mirror of https://gitlab.com/QEF/q-e.git
1607 lines
99 KiB
Plaintext
1607 lines
99 KiB
Plaintext
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=--------------------------------------------------------------------------------=
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::: ::: :::::::: ::: :::
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:+: :+: :+: :+: :+: :+:
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+:+ +:+ +:+ +:+ +:+
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+#++:++ +#+ +#+ +:+ +#+
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+#+ +#+ +#+ +#+ +#+#+ +#+
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#+# #+# #+# #+# #+#+# #+#+#
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### ### ######## ### ###
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Koopmans functional implementation based on DFPT; please cite this program as
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N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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If you use the non-collinear mode (with/without spin-orbit coupling) please cite
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A. Marrazzo and N. Colonna, arXiv:2402.14575 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.3.1 starts on 5Jun2024 at 10:54:35
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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240177 MiB available memory on the printing compute node when the environment starts
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KCW INPUT SUMMARY
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============================================
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CONTROL
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# title = KI H2O
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# out_dir =/home/colonna_n/CO
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# prefix = cri3
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# calculation = ham
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# kcw_iverbosity = 1
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# kcw_at_ks = F
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# MP grid = 2 2 2
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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# io_sp = F
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# io_real_space = F
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WANNIER
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# seedname = wann
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# num_wann_occ = 38
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# num_wann_emp = 4
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# have_empty = T
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# has_disentangle = F
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# l_unique_manifold = F
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HAM
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# qp_symm = F
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# kipz_corr = F
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# MP grid = 2 2 2
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# do_bands = T
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# use_ws_distance = T
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# write_hr = T
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# l_alpha_corr = F
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# on_site_only = T
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============================================
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INFO: Reading pwscf data
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Reading xml data from directory:
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/home/colonna_n/CODES/q-e-kcw-soc/tempdir/cri3.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 269 269 73 7767 7767 1130
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Max 270 270 74 7768 7768 1134
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Sum 2159 2159 591 62139 62139 9063
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Using Slab Decomposition
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Check: negative core charge= -0.000182
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Reading collected, re-writing distributed wavefunctions
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INFO: total number of primitive cell 8
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READING SCREENING PARAMETERS
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INFO: alphas read from:file_alpharef.txt
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iwann = 1 alpha = 0.12200000
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iwann = 2 alpha = 0.12200000
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iwann = 3 alpha = 0.12200000
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iwann = 4 alpha = 0.12200000
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iwann = 5 alpha = 0.12200000
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iwann = 6 alpha = 0.12200000
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iwann = 7 alpha = 0.12200000
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iwann = 8 alpha = 0.12200000
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iwann = 9 alpha = 0.12200000
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iwann = 10 alpha = 0.12200000
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iwann = 11 alpha = 0.12200000
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iwann = 12 alpha = 0.12200000
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iwann = 13 alpha = 0.12200000
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iwann = 14 alpha = 0.12200000
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iwann = 15 alpha = 0.12200000
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iwann = 16 alpha = 0.12200000
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iwann = 17 alpha = 0.12200000
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iwann = 18 alpha = 0.12200000
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iwann = 19 alpha = 0.12200000
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iwann = 20 alpha = 0.12200000
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iwann = 21 alpha = 0.12200000
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iwann = 22 alpha = 0.12200000
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iwann = 23 alpha = 0.12200000
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iwann = 24 alpha = 0.12200000
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iwann = 25 alpha = 0.12200000
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iwann = 26 alpha = 0.12200000
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iwann = 27 alpha = 0.12200000
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iwann = 28 alpha = 0.12200000
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iwann = 29 alpha = 0.12200000
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iwann = 30 alpha = 0.12200000
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iwann = 31 alpha = 0.12200000
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iwann = 32 alpha = 0.12200000
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iwann = 33 alpha = 0.12200000
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iwann = 34 alpha = 0.12200000
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iwann = 35 alpha = 0.12200000
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iwann = 36 alpha = 0.12200000
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iwann = 37 alpha = 0.12200000
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iwann = 38 alpha = 0.12200000
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iwann = 39 alpha = 0.12200000
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iwann = 40 alpha = 0.12200000
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iwann = 41 alpha = 0.12200000
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iwann = 42 alpha = 0.12200000
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INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
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KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
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WANN -70.5805 -70.5735 -42.1325 -42.1252 -42.1083 -42.1083 -42.0986 -42.0986
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WANN -8.4968 -7.5139 -7.3347 -7.3347 -7.2545 -7.2545 -0.0625 -0.0311
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WANN 0.8887 0.8887 1.0135 1.0135 1.2570 1.9221 1.9221 1.9667
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WANN 2.3166 2.3166 2.6570 3.5613 3.5613 3.9125 4.0870 4.0870
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WANN 4.1441 4.3696 4.3696 4.4037 4.6552 4.6552 6.1169 6.1169
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WANN 6.4256 6.4256
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PWSCF -70.5808 -70.5738 -42.1328 -42.1255 -42.1086 -42.1086 -42.0989 -42.0989
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PWSCF -8.4968 -7.5138 -7.3347 -7.3347 -7.2545 -7.2545 -0.0625 -0.0311
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PWSCF 0.8887 0.8887 1.0134 1.0134 1.2570 1.9220 1.9220 1.9667
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PWSCF 2.3165 2.3165 2.6570 3.5612 3.5612 3.9123 4.0869 4.0869
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PWSCF 4.1440 4.3695 4.3695 4.4037 4.6551 4.6551 6.1168 6.1168
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PWSCF 6.4255 6.4255
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KS Hamiltonian calculation at k= 0.0000 -0.6475 0.1944 ... DONE
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WANN -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
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WANN -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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WANN 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
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WANN 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
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WANN 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
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WANN 6.2282 6.3200
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PWSCF -70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
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PWSCF -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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PWSCF 0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
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PWSCF 2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
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PWSCF 3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
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PWSCF 6.2281 6.3199
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KS Hamiltonian calculation at k= -0.5607 0.3237 0.1944 ... DONE
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WANN -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
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WANN -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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WANN 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
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WANN 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
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WANN 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
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WANN 6.2282 6.3200
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PWSCF -70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
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PWSCF -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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PWSCF 0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
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PWSCF 2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
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PWSCF 3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
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PWSCF 6.2281 6.3199
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KS Hamiltonian calculation at k= -0.5607 -0.3237 0.3888 ... DONE
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WANN -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
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WANN -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
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WANN 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
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WANN 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
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WANN 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
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WANN 6.2161 6.2998
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PWSCF -70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
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PWSCF -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
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PWSCF 0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
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PWSCF 2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
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PWSCF 3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
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PWSCF 6.2160 6.2997
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KS Hamiltonian calculation at k= 0.5607 0.3237 0.1944 ... DONE
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WANN -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
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WANN -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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WANN 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
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WANN 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
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WANN 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
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WANN 6.2282 6.3200
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PWSCF -70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
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PWSCF -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
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PWSCF 0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
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PWSCF 2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
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PWSCF 3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
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PWSCF 6.2281 6.3199
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KS Hamiltonian calculation at k= 0.5607 -0.3237 0.3888 ... DONE
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WANN -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
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WANN -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
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WANN 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
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WANN 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
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WANN 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
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WANN 6.2161 6.2998
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PWSCF -70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
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PWSCF -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
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PWSCF 0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
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PWSCF 2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
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PWSCF 3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
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PWSCF 6.2160 6.2997
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KS Hamiltonian calculation at k= 0.0000 0.6475 0.3888 ... DONE
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WANN -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
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WANN -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
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WANN 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
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WANN 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
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WANN 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
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WANN 6.2161 6.2998
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PWSCF -70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
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PWSCF -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
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PWSCF 0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
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PWSCF 2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
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PWSCF 3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
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PWSCF 6.2160 6.2997
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KS Hamiltonian calculation at k= 0.0000 0.0000 0.5832 ... DONE
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WANN -70.5789 -70.5758 -42.1326 -42.1122 -42.1122 -42.1056 -42.1056 -42.1023
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WANN -8.3113 -7.7770 -7.3529 -7.3529 -7.2386 -7.2386 -0.1596 0.8907
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WANN 1.0776 1.0776 1.0797 1.0797 1.4118 1.8261 1.8261 1.9203
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WANN 2.3056 2.3056 2.4316 3.0188 3.3837 3.3837 3.8368 4.0827
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WANN 4.0827 4.2459 4.2459 4.4332 4.6288 4.6288 5.8653 5.8653
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WANN 6.4521 6.4521
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PWSCF -70.5792 -70.5761 -42.1329 -42.1125 -42.1125 -42.1059 -42.1059 -42.1026
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PWSCF -8.3113 -7.7770 -7.3529 -7.3529 -7.2386 -7.2386 -0.1597 0.8907
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PWSCF 1.0775 1.0775 1.0797 1.0797 1.4118 1.8260 1.8260 1.9202
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PWSCF 2.3055 2.3055 2.4316 3.0188 3.3836 3.3836 3.8366 4.0826
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PWSCF 4.0826 4.2458 4.2458 4.4331 4.6287 4.6287 5.8651 5.8651
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PWSCF 6.4520 6.4520
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INFO: Coulomb q+G=0 treatment:
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INFO: Divergence none
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INFO: q-grid dimension 2 2 2
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INFO: cell volume 1819.528131144983
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INFO: Gamma Extrapolation F
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INFO: extrapolation q->0 term not estimated
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INFO: Bare Coulomb q+G=0 0.00000E+00
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INFO: READING Wannier-orbital Densities ...
