 -12.3386 -11.4922 -11.4678 -10.8963 -10.7823 -10.5141 -10.1115 -9.8447 -9.5179 -9.5171 -9.4519 -9.3053 -8.8890 -8.7154 -8.5223 -8.2312 -8.0897 -7.8563 -7.4120 -7.2274 -7.1050 -7.0230 -6.7423 -6.6997 -6.3782 -6.3541 -6.0673 -5.7903 -5.2040 -5.0475 -4.6830 -1.3551 -1.3080 -1.0291 -0.9341 -0.6206 -0.3239 0.0364 0.1252 0.4217 0.6638 0.9619 1.0115 1.3130 1.4682 1.6112 1.6928 1.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5484 0.4899 0.1757 0.0980 -0.0273 -0.0295 -0.0083 -0.0053 -0.0009 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2600 0.0000 0.0000 (205072 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.4001 -21.0869 -20.5577 -19.8778 -18.8981 -18.6478 -18.3316 -17.9526 -17.7199 -17.2242 -16.7080 -16.4117 -14.9101 -14.8410 -13.7262 -13.7076 -12.9981 -12.8389 -12.8376 -12.3675 -11.4708 -11.4201 -10.9004 -10.7526 -10.5010 -10.0751 -9.8267 -9.5415 -9.5018 -9.4331 -9.2833 -8.8723 -8.7009 -8.5097 -8.2592 -8.0740 -7.8611 -7.4351 -7.2627 -7.0916 -7.0545 -6.7749 -6.7421 -6.4035 -6.3964 -6.0593 -5.8306 -5.2376 -5.0568 -4.7107 -1.3351 -1.2909 -1.0353 -0.9143 -0.5829 -0.3022 0.0176 0.1711 0.4411 0.7213 1.0247 1.0318 1.3320 1.4710 1.5970 1.7112 1.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5236 0.4687 0.1814 0.0842 -0.0314 -0.0281 -0.0091 -0.0042 -0.0008 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2650 0.0000 0.0000 (205070 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.3849 -21.0718 -20.5429 -19.8636 -18.8857 -18.6885 -18.3704 -17.9689 -17.7304 -17.2596 -16.7034 -16.4404 -14.9058 -14.8695 -13.7381 -13.7115 -12.9379 -12.7980 -12.7823 -12.3959 -11.4507 -11.3721 -10.9110 -10.7144 -10.4881 -10.0391 -9.8083 -9.5654 -9.4856 -9.4146 -9.2611 -8.8553 -8.6862 -8.4978 -8.2875 -8.0580 -7.8664 -7.4599 -7.2982 -7.0868 -7.0775 -6.8075 -6.7845 -6.4385 -6.4290 -6.0522 -5.8697 -5.2730 -5.0641 -4.7386 -1.3149 -1.2740 -1.0408 -0.8942 -0.5455 -0.2799 -0.0027 0.2171 0.4620 0.7786 1.0525 1.0881 1.3514 1.4648 1.5921 1.7300 1.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4984 0.4477 0.1866 0.0711 -0.0340 -0.0266 -0.0099 -0.0032 -0.0007 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2700 0.0000 0.0000 (205080 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.3694 -21.0565 -20.5279 -19.8493 -18.8734 -18.7288 -18.4086 -17.9904 -17.7352 -17.2952 -16.6984 -16.4693 -14.9012 -14.8976 -13.7685 -13.6968 -12.8784 -12.7580 -12.7266 -12.4233 -11.4321 -11.3238 -10.9225 -10.6727 -10.4756 -10.0033 -9.7896 -9.5887 -9.4694 -9.3965 -9.2389 -8.8380 -8.6712 -8.4864 -8.3159 -8.0418 -7.8721 -7.4865 -7.3336 -7.1197 -7.0630 -6.8402 -6.8268 -6.4805 -6.4548 -6.0473 -5.9063 -5.3097 -5.0703 -4.7666 -1.2944 -1.2573 -1.0454 -0.8738 -0.5086 -0.2567 -0.0238 0.2624 0.4846 0.8358 1.0736 1.1519 1.3712 1.4495 1.5963 1.7490 1.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4730 0.4271 0.1910 0.0587 -0.0352 -0.0250 -0.0109 -0.0025 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2750 0.0000 0.0000 (205088 PWs) bands (ev): -48.6999 -48.6999 -48.6723 -48.6722 -21.3536 -21.0409 -20.5126 -19.8347 -18.8614 -18.7689 -18.4460 -18.0161 -17.7354 -17.3308 -16.6933 -16.4984 -14.9252 -14.8961 -13.7985 -13.6824 -12.8204 -12.7170 -12.6726 -12.4487 -11.4158 -11.2752 -10.9323 -10.6296 -10.4636 -9.9681 -9.7706 -9.6111 -9.4530 -9.3786 -9.2167 -8.8204 -8.6560 -8.4756 -8.3444 -8.0255 -7.8782 -7.5151 -7.3687 -7.1532 -7.0481 -6.8729 -6.8690 -6.5224 -6.4807 -6.0472 -5.9379 -5.3470 -5.0758 -4.7946 -1.2736 -1.2410 -1.0489 -0.8531 -0.4722 -0.2328 -0.0454 0.3065 0.5091 0.8926 1.0951 1.2160 1.3912 1.4283 1.6068 1.7681 1.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4472 0.4072 0.1943 0.0471 -0.0354 -0.0234 -0.0120 -0.0019 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2800 0.0000 0.0000 (205082 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.3375 -21.0250 -20.4971 -19.8199 -18.8500 -18.8087 -18.4825 -18.0450 -17.7320 -17.3665 -16.6881 -16.5277 -14.9523 -14.8906 -13.8283 -13.6681 -12.7648 -12.6742 -12.6229 -12.4694 -11.4023 -11.2264 -10.9390 -10.5857 -10.4520 -9.9334 -9.7514 -9.6324 -9.4368 -9.3608 -9.1946 -8.8024 -8.6406 -8.4655 -8.3729 -8.0092 -7.8847 -7.5459 -7.4032 -7.1873 -7.0330 -6.9111 -6.9055 -6.5641 -6.5069 -6.0570 -5.9593 -5.3848 -5.0808 -4.8228 -1.2526 -1.2255 -1.0511 -0.8322 -0.4365 -0.2080 -0.0674 0.3489 0.5359 0.9487 1.1171 1.2805 1.4041 1.4116 1.6209 1.7872 1.