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==============================================================================
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iq = 1
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 2
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The Wannier density at q = 0.0000000 -0.6474914 0.1944075 [Cart ]
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The Wannier density at q = -0.0000000 -0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 3
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The Wannier density at q = -0.5607440 0.3237457 0.1944075 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 -0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 4
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The Wannier density at q = -0.5607440 -0.3237457 0.3888149 [Cart ]
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The Wannier density at q = -0.0000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 5
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The Wannier density at q = 0.5607440 0.3237457 0.1944075 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 -0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 6
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The Wannier density at q = 0.5607440 -0.3237457 0.3888149 [Cart ]
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The Wannier density at q = 0.5000000 -0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 7
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The Wannier density at q = 0.0000000 0.6474914 0.3888149 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 -0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 8
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The Wannier density at q = 0.0000000 0.0000000 0.5832224 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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INFO: total number of wannier to compute 42 from 1 to 42
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: Skipping off-diag: only R=0 and i=j
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INFO: KC SCALAR TERM CALCULATION ... START
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INFO: KC SCALAR TERM CALCULATION ... END
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k = 0.0000 0.0000 0.0000 band energies (ev):
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KS -70.5805 -70.5735 -42.1325 -42.1252 -42.1083 -42.1083 -42.0986 -42.0986
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KS -8.4968 -7.5139 -7.3347 -7.3347 -7.2545 -7.2545 -0.0625 -0.0311
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KS 0.8887 0.8887 1.0135 1.0135 1.2570 1.9221 1.9221 1.9667
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KS 2.3166 2.3166 2.6570 3.5613 3.5613 3.9125 4.0870 4.0870
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KS 4.1441 4.3696 4.3696 4.4037 4.6552 4.6552 6.1169 6.1169
|
|
KS 6.4256 6.4256
|
|
KI -71.9861 -71.9792 -43.4982 -43.4909 -43.4733 -43.4733 -43.4636 -43.4636
|
|
KI -8.9924 -8.0095 -7.8303 -7.8303 -7.7501 -7.7501 -0.4340 -0.4230
|
|
KI 0.4914 0.4915 0.5793 0.5793 0.8976 1.5359 1.5476 1.5477
|
|
KI 1.9388 1.9388 2.2884 2.9766 2.9768 3.1426 3.4499 3.4775
|
|
KI 3.4776 3.8518 3.8518 4.0373 4.2025 4.2026 6.4591 6.4591
|
|
KI 6.7677 6.7677
|
|
|
|
k = 0.0000-0.6475 0.1944 band energies (ev):
|
|
|
|
KS -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
|
|
KS -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
KS 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
|
|
KS 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
|
|
KS 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
|
|
KS 6.2282 6.3200
|
|
KI -71.9831 -71.9795 -43.4905 -43.4892 -43.4773 -43.4725 -43.4690 -43.4548
|
|
KI -8.5658 -8.3379 -7.8980 -7.8742 -7.8235 -7.8211 -0.5116 0.0828
|
|
KI 0.2447 0.7508 0.7606 1.0405 1.1611 1.3283 1.6062 1.6482
|
|
KI 1.7619 2.0553 2.7416 2.7950 2.8615 2.9637 3.0960 3.3085
|
|
KI 3.4349 3.5159 3.7591 3.8114 4.1116 4.3097 6.3430 6.4764
|
|
KI 6.5703 6.6621
|
|
|
|
k =-0.5607 0.3237 0.1944 band energies (ev):
|
|
|
|
KS -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
|
|
KS -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
KS 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
|
|
KS 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
|
|
KS 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
|
|
KS 6.2282 6.3200
|
|
KI -71.9831 -71.9795 -43.4905 -43.4892 -43.4773 -43.4725 -43.4690 -43.4548
|
|
KI -8.5658 -8.3379 -7.8980 -7.8742 -7.8235 -7.8211 -0.5119 0.0828
|
|
KI 0.2447 0.7511 0.7606 1.0404 1.1611 1.3285 1.6062 1.6482
|
|
KI 1.7619 2.0554 2.7416 2.7950 2.8616 2.9635 3.0953 3.3085
|
|
KI 3.4353 3.5159 3.7588 3.8119 4.1116 4.3096 6.3430 6.4764
|
|
KI 6.5703 6.6621
|
|
|
|
k =-0.5607-0.3237 0.3888 band energies (ev):
|
|
|
|
KS -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
|
|
KS -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
|
|
KS 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
|
|
KS 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
|
|
KS 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
|
|
KS 6.2161 6.2998
|
|
KI -71.9884 -71.9859 -43.4995 -43.4915 -43.4849 -43.4794 -43.4783 -43.4579
|
|
KI -8.4937 -8.2751 -7.9779 -7.9691 -7.8993 -7.7419 -0.4058 0.1728
|
|
KI 0.5463 0.6774 0.7366 1.0840 1.2279 1.4206 1.6230 1.7184
|
|
KI 1.8948 1.9927 2.0306 2.6288 2.6963 2.8705 3.0956 3.2807
|
|
KI 3.3711 3.6402 3.7168 3.8998 4.0266 4.1849 6.2164 6.3660
|
|
KI 6.5583 6.6419
|
|
|
|
k = 0.5607 0.3237 0.1944 band energies (ev):
|
|
|
|
KS -70.5775 -70.5739 -42.1248 -42.1235 -42.1123 -42.1075 -42.1039 -42.0898
|
|
KS -8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
KS 0.6087 1.1535 1.1666 1.4844 1.5478 1.7763 1.9979 2.0645
|
|
KS 2.1469 2.5212 3.1240 3.2236 3.2903 3.5040 3.7138 3.8405
|
|
KS 3.9509 4.1117 4.3928 4.4520 4.6085 4.8626 6.0009 6.1342
|
|
KS 6.2282 6.3200
|
|
KI -71.9831 -71.9795 -43.4905 -43.4892 -43.4773 -43.4725 -43.4690 -43.4548
|
|
KI -8.5658 -8.3379 -7.8980 -7.8742 -7.8235 -7.8211 -0.5116 0.0828
|
|
KI 0.2447 0.7511 0.7606 1.0402 1.1610 1.3282 1.6062 1.6482
|
|
KI 1.7619 2.0555 2.7416 2.7949 2.8616 2.9633 3.0961 3.3085
|
|
KI 3.4352 3.5158 3.7593 3.8115 4.1115 4.3095 6.3430 6.4763
|
|
KI 6.5703 6.6621
|
|
|
|
k = 0.5607-0.3237 0.3888 band energies (ev):
|
|
|
|
KS -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
|
|
KS -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
|
|
KS 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
|
|
KS 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
|
|
KS 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
|
|
KS 6.2161 6.2998
|
|
KI -71.9884 -71.9859 -43.4995 -43.4915 -43.4849 -43.4794 -43.4783 -43.4579
|
|
KI -8.4937 -8.2751 -7.9779 -7.9691 -7.8993 -7.7419 -0.4060 0.1728
|
|
KI 0.5465 0.6774 0.7366 1.0841 1.2279 1.4210 1.6231 1.7185
|
|
KI 1.8948 1.9927 2.0307 2.6290 2.6963 2.8705 3.0949 3.2807
|
|
KI 3.3712 3.6404 3.7163 3.9002 4.0267 4.1849 6.2164 6.3660
|
|
KI 6.5583 6.6419
|
|
|
|
k = 0.0000 0.6475 0.3888 band energies (ev):
|
|
|
|
KS -70.5827 -70.5803 -42.1338 -42.1258 -42.1199 -42.1143 -42.1133 -42.0929
|
|
KS -7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0215 0.5579
|
|
KS 0.9533 1.0442 1.1175 1.4747 1.6592 1.9230 2.0318 2.1460
|
|
KS 2.2685 2.3680 2.5296 3.0605 3.0753 3.3712 3.6507 3.8544
|
|
KS 3.9560 4.1694 4.3842 4.5093 4.5290 4.7680 5.8743 6.0239
|
|
KS 6.2161 6.2998
|
|
KI -71.9884 -71.9859 -43.4995 -43.4915 -43.4849 -43.4793 -43.4783 -43.4579
|
|
KI -8.4937 -8.2751 -7.9779 -7.9691 -7.8993 -7.7419 -0.4058 0.1728
|
|
KI 0.5465 0.6774 0.7366 1.0841 1.2277 1.4207 1.6230 1.7184
|
|
KI 1.8948 1.9927 2.0307 2.6289 2.6963 2.8704 3.0955 3.2807
|
|
KI 3.3712 3.6404 3.7167 3.9003 4.0264 4.1845 6.2164 6.3660
|
|
KI 6.5583 6.6419
|
|
|
|
k = 0.0000 0.0000 0.5832 band energies (ev):
|
|
|
|
KS -70.5789 -70.5758 -42.1326 -42.1122 -42.1122 -42.1056 -42.1056 -42.1023
|
|
KS -8.3113 -7.7770 -7.3529 -7.3529 -7.2386 -7.2386 -0.1596 0.8907
|
|
KS 1.0776 1.0776 1.0797 1.0797 1.4118 1.8261 1.8261 1.9203
|
|
KS 2.3056 2.3056 2.4316 3.0188 3.3837 3.3837 3.8368 4.0827
|
|
KS 4.0827 4.2459 4.2459 4.4332 4.6288 4.6288 5.8653 5.8653
|
|
KS 6.4521 6.4521
|
|
KI -71.9845 -71.9814 -43.4983 -43.4772 -43.4772 -43.4706 -43.4706 -43.4680
|
|
KI -8.8069 -8.2726 -7.8486 -7.8486 -7.7342 -7.7342 -0.5311 0.4872
|
|
KI 0.6498 0.6499 0.6736 0.6737 1.0407 1.4473 1.4474 1.4812
|
|
KI 1.9038 1.9038 2.0725 2.6425 2.8696 2.8696 3.0673 3.5496
|
|
KI 3.5498 3.6686 3.6687 3.7706 4.1194 4.1195 6.2074 6.2074
|
|
KI 6.7943 6.7943
|
|
|
|
KS highest occupied, lowest unoccupied level (ev): 4.8626 5.8653
|
|
KI[2nd] highest occupied, lowest unoccupied level (ev): 4.3097 6.2074
|
|
|
|
====================================
|
|
STARTING BAND STRUCTURE INTERPOLATION
|
|
====================================
|
|
|
|
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
|
|
|
|
-71.9861 -71.9792 -43.4982 -43.4909 -43.4733 -43.4733 -43.4636 -43.4636
|
|
-8.9924 -8.0095 -7.8303 -7.8303 -7.7501 -7.7501 -0.4340 -0.4230
|
|
0.4914 0.4915 0.5793 0.5793 0.8976 1.5359 1.5476 1.5477
|
|
1.9388 1.9388 2.2884 2.9766 2.9768 3.1426 3.4499 3.4775
|
|
3.4776 3.8518 3.8518 4.0373 4.2025 4.2026 6.4591 6.4591
|
|
6.7677 6.7677
|
|
|
|
KC interpolated eigenvalues at k= 0.0167 0.0167 0.0167
|
|
|
|
-71.9861 -71.9792 -43.4982 -43.4908 -43.4733 -43.4733 -43.4636 -43.4636
|
|
-8.9920 -8.0101 -7.8304 -7.8304 -7.7500 -7.7500 -0.4345 -0.4213
|
|
0.4908 0.4908 0.5807 0.5808 0.8984 1.5353 1.5470 1.5470
|
|
1.9386 1.9386 2.2890 2.9767 2.9768 3.1424 3.4488 3.4775
|
|
3.4777 3.8512 3.8512 4.0353 4.2024 4.2024 6.4579 6.4579
|
|
6.7683 6.7683
|
|
|
|
KC interpolated eigenvalues at k= 0.0333 0.0333 0.0333
|
|
|
|
-71.9861 -71.9792 -43.4982 -43.4907 -43.4733 -43.4733 -43.4637 -43.4637
|
|
-8.9909 -8.0118 -7.8306 -7.8306 -7.7499 -7.7499 -0.4361 -0.4166
|
|
0.4891 0.4891 0.5850 0.5850 0.9009 1.5335 1.5451 1.5451
|
|
1.9382 1.9382 2.2910 2.9769 2.9770 3.1418 3.4457 3.4778
|
|
3.4780 3.8495 3.8495 4.0295 4.2020 4.2020 6.4545 6.4545
|
|
6.7698 6.7699
|
|
|
|
KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
|
|
|
|
-71.9861 -71.9792 -43.4982 -43.4903 -43.4733 -43.4732 -43.4639 -43.4639
|
|
-8.9891 -8.0147 -7.8309 -7.8309 -7.7496 -7.7496 -0.4383 -0.4088
|
|
0.4867 0.4867 0.5917 0.5917 0.9049 1.5307 1.5419 1.5419
|
|
1.9375 1.9375 2.2941 2.9771 2.9772 3.1407 3.4402 3.4782
|
|
3.4784 3.8466 3.8467 4.0199 4.2013 4.2014 6.4489 6.4489
|
|
6.7723 6.7724
|
|
|
|
KC interpolated eigenvalues at k= 0.0667 0.0667 0.0667
|
|
|
|
-71.9861 -71.9793 -43.4982 -43.4899 -43.4732 -43.4732 -43.4642 -43.4642
|
|
-8.9865 -8.0187 -7.8313 -7.8313 -7.7492 -7.7492 -0.4413 -0.3981
|
|
0.4840 0.4841 0.6002 0.6003 0.9103 1.5268 1.5375 1.5375
|
|
1.9365 1.9365 2.2985 2.9774 2.9775 3.1393 3.4322 3.4788
|
|
3.4789 3.8428 3.8428 4.0069 4.2004 4.2004 6.4414 6.4415
|
|
6.7756 6.7756
|
|
|
|
KC interpolated eigenvalues at k= 0.0833 0.0833 0.0833
|
|
|
|
-71.9860 -71.9793 -43.4982 -43.4894 -43.4732 -43.4731 -43.4645 -43.4645
|
|
-8.9833 -8.0238 -7.8318 -7.8318 -7.7488 -7.7488 -0.4449 -0.3844
|
|
0.4815 0.4815 0.6103 0.6103 0.9171 1.5219 1.5320 1.5320
|
|
1.9353 1.9353 2.3038 2.9775 2.9777 3.1375 3.4214 3.4795
|
|
3.4797 3.8379 3.8380 3.9911 4.1991 4.1991 6.4323 6.4323
|
|
6.7793 6.7794
|
|
|
|
KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
|
|
|
|
-71.9860 -71.9793 -43.4982 -43.4887 -43.4731 -43.4731 -43.4649 -43.4648
|
|
-8.9793 -8.0300 -7.8324 -7.8324 -7.7482 -7.7482 -0.4491 -0.3677
|
|
0.4793 0.4793 0.6214 0.6215 0.9250 1.5164 1.5255 1.5255
|
|
1.9340 1.9340 2.3101 2.9776 2.9777 3.1354 3.4075 3.4805
|
|
3.4807 3.8322 3.8322 3.9729 4.1975 4.1975 6.4218 6.4219
|
|
6.7834 6.7835
|
|
|
|
KC interpolated eigenvalues at k= 0.1167 0.1167 0.1167
|
|
|
|
-71.9860 -71.9794 -43.4982 -43.4879 -43.4730 -43.4730 -43.4653 -43.4653
|
|
-8.9746 -8.0372 -7.8331 -7.8331 -7.7476 -7.7476 -0.4537 -0.3480
|
|
0.4777 0.4777 0.6334 0.6334 0.9339 1.5102 1.5180 1.5180
|
|
1.9326 1.9326 2.3172 2.9774 2.9775 3.1329 3.3898 3.4816
|
|
3.4818 3.8257 3.8257 3.9530 4.1956 4.1956 6.4102 6.4103
|
|
6.7876 6.7877
|
|
|
|
KC interpolated eigenvalues at k= 0.1333 0.1333 0.1333
|
|
|
|
-71.9859 -71.9795 -43.4982 -43.4871 -43.4729 -43.4729 -43.4658 -43.4658
|
|
-8.9693 -8.0454 -7.8338 -7.8338 -7.7469 -7.7469 -0.4588 -0.3254
|
|
0.4768 0.4768 0.6459 0.6459 0.9435 1.5035 1.5098 1.5098
|
|
1.9311 1.9311 2.3249 2.9768 2.9769 3.1301 3.3679 3.4830
|
|
3.4832 3.8185 3.8185 3.9322 4.1933 4.1933 6.3978 6.3978
|
|
6.7917 6.7918
|
|
|
|
KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
|
|
|
|
-71.9859 -71.9795 -43.4982 -43.4862 -43.4729 -43.4728 -43.4663 -43.4663
|
|