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4214 0.3884 0.1964 0.0362 -0.0348 -0.0217 -0.0131 -0.0015 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2850 0.0000 0.0000 (205080 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.3211 -21.0088 -20.4812 -19.8049 -18.8482 -18.8393 -18.5177 -18.0761 -17.7260 -17.4022 -16.6829 -16.5571 -14.9789 -14.8849 -13.8577 -13.6540 -12.7130 -12.6281 -12.5867 -12.4763 -11.3922 -11.1775 -10.9418 -10.5415 -10.4410 -9.8996 -9.7323 -9.6518 -9.4205 -9.3431 -9.1728 -8.7841 -8.6250 -8.4560 -8.4013 -7.9932 -7.8913 -7.5788 -7.4371 -7.2220 -7.0178 -6.9531 -6.9381 -6.6056 -6.5332 -6.0798 -5.9673 -5.4229 -5.0857 -4.8510 -1.2313 -1.2111 -1.0515 -0.8109 -0.4013 -0.1823 -0.0897 0.3891 0.5652 1.0038 1.1393 1.3450 1.3789 1.4324 1.6370 1.8061 1.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3954 0.3711 0.1968 0.0261 -0.0336 -0.0200 -0.0143 -0.0011 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2900 0.0000 0.0000 (205050 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.3045 -20.9923 -20.4652 -19.7897 -18.8873 -18.8300 -18.5510 -18.1087 -17.7181 -17.4378 -16.6777 -16.5866 -15.0049 -14.8788 -13.8867 -13.6401 -12.6660 -12.5793 -12.5779 -12.4540 -11.3860 -11.1284 -10.9399 -10.4972 -10.4308 -9.8671 -9.7143 -9.6678 -9.4045 -9.3253 -9.1514 -8.7654 -8.6091 -8.4473 -8.4295 -7.9781 -7.8974 -7.6139 -7.4703 -7.2573 -7.0029 -6.9950 -6.9701 -6.6469 -6.5596 -6.1118 -5.9660 -5.4611 -5.0904 -4.8793 -1.2098 -1.1982 -1.0497 -0.7894 -0.3669 -0.1557 -0.1121 0.4270 0.5975 1.0570 1.1614 1.3547 1.4090 1.4542 1.6540 1.8247 1.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3695 0.3557 0.1951 0.0168 -0.0319 -0.0183 -0.0156 -0.0009 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2950 0.0000 0.0000 (205048 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.2875 -20.9755 -20.4488 -19.7744 -18.9261 -18.8228 -18.5817 -18.1422 -17.7088 -17.4733 -16.6726 -16.6162 -15.0302 -14.8726 -13.9151 -13.6266 -12.6239 -12.5937 -12.5234 -12.4096 -11.3838 -11.0792 -10.9330 -10.4529 -10.4214 -9.8367 -9.7035 -9.6734 -9.3887 -9.3075 -9.1303 -8.7465 -8.5931 -8.4574 -8.4393 -7.9652 -7.9018 -7.6510 -7.5029 -7.2932 -7.0368 -7.0059 -6.9841 -6.6878 -6.5863 -6.1481 -5.9601 -5.4993 -5.0951 -4.9076 -1.1880 -1.1872 -1.0452 -0.7676 -0.3331 -0.1347 -0.1280 0.4622 0.6327 1.1071 1.1821 1.3346 1.4640 1.4852 1.6714 1.8268 1.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3437 0.3428 0.1908 0.0084 -0.0300 -0.0170 -0.0166 -0.0007 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.0000 0.0000 (205072 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.2703 -20.9585 -20.4322 -19.7590 -18.9646 -18.8191 -18.6085 -18.1765 -17.6985 -17.5086 -16.6677 -16.6458 -15.0549 -14.8663 -13.9431 -13.6134 -12.6152 -12.5855 -12.4659 -12.3575 -11.3857 -11.0299 -10.9210 -10.4130 -10.4085 -9.8103 -9.7057 -9.6606 -9.3732 -9.2894 -9.1097 -8.7272 -8.5768 -8.4850 -8.4320 -7.9572 -7.9017 -7.6901 -7.5350 -7.3295 -7.0784 -7.0372 -6.9698 -6.7282 -6.6130 -6.1863 -5.9521 -5.5375 -5.0998 -4.9360 -1.1786 -1.1660 -1.0378 -0.7456 -0.3001 -0.1573 -0.0993 0.4949 0.6708 1.1514 1.1974 1.3255 1.4903 1.5448 1.6884 1.7817 1.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3327 0.3182 0.1838 0.0007 -0.0279 -0.0184 -0.0149 -0.0005 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3050 0.0000 0.0000 (205050 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.2528 -20.9412 -20.4154 -19.7434 -19.0027 -18.8206 -18.6296 -18.2112 -17.6873 -17.5439 -16.6754 -16.6630 -15.0789 -14.8599 -13.9705 -13.6006 -12.6388 -12.5499 -12.4064 -12.3028 -11.3912 -10.9806 -10.9043 -10.4057 -10.3643 -9.7923 -9.7051 -9.6408 -9.3582 -9.2712 -9.0896 -8.7077 -8.5604 -8.5121 -8.4254 -7.9568 -7.8945 -7.7309 -7.5668 -7.3664 -7.1199 -7.0695 -6.9547 -6.7679 -6.6399 -6.2254 -5.9429 -5.5757 -5.1046 -4.9643 -1.1723 -1.1437 -1.0272 -0.7233 -0.2679 -0.1799 -0.0696 0.5254 0.7115 1.1808 1.2070 1.3367 1.5107 1.6098 1.7043 1.7376 1.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3254 0.2930 0.1740 -0.0061 -0.0258 -0.0199 -0.0132 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3100 0.0000 0.0000 (205024 PWs) bands (ev): -48.6999 -48.6998 -48.6723 -48.6722 -21.2350 -20.9236 -20.3983 -19.7278 -19.0403 -18.8291 -18.6434 -18.2461 -17.6756 -17.5789 -16.7050 -16.6585 -15.1022 -14.8535 -13.9971 -13.5883 -12.6628 -12.5164 -12.3457 -12.2471 -11.3999 -10.9313 -10.8832 -10.3997 -10.3203 -9.7864 -9.6927 -9.6191 -9.3439 -9.2527 -9.0701 -8.6879 -8.5439 -8.5387 -8.4196 -7.9627 -7.8814 -7.7732 -7.5983 -7.4037 -7.1612 -7.1018 -6.9406 -6.8061 -6.6669 -6.2649 -5.9330 -5.6137 -5.1095 -4.9927 -1.1681 -1.1212 -1.0138 -0.7008 -0.2363 -0.2024 -0.0389 0.5542 0.7542 1.1739 1.2321 1.3686 1.5282 1.6755 1.6961 1.7178 1.