-8.9633 -8.0546 -7.8347 -7.8347 -7.7462 -7.7462 -0.4641 -0.2998
|
|
0.4767 0.4767 0.6586 0.6586 0.9536 1.4967 1.5010 1.5010
|
|
1.9296 1.9296 2.3329 2.9758 2.9759 3.1270 3.3414 3.4846
|
|
3.4848 3.8107 3.8107 3.9114 4.1907 4.1907 6.3847 6.3848
|
|
6.7956 6.7957
|
|
|
|
KC interpolated eigenvalues at k= 0.1667 0.1667 0.1667
|
|
|
|
-71.9858 -71.9796 -43.4982 -43.4851 -43.4728 -43.4728 -43.4669 -43.4669
|
|
-8.9567 -8.0646 -7.8356 -7.8356 -7.7454 -7.7454 -0.4696 -0.2713
|
|
0.4775 0.4775 0.6714 0.6714 0.9640 1.4898 1.4918 1.4918
|
|
1.9280 1.9281 2.3412 2.9742 2.9743 3.1237 3.3099 3.4865
|
|
3.4867 3.8024 3.8025 3.8911 4.1877 4.1877 6.3713 6.3714
|
|
6.7991 6.7992
|
|
|
|
KC interpolated eigenvalues at k= 0.1833 0.1833 0.1833
|
|
|
|
-71.9858 -71.9797 -43.4982 -43.4841 -43.4727 -43.4727 -43.4675 -43.4675
|
|
-8.9496 -8.0754 -7.8365 -7.8365 -7.7446 -7.7446 -0.4751 -0.2400
|
|
0.4792 0.4792 0.6840 0.6840 0.9744 1.4824 1.4825 1.4830
|
|
1.9266 1.9266 2.3494 2.9720 2.9721 3.1201 3.2731 3.4886
|
|
3.4888 3.7938 3.7939 3.8721 4.1844 4.1844 6.3578 6.3579
|
|
6.8021 6.8023
|
|
|
|
KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
|
|
|
|
-71.9857 -71.9798 -43.4982 -43.4830 -43.4726 -43.4726 -43.4681 -43.4681
|
|
-8.9418 -8.0869 -7.8374 -7.8374 -7.7438 -7.7438 -0.4807 -0.2059
|
|
0.4818 0.4818 0.6961 0.6961 0.9846 1.4732 1.4732 1.4767
|
|
1.9251 1.9251 2.3574 2.9691 2.9692 3.1164 3.2311 3.4910
|
|
3.4912 3.7850 3.7851 3.8549 4.1807 4.1807 6.3442 6.3443
|
|
6.8047 6.8048
|
|
|
|
KC interpolated eigenvalues at k= 0.2167 0.2167 0.2167
|
|
|
|
-71.9856 -71.9799 -43.4982 -43.4818 -43.4725 -43.4725 -43.4687 -43.4687
|
|
-8.9336 -8.0990 -7.8384 -7.8384 -7.7430 -7.7430 -0.4861 -0.1691
|
|
0.4854 0.4854 0.7075 0.7076 0.9943 1.4642 1.4642 1.4708
|
|
1.9237 1.9237 2.3647 2.9655 2.9656 3.1126 3.1842 3.4937
|
|
3.4938 3.7760 3.7761 3.8396 4.1767 4.1768 6.3309 6.3310
|
|
6.8066 6.8068
|
|
|
|
KC interpolated eigenvalues at k= 0.2333 0.2333 0.2333
|
|
|
|
-71.9855 -71.9800 -43.4982 -43.4806 -43.4725 -43.4724 -43.4693 -43.4693
|
|
-8.9250 -8.1117 -7.8393 -7.8393 -7.7421 -7.7421 -0.4914 -0.1298
|
|
0.4899 0.4900 0.7180 0.7180 1.0033 1.4558 1.4558 1.4657
|
|
1.9223 1.9223 2.3711 2.9611 2.9612 3.1085 3.1331 3.4966
|
|
3.4967 3.7670 3.7671 3.8264 4.1725 4.1726 6.3178 6.3179
|
|
6.8081 6.8082
|
|
|
|
KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
|
|
|
|
-71.9855 -71.9801 -43.4982 -43.4794 -43.4724 -43.4724 -43.4699 -43.4699
|
|
-8.9159 -8.1248 -7.8403 -7.8403 -7.7413 -7.7413 -0.4964 -0.0880
|
|
0.4954 0.4954 0.7273 0.7273 1.0115 1.4482 1.4482 1.4615
|
|
1.9210 1.9210 2.3761 2.9559 2.9560 3.0780 3.1050 3.4998
|
|
3.4999 3.7580 3.7581 3.8152 4.1681 4.1682 6.3052 6.3053
|
|
6.8089 6.8090
|
|
|
|
KC interpolated eigenvalues at k= 0.2667 0.2667 0.2667
|
|
|
|
-71.9854 -71.9802 -43.4982 -43.4782 -43.4725 -43.4725 -43.4704 -43.4704
|
|
-8.9065 -8.1383 -7.8412 -7.8412 -7.7405 -7.7405 -0.5012 -0.0441
|
|
0.5018 0.5018 0.7351 0.7351 1.0187 1.4416 1.4416 1.4583
|
|
1.9197 1.9197 2.3791 2.9500 2.9501 3.0210 3.1009 3.5032
|
|
3.5034 3.7491 3.7492 3.8059 4.1636 4.1636 6.2931 6.2932
|
|
6.8092 6.8094
|
|
|
|
KC interpolated eigenvalues at k= 0.2833 0.2833 0.2833
|
|
|
|
-71.9853 -71.9804 -43.4982 -43.4770 -43.4727 -43.4727 -43.4708 -43.4708
|
|
-8.8969 -8.1519 -7.8421 -7.8421 -7.7397 -7.7397 -0.5056 0.0017
|
|
0.5090 0.5091 0.7412 0.7413 1.0247 1.4363 1.4363 1.4560
|
|
1.9183 1.9183 2.3795 2.9435 2.9436 2.9630 3.0970 3.5069
|
|
3.5070 3.7404 3.7405 3.7982 4.1589 4.1589 6.2817 6.2818
|
|
6.8091 6.8092
|
|
|
|
KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
|
|
|
|
-71.9852 -71.9805 -43.4983 -43.4759 -43.4731 -43.4731 -43.4710 -43.4710
|
|
-8.8871 -8.1656 -7.8430 -7.8430 -7.7390 -7.7390 -0.5097 0.0491
|
|
0.5171 0.5172 0.7455 0.7456 1.0297 1.4323 1.4323 1.4549
|
|
1.9170 1.9170 2.3762 2.9057 2.9365 2.9365 3.0932 3.5108
|
|
3.5109 3.7319 3.7319 3.7919 4.1542 4.1543 6.2709 6.2710
|
|
6.8085 6.8086
|
|
|
|
KC interpolated eigenvalues at k= 0.3167 0.3167 0.3167
|
|
|
|
-71.9852 -71.9806 -43.4983 -43.4748 -43.4736 -43.4735 -43.4710 -43.4710
|
|
-8.8773 -8.1792 -7.8438 -7.8438 -7.7383 -7.7383 -0.5134 0.0977
|
|
0.5261 0.5261 0.7479 0.7479 1.0336 1.4297 1.4297 1.4548
|
|
1.9156 1.9156 2.3682 2.8510 2.9290 2.9291 3.0895 3.5148
|
|
3.5150 3.7236 3.7237 3.7869 4.1496 4.1496 6.2609 6.2610
|
|
6.8075 6.8076
|
|
|
|
KC interpolated eigenvalues at k= 0.3333 0.3333 0.3333
|
|
|
|
-71.9851 -71.9807 -43.4983 -43.4741 -43.4741 -43.4737 -43.4710 -43.4710
|
|
-8.8676 -8.1926 -7.8446 -7.8446 -7.7376 -7.7376 -0.5167 0.1471
|
|
0.5358 0.5358 0.7482 0.7482 1.0365 1.4285 1.4285 1.4557
|
|
1.9142 1.9142 2.3543 2.8010 2.9212 2.9213 3.0860 3.5190
|
|
3.5192 3.7156 3.7157 3.7829 4.1451 4.1451 6.2517 6.2517
|
|
6.8062 6.8063
|
|
|
|
KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
|
|
|
|
-71.9850 -71.9808 -43.4983 -43.4746 -43.4746 -43.4727 -43.4710 -43.4710
|
|
-8.8580 -8.2055 -7.8453 -7.8453 -7.7370 -7.7370 -0.5196 0.1966
|
|
0.5462 0.5463 0.7465 0.7465 1.0385 1.4286 1.4286 1.4574
|
|
1.9128 1.9128 2.3333 2.7579 2.9134 2.9135 3.0827 3.5233
|
|
3.5234 3.7081 3.7081 3.7797 4.1407 4.1408 6.2433 6.2434
|
|
6.8047 6.8048
|
|
|
|
KC interpolated eigenvalues at k= 0.3667 0.3667 0.3667
|
|
|
|
-71.9849 -71.9809 -43.4983 -43.4751 -43.4751 -43.4717 -43.4709 -43.4709
|
|
-8.8488 -8.2179 -7.8459 -7.8459 -7.7364 -7.7364 -0.5222 0.2454
|
|
0.5573 0.5574 0.7429 0.7429 1.0398 1.4298 1.4298 1.4598
|
|
1.9114 1.9114 2.3050 2.7229 2.9057 2.9058 3.0796 3.5275
|
|
3.5277 3.7009 3.7010 3.7772 4.1366 4.1367 6.2358 6.2358
|
|
6.8031 6.8032
|
|
|
|
KC interpolated eigenvalues at k= 0.3833 0.3833 0.3833
|
|
|
|
-71.9848 -71.9810 -43.4983 -43.4756 -43.4755 -43.4709 -43.4709 -43.4708
|
|
-8.8401 -8.2295 -7.8465 -7.8465 -7.7359 -7.7359 -0.5244 0.2928
|
|
0.5690 0.5690 0.7374 0.7374 1.0405 1.4319 1.4319 1.4628
|
|
1.9099 1.9100 2.2703 2.6962 2.8983 2.8984 3.0769 3.5317
|
|
3.5319 3.6942 3.6943 3.7753 4.1329 4.1329 6.2291 6.2292
|
|
6.8014 6.8015
|
|
|
|
KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
|
|
|
|
-71.9848 -71.9811 -43.4983 -43.4760 -43.4760 -43.4708 -43.4708 -43.4701
|
|
-8.8321 -8.2401 -7.8471 -7.8471 -7.7355 -7.7355 -0.5262 0.3378
|
|
0.5812 0.5812 0.7303 0.7303 1.0408 1.4346 1.4347 1.4662
|
|
1.9086 1.9086 2.2316 2.6768 2.8914 2.8915 3.0744 3.5358
|
|
3.5359 3.6880 3.6881 3.7738 4.1295 4.1295 6.2234 6.2234
|
|
6.7998 6.7999
|
|
|
|
KC interpolated eigenvalues at k= 0.4167 0.4167 0.4167
|
|
|
|
-71.9847 -71.9812 -43.4983 -43.4763 -43.4763 -43.4707 -43.4707 -43.4695
|
|
-8.8249 -8.2495 -7.8475 -7.8475 -7.7351 -7.7351 -0.5277 0.3791
|
|
0.5938 0.5938 0.7217 0.7217 1.0409 1.4377 1.4377 1.4697
|
|
1.9073 1.9073 2.1916 2.6634 2.8851 2.8852 3.0723 3.5395
|
|
3.5397 3.6825 3.6826 3.7727 4.1265 4.1265 6.2185 6.2185
|
|
6.7983 6.7983
|
|
|
|
KC interpolated eigenvalues at k= 0.4333 0.4333 0.4333
|
|
|
|
-71.9847 -71.9813 -43.4983 -43.4767 -43.4766 -43.4707 -43.4707 -43.4690
|
|
-8.8187 -8.2575 -7.8479 -7.8479 -7.7348 -7.7348 -0.5290 0.4155
|
|
0.6066 0.6067 0.7119 0.7119 1.0408 1.4407 1.4407 1.4732
|
|
1.9061 1.9061 2.1535 2.6545 2.8798 2.8798 3.0705 3.5429
|
|
3.5430 3.6778 3.6779 3.7718 4.1240 4.1240 6.2145 6.2145
|
|
6.7969 6.7969
|
|
|
|
KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
|
|
|
|
-71.9846 -71.9813 -43.4983 -43.4769 -43.4769 -43.4707 -43.4707 -43.4685
|
|
-8.8137 -8.2640 -7.8482 -7.8482 -7.7345 -7.7345 -0.5299 0.4457
|
|
0.6196 0.6196 0.7012 0.7012 1.0408 1.4434 1.4434 1.4763
|
|
1.9051 1.9051 2.1203 2.6486 2.8754 2.8755 3.0691 3.5457
|
|
3.5458 3.6739 3.6740 3.7713 4.1220 4.1221 6.2114 6.2114
|
|
6.7958 6.7958
|
|
|
|
KC interpolated eigenvalues at k= 0.4667 0.4667 0.4667
|
|
|
|
-71.9846 -71.9814 -43.4983 -43.4771 -43.4771 -43.4706 -43.4706 -43.4682
|
|
-8.8100 -8.2688 -7.8484 -7.8484 -7.7343 -7.7343 -0.5306 0.4683
|
|
0.6323 0.6323 0.6900 0.6901 1.0407 1.4455 1.4455 1.4789
|
|
1.9044 1.9044 2.0945 2.6450 2.8722 2.8723 3.0681 3.5478
|
|
3.5480 3.6710 3.6711 3.7709 4.1206 4.1206 6.2092 6.2092
|
|
6.7950 6.7950
|
|
|
|
KC interpolated eigenvalues at k= 0.4833 0.4833 0.4833
|
|
|
|
-71.9846 -71.9814 -43.4983 -43.4772 -43.4772 -43.4706 -43.4706 -43.4680
|
|
-8.8077 -8.2717 -7.8485 -7.8485 -7.7342 -7.7342 -0.5309 0.4824
|
|
0.6438 0.6438 0.6794 0.6794 1.0407 1.4469 1.4469 1.4806
|
|
1.9039 1.9039 2.0781 2.6431 2.8702 2.8703 3.0675 3.5492
|
|
3.5493 3.6692 3.6693 3.7707 4.1197 4.1197 6.2079 6.2079
|
|
6.7944 6.7945
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
|
|
|
|
-71.9845 -71.9814 -43.4983 -43.4772 -43.4772 -43.4706 -43.4706 -43.4680
|
|
-8.8069 -8.2726 -7.8486 -7.8486 -7.7342 -7.7342 -0.5311 0.4872
|
|
0.6498 0.6499 0.6736 0.6737 1.0407 1.4473 1.4474 1.4812
|
|
1.9038 1.9038 2.0725 2.6425 2.8696 2.8696 3.0673 3.5496
|
|
3.5498 3.6686 3.6687 3.7706 4.1194 4.1195 6.2074 6.2074
|
|
6.7943 6.7943
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4833 0.4833
|
|
|
|
-71.9846 -71.9814 -43.4983 -43.4772 -43.4772 -43.4706 -43.4706 -43.4680
|
|
-8.8067 -8.2718 -7.8497 -7.8489 -7.7342 -7.7340 -0.5315 0.4822
|
|
0.6459 0.6487 0.6755 0.6794 1.0427 1.4450 1.4464 1.4835
|
|
1.9032 1.9061 2.0765 2.6428 2.8673 2.8712 3.0691 3.5447
|
|
3.5494 3.6679 3.6694 3.7710 4.1197 4.1203 6.2078 6.2080
|
|
6.7931 6.7944
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4667 0.4667
|
|
|
|
-71.9846 -71.9815 -43.4983 -43.4773 -43.4773 -43.4706 -43.4704 -43.4683
|
|
-8.8060 -8.2694 -7.8531 -7.8498 -7.7344 -7.7333 -0.5329 0.4681
|
|
0.6374 0.6470 0.6794 0.6924 1.0486 1.4381 1.4435 1.4906
|
|
1.9016 1.9132 2.0881 2.6438 2.8607 2.8762 3.0743 3.5304
|
|
3.5484 3.6659 3.6713 3.7721 4.1203 4.1228 6.2087 6.2098
|
|
6.7896 6.7945
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4500 0.4500
|
|
|
|
-71.9846 -71.9815 -43.4984 -43.4773 -43.4773 -43.4707 -43.4702 -43.4686
|
|
-8.8049 -8.2653 -7.8587 -7.8513 -7.7347 -7.7323 -0.5349 0.4468
|
|
0.6266 0.6463 0.6836 0.7093 1.0576 1.4272 1.4386 1.5031
|
|
1.8990 1.9249 2.1064 2.6452 2.8507 2.8847 3.0820 3.5081
|
|
3.5469 3.6623 3.6741 3.7735 4.1213 4.1267 6.2104 6.2128
|
|
6.7838 6.7948
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4333 0.4333
|
|
|
|
-71.9846 -71.9816 -43.4984 -43.4774 -43.4774 -43.4708 -43.4699 -43.4691
|
|
-8.8032 -8.2597 -7.8663 -7.8533 -7.7352 -7.7310 -0.5375 0.4205
|
|
0.6140 0.6458 0.6876 0.7291 1.0688 1.4130 1.4320 1.5212
|
|
1.8954 1.9408 2.1302 2.6468 2.8383 2.8969 3.0912 3.4793
|
|
3.5447 3.6574 3.6772 3.7745 4.1227 4.1318 6.2127 6.2169
|
|
6.7758 6.7952
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4167 0.4167
|
|
|
|
-71.9847 -71.9818 -43.4985 -43.4775 -43.4775 -43.4708 -43.4698 -43.4696
|
|
-8.8010 -8.2526 -7.8758 -7.8557 -7.7361 -7.7295 -0.5403 0.3910
|
|
0.6001 0.6449 0.6914 0.7515 1.0815 1.3963 1.4240 1.5451
|
|
1.8907 1.9607 2.1578 2.6483 2.8243 2.9128 3.1009 3.4451
|
|
3.5419 3.6511 3.6807 3.7749 4.1245 4.1377 6.2158 6.2221
|
|
6.7657 6.7956
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.4000 0.4000
|
|
|
|
-71.9847 -71.9819 -43.4986 -43.4776 -43.4775 -43.4710 -43.4705 -43.4692
|
|
-8.7983 -8.2441 -7.8871 -7.8584 -7.7373 -7.7279 -0.5430 0.3597
|
|
0.5849 0.6427 0.6950 0.7764 1.0948 1.3776 1.4151 1.5747
|
|
1.8853 1.9843 2.1878 2.6494 2.8095 2.9327 3.1102 3.4067
|
|
3.5385 3.6437 3.6843 3.7744 4.1266 4.1442 6.2197 6.2284
|
|
6.7536 6.7960
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3833 0.3833
|
|
|
|
-71.9848 -71.9820 -43.4987 -43.4778 -43.4776 -43.4715 -43.4709 -43.4687
|
|
-8.7949 -8.2342 -7.9001 -7.8614 -7.7389 -7.7263 -0.5453 0.3276
|
|
0.5687 0.6390 0.6983 0.8034 1.1084 1.3575 1.4055 1.6096
|
|
1.8791 2.0112 2.2188 2.6501 2.7943 2.9563 3.1184 3.3654
|
|
3.5345 3.6356 3.6879 3.7731 4.1289 4.1510 6.2245 6.2358
|
|
6.7398 6.7963
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3667 0.3667
|
|
|
|
-71.9848 -71.9822 -43.4987 -43.4779 -43.4776 -43.4724 -43.4710 -43.4682
|
|
-8.7909 -8.2230 -7.9145 -7.8646 -7.7410 -7.7248 -0.5471 0.2954
|
|
0.5516 0.6341 0.7015 0.8322 1.1223 1.3363 1.3958 1.6491
|
|
1.8726 2.0410 2.2496 2.6504 2.7791 2.9829 3.1244 3.3228
|
|
3.5300 3.6270 3.6912 3.7712 4.1314 4.1578 6.2301 6.2441
|
|
6.7243 6.7964
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3500 0.3500
|
|
|
|
-71.9848 -71.9823 -43.4987 -43.4780 -43.4776 -43.4734 -43.4711 -43.4676
|
|
-8.7862 -8.2106 -7.9303 -7.8678 -7.7436 -7.7235 -0.5480 0.2640
|
|
0.5340 0.6281 0.7046 0.8621 1.1365 1.3142 1.3861 1.6917
|
|
1.8664 2.0735 2.2788 2.6506 2.7641 3.0112 3.1270 3.2816
|
|
3.5250 3.6183 3.6936 3.7691 4.1338 4.1646 6.2367 6.2533
|
|
6.7075 6.7964
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3333 0.3333
|
|
|
|
-71.9848 -71.9824 -43.4987 -43.4781 -43.4775 -43.4744 -43.4711 -43.4670
|
|
-8.7808 -8.1972 -7.9474 -7.8711 -7.7465 -7.7225 -0.5479 0.2337
|
|