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3206 0.2682 0.1620 -0.0122 -0.0237 -0.0214 -0.0116 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3150 0.0000 0.0000 (205064 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.2169 -20.9058 -20.3809 -19.7121 -19.0775 -18.8450 -18.6492 -18.2811 -17.6634 -17.6137 -16.7344 -16.6544 -15.1246 -14.8472 -14.0231 -13.5765 -12.6866 -12.4845 -12.2842 -12.1909 -11.4112 -10.8820 -10.8584 -10.3953 -10.2764 -9.7892 -9.6707 -9.5964 -9.3303 -9.2339 -9.0512 -8.6678 -8.5644 -8.5272 -8.4146 -7.9722 -7.8652 -7.8168 -7.6298 -7.4415 -7.2024 -7.1342 -6.9300 -6.8403 -6.6941 -6.3046 -5.9227 -5.6517 -5.1145 -5.0211 -1.1656 -1.0985 -0.9980 -0.6781 -0.2249 -0.2055 -0.0073 0.5818 0.7984 1.1513 1.2606 1.4128 1.5396 1.6607 1.7268 1.7417 1.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3177 0.2440 0.1482 -0.0174 -0.0229 -0.0216 -0.0101 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3200 0.0000 0.0000 (205070 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1986 -20.8876 -20.3633 -19.6965 -19.1142 -18.8673 -18.6482 -18.3162 -17.6508 -17.6482 -16.7638 -16.6506 -15.1463 -14.8410 -14.0482 -13.5653 -12.7099 -12.4541 -12.2221 -12.1345 -11.4244 -10.8327 -10.8303 -10.3924 -10.2327 -9.7952 -9.6445 -9.5729 -9.3177 -9.2147 -9.0330 -8.6474 -8.5893 -8.5104 -8.4104 -7.9838 -7.8615 -7.8474 -7.6614 -7.4797 -7.2434 -7.1664 -6.9314 -6.8621 -6.7213 -6.3443 -5.9121 -5.6895 -5.1197 -5.0495 -1.1643 -1.0755 -0.9802 -0.6552 -0.2471 -0.1752 0.0253 0.6084 0.8439 1.1239 1.2881 1.4627 1.5357 1.6413 1.7283 1.8079 1.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3162 0.2204 0.1333 -0.0219 -0.0244 -0.0196 -0.0087 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3250 0.0000 0.0000 (205056 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1799 -20.8692 -20.3455 -19.6810 -19.1503 -18.8942 -18.6422 -18.3512 -17.6825 -17.6380 -16.7930 -16.6472 -15.1670 -14.8352 -14.0724 -13.5549 -12.7324 -12.4251 -12.1596 -12.0781 -11.4390 -10.7995 -10.7836 -10.3914 -10.1892 -9.8012 -9.6167 -9.5486 -9.3063 -9.1951 -9.0154 -8.6268 -8.6131 -8.4937 -8.4069 -7.9968 -7.9071 -7.8287 -7.6931 -7.5183 -7.2841 -7.1985 -6.9538 -6.8624 -6.7486 -6.3840 -5.9013 -5.7272 -5.1250 -5.0778 -1.1638 -1.0523 -0.9608 -0.6322 -0.2691 -0.1455 0.0586 0.6344 0.8902 1.0942 1.3148 1.5107 1.5154 1.6433 1.7196 1.8742 1.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3157 0.1976 0.1179 -0.0257 -0.0259 -0.0176 -0.0075 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3300 0.0000 0.0000 (205050 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1610 -20.8505 -20.3274 -19.6657 -19.1856 -18.9239 -18.6329 -18.3862 -17.7166 -17.6250 -16.8220 -16.6443 -15.1869 -14.8297 -14.0955 -13.5453 -12.7539 -12.3974 -12.0969 -12.0217 -11.4544 -10.7665 -10.7346 -10.3922 -10.1460 -9.8059 -9.5887 -9.5237 -9.2963 -9.1751 -8.9986 -8.6356 -8.6060 -8.4771 -8.4041 -8.0109 -7.9534 -7.8093 -7.7250 -7.5572 -7.3247 -7.2305 -6.9877 -6.8508 -6.7760 -6.4236 -5.8904 -5.7647 -5.1305 -5.1061 -1.1639 -1.0289 -0.9401 -0.6093 -0.2907 -0.1162 0.0927 0.6600 0.9371 1.0633 1.3412 1.4736 1.5691 1.6580 1.7007 1.9018 1.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3157 0.1756 0.1024 -0.0287 -0.0273 -0.0159 -0.0063 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3350 0.0000 0.0000 (205054 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1418 -20.8316 -20.3091 -19.6508 -19.2201 -18.9554 -18.6214 -18.4210 -17.7502 -17.6118 -16.8508 -16.6418 -15.2058 -14.8248 -14.1175 -13.5366 -12.7742 -12.3711 -12.0340 -11.9654 -11.4703 -10.7315 -10.6860 -10.3948 -10.1031 -9.8087 -9.5607 -9.4982 -9.2879 -9.1547 -8.9825 -8.6566 -8.5850 -8.4608 -8.4020 -8.0259 -8.0003 -7.7895 -7.7573 -7.5965 -7.3651 -7.2624 -7.0251 -6.8353 -6.8035 -6.4630 -5.8794 -5.8020 -5.1362 -5.1343 -1.1641 -1.0053 -0.9184 -0.5864 -0.3118 -0.0873 0.1274 0.6853 0.9845 1.0316 1.3676 1.4320 1.6224 1.6748 1.6778 1.9163 2.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3161 0.1545 0.0870 -0.0311 -0.0287 -0.0142 -0.0053 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3400 0.0000 0.0000 (205070 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1223 -20.8124 -20.2906 -19.6366 -19.2535 -18.9879 -18.6086 -18.4556 -17.7836 -17.5987 -16.8792 -16.6399 -15.2237 -14.8205 -14.1383 -13.5290 -12.7933 -12.3463 -11.9709 -11.9093 -11.4862 -10.6948 -10.6378 -10.3991 -10.0605 -9.8092 -9.5332 -9.4721 -9.2815 -9.1339 -8.9672 -8.6757 -8.5638 -8.4452 -8.4002 -8.0474 -8.0417 -7.7897 -7.7693 -7.6360 -7.4052 -7.2941 -7.0635 -6.8311 -6.8183 -6.5023 -5.8683 -5.8391 -5.1624 -5.1421 -1.1645 -0.9815 -0.8959 -0.5639 -0.3320 -0.0587 0.1626 0.7106 0.9995 1.0321 1.3887 1.3940 1.6378 1.6814 1.6997 1.9348 2.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3165 0.1344 0.0722 -0.0329 -0.0300 -0.0126 -0.0044 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3450 0.0000 0.0000 (205062 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.1025 -20.7929 -20.2718 -19.6234 -19.2854 -19.0211 -18.5947 -18.4901 -17.8165 -17.5855 -16.9073 -16.6386 -15.2406 -14.8169 -14.1576 -13.5227 -12.8108 -12.3230 -11.9078 -11.8535 -11.5017 -10.6568 -10.5905 -10.4046 -10.0182 -9.8074 -9.5060 -9.4457 -9.2773 -9.1127 -8.9527 -8.6929 -8.5427 -8.4314 -8.3981 -8.0944 -8.0584 -7.8225 -7.7489 -7.6758 -7.4449 -7.3257 -7.1023 -6.8587 -6.8005 -6.5414 -5.8760 -5.8572 -5.1903 -5.1481 -1.1648 -0.9575 -0.8725 -0.5422 -0.3509 -0.0302 0.1984 0.7358 0.9670 1.0798 1.3449 1.4204 1.6041 1.7228 1.7335 1.9563 2.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3168 0.1154 0.0580 -0.0341 -0.0311 -0.0112 -0.0036 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3500 0.0000 0.0000 (205072 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.0824 -20.7731 -20.2529 -19.6118 -19.3153 -19.0546 -18.5802 -18.5243 -17.8490 -17.5725 -16.9348 -16.6378 -15.2564 -14.8143 -14.1754 -13.5177 -12.8267 -12.3014 -11.8447 -11.7979 -11.5165 -10.6175 -10.5453 -10.4102 -9.9762 -9.8033 -9.4791 -9.4191 -9.2756 -9.0910 -8.9389 -8.7078 -8.5217 -8.4215 -8.3938 -8.1406 -8.0757 -7.8556 -7.7284 -7.7158 -7.4843 -7.3570 -7.1411 -6.8863 -6.7823 -6.5803 -5.9127 -5.8461 -5.2182 -5.1544 -1.1649 -0.9334 -0.8485 -0.5222 -0.3676 -0.0020 0.2345 0.7611 0.9344 1.1272 1.3012 1.4465 1.5674 1.7465 1.7858 1.9802 2.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3169 0.0975 0.0446 -0.0349 -0.0320 -0.0099 -0.0029 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3550 0.0000 0.0000 (205112 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.0621 -20.7531 -20.2337 -19.6026 -19.3423 -19.0882 -18.5653 -18.5582 -17.8810 -17.5598 -16.9618 -16.6378 -15.2711 -14.8127 -14.1916 -13.5142 -12.8409 -12.2816 -11.7818 -11.7426 -11.5302 -10.5771 -10.5054 -10.4123 -9.9346 -9.7969 -9.4525 -9.3923 -9.2766 -9.0691 -8.9258 -8.7203 -8.5014 -8.4174 -8.3865 -8.1848 -8.0937 -7.8889 -7.7561 -7.7079 -7.5230 -7.3882 -7.1800 -6.9140 -6.7636 -6.6190 -5.9491 -5.8351 -5.2458 -5.1608 -1.1648 -0.9092 -0.8240 -0.5056 -0.3803 0.0262 0.2709 0.7864 0.9016 1.1730 1.2592 1.4711 1.5312 1.7703 1.8366 2.0026 2.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3168 0.0808 0.0322 -0.0353 -0.0326 -0.0087 -0.0024 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3600 0.0000 0.0000 (205084 PWs) bands (ev): -48.6998 -48.6998 -48.6723 -48.6722 -21.0414 -20.7328 -20.2144 -19.5970 -19.3653 -19.1219 -18.5918 -18.5502 -17.9124 -17.5474 -16.9882 -16.6384 -15.2846 -14.8123 -14.2059 -13.5123 -12.8531 -12.2638 -11.7192 -11.6876 -11.5421 -10.5358 -10.4812 -10.4006 -9.8934 -9.7882 -9.4261 -9.3656 -9.2806 -9.0467 -8.9133 -8.7302 -8.4831 -8.4170 -8.3793 -8.2243 -8.1123 -7.9224 -7.7964 -7.6881 -7.5606 -7.4192 -7.2187 -6.9417 -6.7447 -6.6575 -5.9852 -5.8242 -5.2732 -5.1675 -1.1644 -0.8850 -0.7988 -0.4955 -0.3858 0.0544 0.3076 0.8119 0.8687 1.1964 1.2397 1.4763 1.5137 1.7938 1.8849 1.9769 2.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3164 0.0654 0.0208 -0.0354 -0.0329 -0.0076 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3650 0.0000 0.0000 (205072 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -21.0205 -20.7122 -20.1949 -19.5967 -19.3826 -19.1554 -18.6251 -18.5350 -17.9431 -17.5356 -17.0137 -16.6397 -15.2970 -14.8133 -14.2183 -13.5121 -12.8632 -12.2481 -11.6581 -11.6331 -11.5510 -10.4937 -10.4790 -10.3685 -9.8526 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-0.0000 -0.0000 -0.0000 k = 0.3750 0.0000 0.0000 (205068 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.9779 -20.6703 -20.1554 -19.6158 -19.3964 -19.2220 -18.6906 -18.5053 -18.0021 -17.5142 -17.0614 -16.6447 -15.3181 -14.8195 -14.2368 -13.5174 -12.8769 -12.2238 -11.5850 -11.5257 -11.5140 -10.5021 -10.4075 -10.2808 -9.7723 -9.7505 -9.3472 -9.3108 -9.2871 -8.9780 -8.8790 -8.7455 -8.4920 -8.4079 -8.3873 -8.2654 -8.1711 -8.0234 -7.9175 -7.6939 -7.6052 -7.5106 -7.3335 -7.0250 -6.7714 -6.6868 -6.0918 -5.7927 -5.3535 -5.1886 -1.1612 -0.8127 -0.7206 -0.5146 -0.3480 0.1391 0.4183 0.7702 0.8889 1.0763 1.3637 1.3728 1.5892 1.8345 1.9187 2.0049 2.