0.5159 0.6213 0.7077 0.8924 1.1514 1.2917 1.3766 1.7347
|
|
1.8626 2.1082 2.3053 2.6512 2.7493 3.0375 3.1254 3.2464
|
|
3.5196 3.6098 3.6945 3.7676 4.1360 4.1715 6.2443 6.2633
|
|
6.6895 6.7960
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3167 0.3167
|
|
|
|
-71.9848 -71.9825 -43.4987 -43.4782 -43.4775 -43.4755 -43.4712 -43.4663
|
|
-8.7747 -8.1828 -7.9657 -7.8743 -7.7500 -7.7219 -0.5468 0.2052
|
|
0.4975 0.6143 0.7110 0.9224 1.1670 1.2694 1.3677 1.7715
|
|
1.8668 2.1448 2.3281 2.6529 2.7345 3.0490 3.1265 3.2230
|
|
3.5139 3.6016 3.6933 3.7674 4.1376 4.1786 6.2529 6.2741
|
|
6.6707 6.7952
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.3000 0.3000
|
|
|
|
-71.9848 -71.9826 -43.4986 -43.4783 -43.4773 -43.4765 -43.4712 -43.4656
|
|
-8.7677 -8.1676 -7.9849 -7.8774 -7.7538 -7.7217 -0.5447 0.1788
|
|
0.4790 0.6073 0.7145 0.9509 1.1830 1.2484 1.3592 1.7904
|
|
1.8899 2.1829 2.3459 2.6563 2.7193 3.0303 3.1449 3.2128
|
|
3.5081 3.5940 3.6895 3.7690 4.1384 4.1859 6.2626 6.2854
|
|
6.6512 6.7940
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2833 0.2833
|
|
|
|
-71.9848 -71.9826 -43.4984 -43.4784 -43.4776 -43.4772 -43.4712 -43.4649
|
|
-8.7599 -8.1517 -8.0050 -7.8804 -7.7580 -7.7220 -0.5418 0.1549
|
|
0.4604 0.6010 0.7186 0.9767 1.1970 1.2327 1.3515 1.7912
|
|
1.9307 2.2222 2.3580 2.6620 2.7032 2.9939 3.1705 3.2138
|
|
3.5024 3.5871 3.6832 3.7725 4.1383 4.1936 6.2731 6.2973
|
|
6.6314 6.7922
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2667 0.2667
|
|
|
|
-71.9848 -71.9825 -43.4982 -43.4787 -43.4784 -43.4770 -43.4711 -43.4641
|
|
-8.7513 -8.1353 -8.0258 -7.8833 -7.7625 -7.7229 -0.5382 0.1337
|
|
0.4419 0.5957 0.7233 0.9978 1.1976 1.2349 1.3447 1.7841
|
|
1.9779 2.2623 2.3638 2.6675 2.6881 2.9538 3.1863 3.2304
|
|
3.4969 3.5811 3.6752 3.7774 4.1372 4.2018 6.2846 6.3096
|
|
6.6116 6.7898
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2500 0.2500
|
|
|
|
-71.9847 -71.9825 -43.4979 -43.4797 -43.4785 -43.4767 -43.4711 -43.4633
|
|
-8.7419 -8.1191 -8.0466 -7.8859 -7.7672 -7.7244 -0.5341 0.1156
|
|
0.4234 0.5920 0.7288 1.0119 1.1893 1.2525 1.3393 1.7738
|
|
2.0248 2.3027 2.3637 2.6563 2.6899 2.9168 3.1906 3.2584
|
|
3.4918 3.5760 3.6663 3.7835 4.1351 4.2104 6.2968 6.3221
|
|
6.5921 6.7868
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2333 0.2333
|
|
|
|
-71.9846 -71.9823 -43.4976 -43.4807 -43.4785 -43.4764 -43.4710 -43.4625
|
|
-8.7316 -8.1050 -8.0654 -7.8882 -7.7721 -7.7266 -0.5299 0.1006
|
|
0.4051 0.5903 0.7351 1.0168 1.1851 1.2736 1.3364 1.7620
|
|
2.0672 2.3408 2.3604 2.6327 2.7039 2.8866 3.1909 3.2875
|
|
3.4872 3.5717 3.6575 3.7902 4.1321 4.2194 6.3095 6.3349
|
|
6.5734 6.7829
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2167 0.2167
|
|
|
|
-71.9845 -71.9822 -43.4972 -43.4817 -43.4784 -43.4761 -43.4708 -43.4617
|
|
-8.7204 -8.1049 -8.0704 -7.8904 -7.7772 -7.7295 -0.5257 0.0888
|
|
0.3871 0.5910 0.7425 1.0125 1.1868 1.2939 1.3384 1.7494
|
|
2.1007 2.3438 2.3871 2.6079 2.7212 2.8648 3.1895 3.3134
|
|
3.4833 3.5680 3.6502 3.7972 4.1284 4.2287 6.3223 6.3480
|
|
6.5557 6.7782
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.2000 0.2000
|
|
|
|
-71.9844 -71.9820 -43.4967 -43.4825 -43.4784 -43.4757 -43.4707 -43.4609
|
|
-8.7085 -8.1230 -8.0573 -7.8922 -7.7823 -7.7331 -0.5218 0.0801
|
|
0.3694 0.5945 0.7507 1.0013 1.1919 1.3083 1.3507 1.7363
|
|
2.1203 2.3293 2.4267 2.5883 2.7400 2.8510 3.1867 3.3340
|
|
3.4799 3.5640 3.6461 3.8042 4.1243 4.2381 6.3344 6.3614
|
|
6.5397 6.7726
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1833 0.1833
|
|
|
|
-71.9843 -71.9817 -43.4962 -43.4834 -43.4783 -43.4754 -43.4705 -43.4601
|
|
-8.6958 -8.1453 -8.0401 -7.8938 -7.7874 -7.7376 -0.5184 0.0742
|
|
0.3523 0.6009 0.7597 0.9866 1.1971 1.3166 1.3736 1.7230
|
|
2.1217 2.3102 2.4666 2.5800 2.7593 2.8442 3.1827 3.3484
|
|
3.4770 3.5590 3.6467 3.8109 4.1201 4.2475 6.3452 6.3754
|
|
6.5259 6.7661
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1667 0.1667
|
|
|
|
-71.9842 -71.9815 -43.4957 -43.4841 -43.4782 -43.4750 -43.4703 -43.4593
|
|
-8.6824 -8.1684 -8.0221 -7.8951 -7.7925 -7.7428 -0.5157 0.0708
|
|
0.3358 0.6102 0.7693 0.9710 1.2000 1.3239 1.4018 1.7095
|
|
2.1041 2.2870 2.5061 2.5857 2.7779 2.8434 3.1775 3.3566
|
|
3.4744 3.5524 3.6525 3.8169 4.1160 4.2567 6.3536 6.3901
|
|
6.5150 6.7587
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1500 0.1500
|
|
|
|
-71.9840 -71.9812 -43.4951 -43.4848 -43.4781 -43.4746 -43.4701 -43.4585
|
|
-8.6684 -8.1917 -8.0039 -7.8961 -7.7974 -7.7488 -0.5137 0.0696
|
|
0.3201 0.6224 0.7789 0.9568 1.2000 1.3321 1.4325 1.6959
|
|
2.0706 2.2604 2.5453 2.6033 2.7946 2.8482 3.1711 3.3591
|
|
3.4717 3.5448 3.6626 3.8219 4.1125 4.2656 6.3592 6.4051
|
|
6.5078 6.7503
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1333 0.1333
|
|
|
|
-71.9839 -71.9809 -43.4946 -43.4855 -43.4780 -43.4742 -43.4699 -43.4578
|
|
-8.6539 -8.2149 -7.9857 -7.8969 -7.8021 -7.7557 -0.5122 0.0699
|
|
0.3055 0.6370 0.7876 0.9463 1.1973 1.3407 1.4643 1.6823
|
|
2.0266 2.2317 2.5834 2.6284 2.8085 2.8581 3.1636 3.3571
|
|
3.4686 3.5371 3.6754 3.8257 4.1098 4.2740 6.3618 6.4200
|
|
6.5047 6.7409
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1167 0.1167
|
|
|
|
-71.9837 -71.9806 -43.4940 -43.4861 -43.4778 -43.4739 -43.4698 -43.4572
|
|
-8.6392 -8.2375 -7.9677 -7.8975 -7.8065 -7.7634 -0.5114 0.0713
|
|
0.2921 0.6534 0.7939 0.9415 1.1928 1.3485 1.4965 1.6687
|
|
1.9772 2.2021 2.6190 2.6573 2.8195 2.8723 3.1550 3.3518
|
|
3.4647 3.5302 3.6895 3.8279 4.1080 4.2817 6.3615 6.4339
|
|
6.5062 6.7306
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.1000 0.1000
|
|
|
|
-71.9836 -71.9804 -43.4933 -43.4866 -43.4777 -43.4736 -43.4696 -43.4566
|
|
-8.6244 -8.2592 -7.9502 -7.8978 -7.8106 -7.7718 -0.5110 0.0734
|
|
0.2800 0.6706 0.7965 0.9445 1.1872 1.3543 1.5284 1.6554
|
|
1.9269 2.1723 2.6508 2.6876 2.8287 2.8888 3.1456 3.3444
|
|
3.4599 3.5247 3.7038 3.8283 4.1072 4.2887 6.3592 6.4461
|
|
6.5120 6.7196
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0833 0.0833
|
|
|
|
-71.9834 -71.9801 -43.4927 -43.4872 -43.4776 -43.4733 -43.4694 -43.4561
|
|
-8.6100 -8.2797 -7.9332 -7.8980 -7.8142 -7.7809 -0.5109 0.0757
|
|
0.2696 0.6879 0.7948 0.9559 1.1812 1.3568 1.5590 1.6426
|
|
1.8794 2.1432 2.6781 2.7171 2.8370 2.9059 3.1354 3.3360
|
|
3.4544 3.5208 3.7175 3.8271 4.1074 4.2949 6.3557 6.4561
|
|
6.5215 6.7079
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0667 0.0667