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3127 0.0269 -0.0069 -0.0351 -0.0309 -0.0050 -0.0009 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3800 0.0000 0.0000 (205102 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.9561 -20.6489 -20.1354 -19.6348 -19.3935 -19.2549 -18.7227 -18.4911 -18.0299 -17.5052 -17.0831 -16.6483 -15.3268 -14.8249 -14.2429 -13.5229 -12.8804 -12.2156 -11.5851 -11.4729 -11.4554 -10.5179 -10.3636 -10.2342 -9.7346 -9.7329 -9.3266 -9.3209 -9.2617 -8.9547 -8.8685 -8.7462 -8.5268 -8.4209 -8.3689 -8.2553 -8.1915 -8.0566 -7.9576 -7.7286 -7.5863 -7.5406 -7.3713 -7.0528 -6.8089 -6.6673 -6.1266 -5.7829 -5.3794 -5.1961 -1.1594 -0.7894 -0.6936 -0.5289 -0.3253 0.1675 0.4551 0.7379 0.9147 1.0332 1.3233 1.4207 1.6175 1.8162 1.9292 2.0347 2.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3106 0.0168 -0.0139 -0.0347 -0.0295 -0.0043 -0.0007 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3850 0.0000 0.0000 (205084 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.9341 -20.6273 -20.1154 -19.6582 -19.3858 -19.2874 -18.7542 -18.4779 -18.0563 -17.4978 -17.1029 -16.6528 -15.3342 -14.8318 -14.2467 -13.5302 -12.8817 -12.2102 -11.5864 -11.4209 -11.3933 -10.5349 -10.3193 -10.1872 -9.7172 -9.6940 -9.3451 -9.2946 -9.2368 -8.9313 -8.8584 -8.7451 -8.5705 -8.4338 -8.3474 -8.2417 -8.2122 -8.0893 -7.9976 -7.7654 -7.5701 -7.5649 -7.4088 -7.0805 -6.8460 -6.6478 -6.1609 -5.7737 -5.4045 -5.2038 -1.1571 -0.7671 -0.6661 -0.5433 -0.3007 0.1960 0.4914 0.7061 0.9396 0.9913 1.2828 1.4685 1.6463 1.7871 1.9501 2.0596 2.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3080 0.0082 -0.0199 -0.0341 -0.0280 -0.0036 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3900 0.0000 0.0000 (205072 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.9118 -20.6054 -20.0953 -19.6846 -19.3750 -19.3196 -18.7852 -18.4659 -18.0808 -17.4924 -17.1205 -16.6580 -15.3404 -14.8404 -14.2485 -13.5393 -12.8809 -12.2075 -11.5860 -11.3698 -11.3303 -10.5524 -10.2746 -10.1401 -9.6985 -9.6556 -9.3657 -9.2683 -9.2123 -8.9082 -8.8489 -8.7423 -8.6191 -8.4466 -8.3248 -8.2331 -8.2271 -8.1204 -8.0372 -7.8028 -7.5993 -7.5424 -7.4460 -7.1082 -6.8828 -6.6285 -6.1946 -5.7653 -5.4288 -5.2117 -1.1544 -0.7465 -0.6383 -0.5563 -0.2749 0.2246 0.5262 0.6760 0.9419 0.9724 1.2424 1.5162 1.6754 1.7539 1.9748 2.0797 2.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3050 0.0010 -0.0247 -0.0334 -0.0263 -0.0031 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3950 0.0000 0.0000 (205078 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.8892 -20.5833 -20.0753 -19.7129 -19.3622 -19.3513 -18.8155 -18.4557 -18.1030 -17.4893 -17.1353 -16.6641 -15.3453 -14.8503 -14.2481 -13.5502 -12.8779 -12.2076 -11.5834 -11.3199 -11.2669 -10.5700 -10.2297 -10.0931 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4050 0.0000 0.0000 (205080 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.8432 -20.5384 -20.0354 -19.7728 -19.4130 -19.3335 -18.8735 -18.4434 -18.1378 -17.4919 -17.1555 -16.6787 -15.3512 -14.8743 -14.2414 -13.5765 -12.8663 -12.2159 -11.5711 -11.2247 -11.1398 -10.6037 -10.1395 -9.9996 -9.6356 -9.5448 -9.4378 -9.1905 -9.1419 -8.8477 -8.8206 -8.7771 -8.7235 -8.4919 -8.2954 -8.2584 -8.2290 -8.1557 -8.1528 -7.9150 -7.6841 -7.5549 -7.4727 -7.1913 -6.9908 -6.5734 -6.2901 -5.7477 -5.4932 -5.2365 -1.1435 -0.7107 -0.5693 -0.5524 -0.1931 0.3107 0.5543 0.6635 0.8178 1.0486 1.1220 1.6399 1.6652 1.7640 2.0526 2.1095 2.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2927 -0.0096 -0.0325 -0.0336 -0.0207 -0.0019 -0.0004 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4100 0.0000 0.0000 (205106 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.8198 -20.5156 -20.0158 -19.8035 -19.4429 -19.3189 -18.9008 -18.4428 -18.1489 -17.4980 -17.1603 -16.6872 -15.3523 -14.8880 -14.2354 -13.5916 -12.8580 -12.2237 -11.5616 -11.1803 -11.0762 -10.6188 -10.0946 -9.9533 -9.6129 -9.5111 -9.4623 -9.1656 -9.1191 -8.8387 -8.8316 -8.8053 -8.7135 -8.5106 -8.3154 -8.2624 -8.2273 -8.1896 -8.1407 -7.9522 -7.7111 -7.5901 -7.4491 -7.2188 -7.0258 -6.5576 -6.3185 -5.7460 -5.5104 -5.2452 -1.1389 -0.7126 -0.5592 -0.5230 -0.1648 0.3389 0.5279 0.6960 0.7760 1.0751 1.0823 1.6088 1.7064 1.7939 2.0618 2.1036 2.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2876 -0.0091 -0.0332 -0.0349 -0.0189 -0.0016 -0.0004 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4150 0.0000 0.0000 (205070 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.7961 -20.4925 -19.9966 -19.8346 -19.4718 -19.3048 -18.9264 -18.4465 -18.1550 -17.5073 -17.1615 -16.6965 -15.3522 -14.9027 -14.2278 -13.6079 -12.8481 -12.2337 -11.5500 -11.1389 -11.0126 -10.6317 -10.0500 -9.9072 -9.5893 -9.5009 -9.4649 -9.1418 -9.0962 -8.8864 -8.8361 -8.7873 -8.7014 -8.5317 -8.3348 -8.2866 -8.2251 -8.2064 -8.1234 -7.9892 -7.7374 -7.6245 -7.4257 -7.2463 -7.0602 -6.5448 -6.3434 -5.7472 -5.5244 -5.2541 -1.1339 -0.7205 -0.5428 -0.4933 -0.1360 0.3659 0.5000 0.7316 0.7344 1.0430 1.1016 1.5733 1.7511 1.8237 2.0382 2.1029 2.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2821 -0.0069 -0.0341 -0.0354 -0.0171 -0.0013 -0.0005 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4200 0.0000 0.0000 (205058 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.7722 -20.4692 -19.9780 -19.8657 -19.4997 -19.2918 -18.9501 -18.4548 -18.1562 -17.5196 -17.1595 -16.7065 -15.3509 -14.9183 -14.2187 -13.6252 -12.8368 -12.2456 -11.5366 -11.1013 -10.9491 -10.6415 -10.0060 -9.8615 -9.5652 -9.5246 -9.4345 -9.1196 -9.0736 -8.9406 -8.8374 -8.7702 -8.6870 -8.5551 -8.3531 -8.3113 -8.2590 -8.1847 -8.1054 -8.0259 -7.7628 -7.6579 -7.4027 -7.2736 -7.0936 -6.5370 -6.3629 -5.7521 -5.5348 -5.2631 -1.1284 -0.7322 -0.5221 -0.4631 -0.1069 0.3887 0.4754 0.6930 0.7681 1.0042 1.1277 1.5378 1.7940 1.8533 2.0084 2.0927 2.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2760 -0.0035 -0.0349 -0.0353 -0.0153 -0.0011 -0.0006 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4250 0.0000 0.0000 (205060 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.7479 -20.4457 -19.9603 -19.8969 -19.5262 -19.2807 -18.9710 -18.4673 -18.1526 -17.5346 -17.1547 -16.7172 -15.3484 -14.9345 -14.2082 -13.6434 -12.8243 -12.2592 -11.5216 -11.0689 -10.8856 -10.6469 -9.9632 -9.8162 -9.5516 -9.5407 -9.4014 -9.0995 -9.0537 -8.9910 -8.8419 -8.7558 -8.6700 -8.5810 -8.3699 -8.3347 -8.2910 -8.1639 -8.0871 -8.0625 -7.7873 -7.6898 -7.3807 -7.3004 -7.1258 -6.5370 -6.3741 -5.7607 -5.5413 -5.2724 -1.1224 -0.7461 -0.4986 -0.4326 -0.0774 0.3963 0.4659 0.6520 0.8045 0.9662 1.1533 1.5031 1.8316 1.8821 1.9824 2.0795 2.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2695 0.0009 -0.0354 -0.0347 -0.0136 -0.0011 -0.0007 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4300 0.0000 0.0000 (205056 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.7234 -20.4221 -19.9438 -19.9280 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4350 0.0000 0.0000 (205076 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.6987 -20.3982 -19.9590 -19.9291 -19.5736 -19.2678 -19.0012 -18.5021 -18.1340 -17.5707 -17.1379 -16.7408 -15.3399 -14.9687 -14.1838 -13.6817 -12.7961 -12.2905 -11.4874 -11.0243 -10.7589 -10.6395 -9.8855 -9.7270 -9.6013 -9.4917 -9.3365 -9.1162 -9.0643 -8.9875 -8.8592 -8.7397 -8.6396 -8.6288 -8.3972 -8.3763 -8.3475 -8.1349 -8.1292 -8.0497 -7.8340 -7.7457 -7.3631 -7.3338 -7.1820 -6.5639 -6.3683 -5.7884 -5.5434 -5.2914 -1.1089 -0.7772 -0.4472 -0.3706 -0.0174 0.3525 0.5062 0.5710 0.8603 0.9087 1.2001 1.4389 1.8497 1.9322 1.9856 2.0518 2.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2550 0.0120 -0.0351 -0.0321 -0.0106 -0.0014 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4400 0.0000 0.0000 (205088 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.6736 -20.3742 -19.9898 -19.9168 -19.5931 -19.2679 -19.0087 -18.5231 -18.1204 -17.5910 -17.1268 -16.7535 -15.3341 -14.9863 -14.1700 -13.7017 -12.7806 -12.3078 -11.4686 -11.0138 -10.6958 -10.6249 -9.8552 -9.6833 -9.6188 -9.4685 -9.3053 -9.1674 -9.0516 -8.9610 -8.8717 -8.7394 -8.6716 -8.6054 -8.4069 -8.3946 -8.3708 -8.1708 -8.1176 -8.0306 -7.8568 -7.7671 -7.3869 -7.3265 -7.2006 -6.5869 -6.3552 -5.8064 -5.5402 -5.3011 -1.1014 -0.7934 -0.4200 -0.3391 0.0131 0.3222 0.5310 0.5351 0.8394 0.9294 1.2182 1.4124 1.8255 1.9452 2.0197 2.0469 2.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2471 0.0185 -0.0343 -0.0304 -0.0093 -0.0017 -0.0004 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4450 0.0000 0.0000 (205082 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.6483 -20.3501 -20.0203 -19.9079 -19.6089 -19.2731 -19.0104 -18.5456 -18.1047 -17.6124 -17.1144 -16.7668 -15.3272 -15.0042 -14.1553 -13.7221 -12.7642 -12.3260 -11.4489 -11.0110 -10.6328 -10.6032 -9.8365 -9.6403 -9.6254 -9.4483 -9.2750 -9.2164 -9.0411 -8.9329 -8.8869 -8.7448 -8.7049 -8.5807 -8.4147 -8.4112 -8.3890 -8.2063 -8.1112 -8.0117 -7.8797 -7.7819 -7.4134 -7.3288 -7.2061 -6.6132 -6.3384 -5.8264 -5.5349 -5.3111 -1.0935 -0.8098 -0.3922 -0.3072 0.0438 0.2909 0.4914 0.5653 0.8046 0.9643 1.2287 1.3939 1.7940 1.9422 2.0566 2.0610 2.