|
|
|
|
-71.9833 -71.9799 -43.4922 -43.4877 -43.4775 -43.4730 -43.4693 -43.4556
|
|
-8.5964 -8.2983 -7.9169 -7.8980 -7.8173 -7.7906 -0.5110 0.0780
|
|
0.2608 0.7044 0.7898 0.9739 1.1753 1.3550 1.5874 1.6306
|
|
1.8378 2.1160 2.7007 2.7437 2.8445 2.9227 3.1248 3.3275
|
|
3.4487 3.5184 3.7301 3.8244 4.1082 4.3000 6.3519 6.4637
|
|
6.5334 6.6958
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0500 0.0500
|
|
|
|
-71.9832 -71.9798 -43.4916 -43.4882 -43.4774 -43.4728 -43.4691 -43.4553
|
|
-8.5843 -8.3143 -7.9019 -7.8980 -7.8198 -7.8006 -0.5112 0.0800
|
|
0.2538 0.7195 0.7828 0.9958 1.1699 1.3489 1.6121 1.6204
|
|
1.8043 2.0919 2.7185 2.7656 2.8511 2.9382 3.1144 3.3199
|
|
3.4433 3.5170 3.7413 3.8206 4.1093 4.3041 6.3483 6.4694
|
|
6.5462 6.6840
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0333 0.0333
|
|
|
|
-71.9832 -71.9796 -43.4911 -43.4886 -43.4774 -43.4726 -43.4691 -43.4550
|
|
-8.5745 -8.3269 -7.8980 -7.8884 -7.8216 -7.8102 -0.5114 0.0815
|
|
0.2488 0.7328 0.7748 1.0175 1.1654 1.3399 1.6126 1.6315
|
|
1.7805 2.0726 2.7313 2.7818 2.8566 2.9512 3.1052 3.3138
|
|
3.4390 3.5162 3.7506 3.8164 4.1104 4.3071 6.3455 6.4733
|
|
6.5581 6.6732
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0167 0.0167
|
|
|
|
-71.9831 -71.9796 -43.4907 -43.4890 -43.4773 -43.4726 -43.4690 -43.4549
|
|
-8.5681 -8.3350 -7.8980 -7.8782 -7.8229 -7.8180 -0.5116 0.0825
|
|
0.2457 0.7442 0.7665 1.0339 1.1622 1.3316 1.6078 1.6439
|
|
1.7665 2.0599 2.7390 2.7916 2.8603 2.9601 3.0986 3.3098
|
|
3.4362 3.5159 3.7570 3.8129 4.1112 4.3089 6.3436 6.4756
|
|
6.5670 6.6652
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0000
|
|
|
|
-71.9831 -71.9795 -43.4905 -43.4892 -43.4773 -43.4725 -43.4690 -43.4548
|
|
-8.5658 -8.3379 -7.8980 -7.8742 -7.8235 -7.8211 -0.5116 0.0828
|
|
0.2447 0.7511 0.7606 1.0402 1.1610 1.3282 1.6062 1.6482
|
|
1.7619 2.0555 2.7416 2.7949 2.8616 2.9633 3.0961 3.3085
|
|
3.4352 3.5158 3.7593 3.8115 4.1115 4.3095 6.3430 6.4763
|
|
6.5703 6.6621
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0167
|
|
|
|
-71.9831 -71.9796 -43.4906 -43.4891 -43.4773 -43.4725 -43.4690 -43.4549
|
|
-8.5659 -8.3371 -7.8989 -7.8753 -7.8239 -7.8194 -0.5106 0.0828
|
|
0.2454 0.7501 0.7609 1.0357 1.1605 1.3301 1.5976 1.6596
|
|
1.7613 2.0590 2.7402 2.7929 2.8631 2.9619 3.0950 3.3062
|
|
3.4363 3.5167 3.7601 3.8115 4.1116 4.3082 6.3426 6.4761
|
|
6.5673 6.6651
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0333
|
|
|
|
-71.9831 -71.9796 -43.4908 -43.4890 -43.4774 -43.4725 -43.4690 -43.4550
|
|
-8.5662 -8.3349 -7.9018 -7.8783 -7.8243 -7.8153 -0.5075 0.0829
|
|
0.2474 0.7474 0.7616 1.0229 1.1589 1.3353 1.5832 1.6824
|
|
1.7598 2.0693 2.7360 2.7875 2.8668 2.9574 3.0917 3.2999
|
|
3.4392 3.5193 3.7625 3.8117 4.1118 4.3046 6.3413 6.4753
|
|
6.5594 6.6730
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0500
|
|
|
|
-71.9832 -71.9798 -43.4910 -43.4889 -43.4775 -43.4726 -43.4689 -43.4553
|
|
-8.5667 -8.3312 -7.9066 -7.8823 -7.8246 -7.8097 -0.5024 0.0830
|
|
0.2507 0.7435 0.7622 1.0035 1.1562 1.3429 1.5704 1.7081
|
|
1.7577 2.0862 2.7291 2.7796 2.8718 2.9502 3.0863 3.2905
|
|
3.4430 3.5235 3.7664 3.8119 4.1123 4.2985 6.3392 6.4738
|
|
6.5486 6.6836
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0667
|
|
|
|
-71.9832 -71.9799 -43.4913 -43.4888 -43.4776 -43.4726 -43.4688 -43.4557
|
|
-8.5673 -8.3263 -7.9132 -7.8867 -7.8251 -7.8034 -0.4953 0.0830
|
|
0.2554 0.7383 0.7626 0.9796 1.1526 1.3519 1.5608 1.7334
|
|
1.7564 2.1090 2.7199 2.7697 2.8769 2.9404 3.0788 3.2790
|
|
3.4467 3.5293 3.7719 3.8122 4.1129 4.2901 6.3363 6.4716
|
|
6.5368 6.6955
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.0833
|
|
|
|
-71.9833 -71.9801 -43.4917 -43.4887 -43.4778 -43.4727 -43.4688 -43.4561
|
|
-8.5679 -8.3201 -7.9213 -7.8911 -7.8258 -7.7968 -0.4863 0.0828
|
|
0.2614 0.7318 0.7626 0.9536 1.1482 1.3613 1.5544 1.7470
|
|
1.7662 2.1372 2.7087 2.7582 2.8812 2.9286 3.0695 3.2662
|
|
3.4498 3.5364 3.7787 3.8128 4.1138 4.2795 6.3324 6.4685
|
|
6.5253 6.7075
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1000
|
|
|
|
-71.9834 -71.9804 -43.4921 -43.4886 -43.4780 -43.4729 -43.4686 -43.4567
|
|
-8.5684 -8.3129 -7.9303 -7.8956 -7.8267 -7.7900 -0.4756 0.0822
|
|
0.2687 0.7239 0.7621 0.9275 1.1433 1.3705 1.5511 1.7465
|
|
1.7890 2.1698 2.6956 2.7454 2.8832 2.9159 3.0585 3.2529
|
|
3.4519 3.5448 3.7866 3.8138 4.1148 4.2667 6.3278 6.4643
|
|
6.5150 6.7192
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1167
|
|
|
|
-71.9835 -71.9807 -43.4925 -43.4886 -43.4783 -43.4731 -43.4685 -43.4573
|
|
-8.5687 -8.3047 -7.9401 -7.9003 -7.8279 -7.7834 -0.4633 0.0811
|
|
0.2771 0.7144 0.7611 0.9033 1.1380 1.3793 1.5505 1.7450
|
|
1.8116 2.2060 2.6809 2.7313 2.8808 2.9043 3.0465 3.2394
|
|
3.4530 3.5540 3.7950 3.8155 4.1159 4.2521 6.3222 6.4587
|
|
6.5064 6.7300
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1333
|
|
|
|
-71.9836 -71.9810 -43.4929 -43.4886 -43.4785 -43.4733 -43.4683 -43.4579
|
|
-8.5689 -8.2959 -7.9504 -7.9049 -7.8294 -7.7770 -0.4497 0.0793
|
|
0.2868 0.7032 0.7594 0.8825 1.1326 1.3873 1.5519 1.7441
|
|
1.8322 2.2445 2.6645 2.7159 2.8713 2.8964 3.0338 3.2261
|
|
3.4530 3.5641 3.8026 3.8191 4.1170 4.2359 6.3160 6.4519
|
|
6.4997 6.7398
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1500
|
|
|
|
-71.9837 -71.9813 -43.4934 -43.4886 -43.4788 -43.4736 -43.4682 -43.4586
|
|
-8.5687 -8.2865 -7.9609 -7.9096 -7.8313 -7.7710 -0.4350 0.0768
|
|
0.2976 0.6907 0.7570 0.8661 1.1275 1.3947 1.5547 1.7443
|
|
1.8505 2.2843 2.6463 2.6994 2.8575 2.8893 3.0214 3.2133
|
|
3.4524 3.5746 3.8077 3.8260 4.1179 4.2184 6.3090 6.4444
|
|
6.4947 6.7482
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1667
|
|
|
|
-71.9838 -71.9817 -43.4938 -43.4886 -43.4791 -43.4739 -43.4681 -43.4593
|
|
-8.5681 -8.2768 -7.9715 -7.9143 -7.8335 -7.7653 -0.4196 0.0733
|
|
0.3094 0.6776 0.7538 0.8544 1.1229 1.4015 1.5583 1.7456
|
|
1.8663 2.3239 2.6261 2.6822 2.8430 2.8795 3.0098 3.2016
|
|
3.4513 3.5854 3.8105 3.8355 4.1181 4.2005 6.3016 6.4366
|
|
6.4911 6.7553
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.1833
|
|
|
|
-71.9840 -71.9821 -43.4943 -43.4887 -43.4794 -43.4742 -43.4680 -43.4599
|
|
-8.5671 -8.2670 -7.9820 -7.9189 -7.8361 -7.7601 -0.4040 0.0692
|
|
0.3222 0.6648 0.7500 0.8472 1.1190 1.4079 1.5618 1.7483
|
|
1.8796 2.3619 2.6037 2.6651 2.8294 2.8657 2.9995 3.1914
|
|