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2388 0.0256 -0.0332 -0.0284 -0.0080 -0.0021 -0.0006 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4500 0.0000 0.0000 (205084 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.6227 -20.3260 -20.0505 -19.9033 -19.6199 -19.2833 -19.0065 -18.5692 -18.0875 -17.6347 -17.1009 -16.7806 -15.3194 -15.0223 -14.1398 -13.7428 -12.7472 -12.3449 -11.4284 -11.0149 -10.5756 -10.5701 -9.8339 -9.6166 -9.5985 -9.4355 -9.2574 -9.2458 -9.0332 -8.9045 -8.9039 -8.7556 -8.7390 -8.5552 -8.4263 -8.4243 -8.3981 -8.2416 -8.1106 -7.9949 -7.9009 -7.7893 -7.4403 -7.3439 -7.1975 -6.6413 -6.3193 -5.8478 -5.5281 -5.3211 -1.0851 -0.8261 -0.3639 -0.2750 0.0748 0.2592 0.4521 0.5963 0.7680 1.0014 1.2270 1.3880 1.7597 1.9261 2.0782 2.1047 2.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2301 0.0332 -0.0318 -0.0263 -0.0069 -0.0025 -0.0007 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4550 0.0000 0.0000 (205050 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.5969 -20.3020 -20.0803 -19.9037 -19.6254 -19.2977 -18.9978 -18.5936 -18.0689 -17.6576 -17.0865 -16.7950 -15.3105 -15.0404 -14.1235 -13.7638 -12.7295 -12.3644 -11.4073 -11.0241 -10.5432 -10.5077 -9.8463 -9.5934 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-0.0000 -0.0000 -0.0000 -0.0000 k = 0.4650 0.0000 0.0000 (205068 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.5445 -20.2561 -20.1365 -19.9199 -19.6195 -19.3352 -18.9695 -18.6436 -18.0290 -17.7046 -17.0559 -16.8250 -15.2902 -15.0765 -14.0891 -13.8061 -12.6926 -12.4047 -11.3634 -11.0533 -10.4697 -10.3845 -9.8968 -9.5365 -9.5226 -9.4498 -9.2673 -9.1660 -9.0313 -8.9709 -8.8388 -8.8148 -8.8134 -8.4804 -8.4632 -8.4582 -8.3784 -8.3434 -8.1396 -8.0199 -7.8911 -7.7721 -7.5217 -7.4229 -7.1335 -6.7302 -6.2550 -5.9173 -5.5018 -5.3521 -1.0570 -0.8741 -0.2768 -0.1768 0.1639 0.1684 0.3380 0.6574 0.6923 1.1151 1.1597 1.4340 1.6515 1.8495 2.1680 2.2399 2.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2021 0.0589 -0.0264 -0.0197 -0.0044 -0.0042 -0.0016 -0.0002 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4700 0.0000 0.0000 (205066 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.5179 -20.2376 -20.1596 -19.9347 -19.6092 -19.3567 -18.9516 -18.6690 -18.0079 -17.7284 -17.0398 -16.8405 -15.2788 -15.0944 -14.0710 -13.8274 -12.6734 -12.4254 -11.3409 -11.0715 -10.4303 -10.3243 -9.9276 -9.5798 -9.4818 -9.4177 -9.2448 -9.1428 -9.0407 -8.9969 -8.8676 -8.8401 -8.7825 -8.4744 -8.4726 -8.4511 -8.3755 -8.3613 -8.1564 -8.0476 -7.8684 -7.7570 -7.5488 -7.4521 -7.1077 -6.7603 -6.2322 -5.9415 -5.4919 -5.3627 -1.0467 -0.8896 -0.2472 -0.1438 0.1325 0.1981 0.3028 0.6212 0.7247 1.1282 1.1532 1.4584 1.6153 1.8206 2.2006 2.2849 2.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1922 0.0682 -0.0244 -0.0175 -0.0051 -0.0036 -0.0019 -0.0002 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4750 0.0000 0.0000 (205026 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.4910 -20.2324 -20.1692 -19.9527 -19.5953 -19.3792 -18.9321 -18.6944 -17.9863 -17.7524 -17.0235 -16.8565 -15.2666 -15.1121 -14.0525 -13.8487 -12.6538 -12.4462 -11.3181 -11.0913 -10.3901 -10.2660 -9.9589 -9.6326 -9.4395 -9.3802 -9.2191 -9.1222 -9.0567 -9.0243 -8.8924 -8.8666 -8.7511 -8.4810 -8.4806 -8.4430 -8.3915 -8.3445 -8.1753 -8.0769 -7.8437 -7.7390 -7.5760 -7.4815 -7.0809 -6.7905 -6.2090 -5.9658 -5.4816 -5.3734 -1.0359 -0.9048 -0.2174 -0.1108 0.1016 0.2201 0.2760 0.5850 0.7576 1.0953 1.1913 1.4829 1.5806 1.7911 2.2337 2.3295 2.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1821 0.0779 -0.0224 -0.0155 -0.0060 -0.0032 -0.0023 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4800 0.0000 0.0000 (205050 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.4640 -20.2475 -20.1581 -19.9730 -19.5786 -19.4024 -18.9112 -18.7198 -17.9641 -17.7765 -17.0069 -16.8726 -15.2537 -15.1296 -14.0334 -13.8700 -12.6338 -12.4672 -11.2950 -11.1121 -10.3496 -10.2119 -9.9879 -9.6886 -9.3967 -9.3420 -9.1923 -9.1059 -9.0793 -9.0518 -8.9126 -8.8930 -8.7195 -8.4878 -8.4871 -8.4614 -8.3803 -8.3243 -8.1958 -8.1069 -7.8180 -7.7187 -7.6031 -7.5106 -7.0535 -6.8206 -6.1854 -5.9904 -5.4711 -5.3841 -1.0247 -0.9197 -0.1874 -0.0785 0.0719 0.2097 0.2823 0.5492 0.7907 1.0617 1.2295 1.5004 1.5538 1.7611 2.2672 2.3730 2.5002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1717 0.0879 -0.0204 -0.0137 -0.0070 -0.0034 -0.0022 -0.0004 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4850 0.0000 0.0000 (205006 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.4367 -20.2718 -20.1376 -19.9949 -19.5598 -19.4258 -18.8893 -18.7450 -17.9416 -17.8005 -16.9901 -16.8891 -15.2401 -15.1467 -14.0140 -13.8911 -12.6136 -12.4883 -11.2718 -11.1339 -10.3092 -10.1686 -10.0075 -9.7459 -9.3537 -9.3041 -9.1671 -9.1061 -9.1029 -9.0715 -8.9286 -8.9176 -8.6876 -8.4978 -8.4921 -8.4863 -8.3582 -8.3018 -8.2174 -8.1368 -7.7917 -7.6965 -7.6302 -7.5394 -7.0255 -6.8506 -6.1616 -6.0150 -5.4604 -5.3950 -1.0130 -0.9342 -0.1573 -0.0490 0.0453 0.1786 0.3102 0.5137 0.8241 1.0278 1.2676 1.4873 1.5582 1.7309 2.3009 2.4135 2.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1613 0.0980 -0.0184 -0.0121 -0.0080 -0.0040 -0.0019 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4900 0.0000 0.0000 (205018 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.4092 -20.2985 -20.1144 -20.0180 -19.5394 -19.4493 -18.8665 -18.7700 -17.9187 -17.8244 -16.9732 -16.9057 -15.2259 -15.1634 -13.9942 -13.9122 -12.5931 -12.5094 -11.2485 -11.1562 -10.2694 -10.1514 -10.0022 -9.8037 -9.3111 -9.2671 -9.1583 -9.1257 -9.1215 -9.0726 -8.9411 -8.9381 -8.6554 -8.5258 -8.4956 -8.4941 -8.3342 -8.2775 -8.2397 -8.1666 -7.7651 -7.6729 -7.6573 -7.5676 -6.9971 -6.8804 -6.1375 -6.0396 -5.4496 -5.4059 -1.0009 -0.9483 -0.1273 -0.0318 0.0315 0.1443 0.3421 0.4785 0.8577 0.9937 1.3056 1.4547 1.5826 1.7006 2.3345 2.4394 2.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1507 0.1084 -0.0165 -0.0113 -0.0085 -0.0048 -0.0015 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4950 0.0000 0.0000 (205030 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.3816 -20.3261 -20.0904 -20.0418 -19.5179 -19.4727 -18.8431 -18.7948 -17.8954 -17.8483 -16.9563 -16.9225 -15.2110 -15.1798 -13.9741 -13.9330 -12.5724 -12.5305 -11.2252 -11.1790 -10.2309 -10.1653 -9.9668 -9.8610 -9.2696 -9.2328 -9.1848 -9.1570 -9.1053 -9.0751 -8.9510 -8.9502 -8.6230 -8.5579 -8.4976 -8.4969 -8.3101 -8.2627 -8.2515 -8.1957 -7.7383 -7.6843 -7.6480 -7.5952 -6.9684 -6.9100 -6.1132 -6.0643 -5.4387 -5.4168 -0.9884 -0.9621 -0.0975 -0.0430 0.0466 0.1098 0.3753 0.4437 0.8915 0.9595 1.3435 1.4184 1.6109 1.6703 2.3677 2.4279 2.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1401 0.1189 -0.0148 -0.0118 -0.0079 -0.0058 -0.0012 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.5000 0.0000 0.0000 (205010 PWs) bands (ev): -48.6998 -48.6998 -48.6722 -48.6722 -20.3538 -20.3538 -20.0660 -20.0660 -19.4956 -19.4955 -18.8192 -18.8191 -17.8720 -17.8720 -16.9394 -16.9393 -15.1957 -15.1956 -13.9537 -13.9536 -12.5516 -12.5515 -11.2020 -11.2020 -10.1951 -10.1950 -9.9166 -9.9165 -9.2318 -9.2317 -9.1885 -9.1884 -9.0867 -9.0866 -8.9545 -8.9544 -8.5905 -8.5904 -8.4982 -8.4979 -8.2862 -8.2862 -8.2242 -8.2241 -7.7114 -7.7114 -7.6221 -7.6220 -6.9394 -6.9392 -6.0888 -6.0888 -5.4278 -5.4277 -0.9755 -0.9754 -0.0687 -0.0686 0.0764 0.0764 0.4093 0.4093 0.9255 0.9255 1.3811 1.3812 1.6404 1.6404 2.3997 2.3997 2.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1295 0.1295 -0.0132 -0.0132 -0.0068 -0.0068 -0.0010 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is -1.3161 ev Writing output data file agnr.save/ init_run : 3.44s CPU 3.64s WALL ( 1 calls) electrons : 3934.34s CPU 3986.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.95s CPU 1.75s WALL ( 101 calls) wfcinit:wfcr : 195.45s CPU 198.60s WALL ( 101 calls) potinit : 0.16s CPU 0.30s WALL ( 1 calls) hinit0 : 2.66s CPU 2.70s WALL ( 1 calls) Called by electrons: c_bands : 3934.32s CPU 3986.68s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 1 calls) v_h : 0.02s CPU 0.02s WALL ( 1 calls) v_xc : 0.10s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 1.84s CPU 2.30s WALL ( 101 calls) cegterg : 3724.65s CPU 3766.82s WALL ( 359 calls) Called by sum_band: Called by *egterg: h_psi : 3084.22s CPU 3112.31s WALL ( 6654 calls) g_psi : 12.43s CPU 12.47s WALL ( 6194 calls) cdiaghg : 71.30s CPU 75.57s WALL ( 6295 calls) cegterg:over : 300.96s CPU 303.43s WALL ( 6194 calls) cegterg:upda : 284.69s CPU 292.92s WALL ( 6194 calls) cegterg:last : 120.11s CPU 120.61s WALL ( 891 calls) cdiaghg:chol : 8.98s CPU 9.44s WALL ( 6295 calls) cdiaghg:inve : 3.75s CPU 4.15s WALL ( 6295 calls) cdiaghg:para : 11.82s CPU 13.12s WALL ( 12590 calls) Called by h_psi: h_psi:pot : 3065.38s CPU 3089.90s WALL ( 6654 calls) h_psi:calbec : 225.50s CPU 227.22s WALL ( 6654 calls) vloc_psi : 2591.31s CPU 2612.92s WALL ( 6654 calls) add_vuspsi : 248.49s CPU 249.69s WALL ( 6654 calls) General routines calbec : 225.47s CPU 227.14s WALL ( 6654 calls) fft : 0.06s CPU 0.08s WALL ( 4 calls) fftw : 2132.07s CPU 2150.84s WALL ( 355096 calls) davcio : 0.09s CPU 6.74s WALL ( 202 calls) Parallel routines fft_scatt_xy : 506.49s CPU 509.02s WALL ( 355100 calls) fft_scatt_yz : 357.57s CPU 368.24s WALL ( 355100 calls) PWSCF : 1h 5m CPU 1h 7m WALL This run was terminated on: 23:32:41 17Jul2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=