3.4498 3.5964 3.8123 3.8462 4.1164 4.1833 6.2937 6.4289
|
|
6.4885 6.7608
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2000
|
|
|
|
-71.9841 -71.9825 -43.4947 -43.4888 -43.4798 -43.4746 -43.4681 -43.4605
|
|
-8.5657 -8.2573 -7.9922 -7.9234 -7.8390 -7.7554 -0.3886 0.0647
|
|
0.3359 0.6534 0.7457 0.8438 1.1162 1.4141 1.5649 1.7523
|
|
1.8904 2.3960 2.5790 2.6491 2.8172 2.8484 2.9906 3.1831
|
|
3.4482 3.6073 3.8137 3.8570 4.1111 4.1692 6.2857 6.4217
|
|
6.4867 6.7647
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2167
|
|
|
|
-71.9843 -71.9830 -43.4952 -43.4889 -43.4801 -43.4750 -43.4684 -43.4609
|
|
-8.5637 -8.2482 -8.0019 -7.9277 -7.8422 -7.7512 -0.3740 0.0602
|
|
0.3503 0.6443 0.7409 0.8435 1.1147 1.4203 1.5669 1.7576
|
|
1.8987 2.4227 2.5529 2.6358 2.8054 2.8298 2.9827 3.1772
|
|
3.4464 3.6180 3.8148 3.8675 4.1000 4.1606 6.2778 6.4150
|
|
6.4855 6.7670
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2333
|
|
|
|
-71.9845 -71.9834 -43.4956 -43.4891 -43.4805 -43.4753 -43.4688 -43.4611
|
|
-8.5613 -8.2398 -8.0107 -7.9317 -7.8458 -7.7476 -0.3610 0.0564
|
|
0.3654 0.6380 0.7360 0.8458 1.1147 1.4266 1.5676 1.7638
|
|
1.9044 2.4362 2.5277 2.6275 2.7907 2.8150 2.9756 3.1739
|
|
3.4445 3.6283 3.8155 3.8770 4.0839 4.1572 6.2700 6.4088
|
|
6.4850 6.7676
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2500
|
|
|
|
-71.9847 -71.9838 -43.4960 -43.4892 -43.4809 -43.4757 -43.4694 -43.4611
|
|
-8.5583 -8.2325 -8.0184 -7.9355 -7.8496 -7.7445 -0.3503 0.0540
|
|
0.3809 0.6349 0.7308 0.8502 1.1164 1.4333 1.5667 1.7708
|
|
1.9077 2.4301 2.5063 2.6260 2.7718 2.8079 2.9694 3.1732
|
|
3.4424 3.6383 3.8156 3.8852 4.0656 4.1570 6.2626 6.4032
|
|
6.4850 6.7665
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2667
|
|
|
|
-71.9849 -71.9842 -43.4964 -43.4894 -43.4813 -43.4761 -43.4702 -43.4610
|
|
-8.5548 -8.2269 -8.0245 -7.9390 -7.8536 -7.7419 -0.3426 0.0539
|
|
0.3968 0.6349 0.7256 0.8566 1.1201 1.4403 1.5642 1.7783
|
|
1.9087 2.4062 2.4859 2.6297 2.7536 2.8062 2.9646 3.1748
|
|
3.4399 3.6477 3.8146 3.8915 4.0476 4.1585 6.2557 6.3981
|
|
6.4857 6.7638
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.2833
|
|
|
|
-71.9852 -71.9845 -43.4968 -43.4896 -43.4817 -43.4764 -43.4710 -43.4608
|
|
-8.5508 -8.2231 -8.0288 -7.9422 -7.8578 -7.7399 -0.3382 0.0566
|
|
0.4129 0.6378 0.7203 0.8647 1.1257 1.4477 1.5601 1.7860
|
|
1.9073 2.3727 2.4612 2.6339 2.7402 2.8085 2.9617 3.1785
|
|
3.4372 3.6565 3.8119 3.8956 4.0320 4.1607 6.2493 6.3934
|
|
6.4871 6.7595
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3000
|
|
|
|
-71.9855 -71.9848 -43.4972 -43.4898 -43.4820 -43.4767 -43.4719 -43.4606
|
|
-8.5463 -8.2215 -8.0310 -7.9450 -7.8621 -7.7384 -0.3372 0.0623
|
|
0.4288 0.6433 0.7150 0.8745 1.1335 1.4556 1.5545 1.7937
|
|
1.9037 2.3347 2.4304 2.6345 2.7326 2.8142 2.9617 3.1840
|
|
3.4339 3.6648 3.8067 3.8973 4.0202 4.1634 6.2435 6.3892
|
|
6.4892 6.7537
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3167
|
|
|
|
-71.9859 -71.9850 -43.4975 -43.4900 -43.4824 -43.4771 -43.4728 -43.4603
|
|
-8.5414 -8.2221 -8.0311 -7.9476 -7.8665 -7.7374 -0.3395 0.0708
|
|
0.4446 0.6509 0.7099 0.8860 1.1433 1.4635 1.5477 1.8012
|
|
1.8980 2.2948 2.3940 2.6317 2.7292 2.8223 2.9653 3.1909
|
|
3.4302 3.6723 3.7981 3.8970 4.0128 4.1661 6.2384 6.3854
|
|
6.4922 6.7465
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3333
|
|
|
|
-71.9863 -71.9851 -43.4979 -43.4902 -43.4828 -43.4773 -43.4737 -43.4599
|
|
-8.5362 -8.2248 -8.0291 -7.9499 -7.8709 -7.7369 -0.3445 0.0817
|
|
0.4599 0.6601 0.7050 0.8992 1.1550 1.4709 1.5405 1.8085
|
|
1.8901 2.2544 2.3535 2.6277 2.7271 2.8312 2.9729 3.1990
|
|
3.4258 3.6792 3.7859 3.8959 4.0095 4.1689 6.2340 6.3820
|
|
6.4959 6.7381
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3500
|
|
|
|
-71.9866 -71.9853 -43.4982 -43.4904 -43.4832 -43.4776 -43.4746 -43.4596
|
|
-8.5307 -8.2293 -8.0255 -7.9519 -7.8753 -7.7368 -0.3515 0.0941
|
|
0.4746 0.6703 0.7006 0.9143 1.1684 1.4762 1.5346 1.8154
|
|
1.8803 2.2145 2.3102 2.6242 2.7247 2.8396 2.9845 3.2080
|
|
3.4209 3.6854 3.7702 3.8950 4.0092 4.1716 6.2301 6.3789
|
|
6.5006 6.7285
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3667
|
|
|
|
-71.9870 -71.9854 -43.4984 -43.4906 -43.4835 -43.4779 -43.4754 -43.4593
|
|
-8.5250 -8.2351 -8.0205 -7.9538 -7.8796 -7.7370 -0.3597 0.1074
|
|
0.4884 0.6800 0.6976 0.9313 1.1830 1.4764 1.5331 1.8215
|
|
1.8689 2.1762 2.2655 2.6220 2.7217 2.8468 2.9992 3.2177
|
|
3.4153 3.6906 3.7524 3.8947 4.0108 4.1742 6.2269 6.3762
|
|
6.5062 6.7180
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.3833
|
|
|
|
-71.9873 -71.9855 -43.4987 -43.4908 -43.4838 -43.4781 -43.4762 -43.4590
|
|
-8.5192 -8.2418 -8.0147 -7.9555 -7.8836 -7.7376 -0.3685 0.1206
|
|
0.5012 0.6855 0.6991 0.9503 1.1980 1.4701 1.5380 1.8252
|
|
1.8576 2.1403 2.2208 2.6210 2.7179 2.8527 3.0158 3.2278
|
|
3.4091 3.6946 3.7339 3.8950 4.0133 4.1765 6.2242 6.3738
|
|
6.5126 6.7067
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4000
|
|
|
|
-71.9876 -71.9856 -43.4989 -43.4910 -43.4841 -43.4783 -43.4768 -43.4587
|
|
-8.5136 -8.2488 -8.0083 -7.9571 -7.8874 -7.7383 -0.3771 0.1333
|
|
0.5127 0.6849 0.7066 0.9713 1.2124 1.4593 1.5479 1.8207
|
|
1.8523 2.1078 2.1772 2.6213 2.7137 2.8576 3.0329 3.2381
|
|
3.4025 3.6954 3.7179 3.8958 4.0162 4.1787 6.2219 6.3717
|
|
6.5198 6.6949
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4167
|
|
|
|
-71.9878 -71.9857 -43.4991 -43.4911 -43.4843 -43.4785 -43.4773 -43.4585
|
|
-8.5083 -8.2557 -8.0019 -7.9589 -7.8908 -7.7391 -0.3852 0.1447
|
|
0.5227 0.6828 0.7152 0.9940 1.2246 1.4471 1.5608 1.8053
|
|
1.8560 2.0792 2.1361 2.6224 2.7094 2.8615 3.0495 3.2483
|
|
3.3956 3.6869 3.7115 3.8969 4.0191 4.1805 6.2201 6.3700
|
|
6.5276 6.6830
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4333
|
|
|
|
-71.9880 -71.9858 -43.4992 -43.4912 -43.4845 -43.4788 -43.4778 -43.4583
|
|
-8.5035 -8.2620 -7.9955 -7.9607 -7.8937 -7.7400 -0.3924 0.1545
|
|
0.5311 0.6809 0.7227 1.0178 1.2330 1.4360 1.5754 1.7848
|
|
1.8637 2.0547 2.0990 2.6240 2.7053 2.8647 3.0646 3.2580
|
|
3.3887 3.6727 3.7120 3.8979 4.0217 4.1821 6.2187 6.3686
|
|
6.5358 6.6712
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4500
|
|
|
|
-71.9882 -71.9859 -43.4994 -43.4913 -43.4847 -43.4790 -43.4780 -43.4581
|
|
-8.4994 -8.2674 -7.9896 -7.9629 -7.8961 -7.7408 -0.3982 0.1624
|
|
0.5378 0.6793 0.7287 1.0413 1.2362 1.4278 1.5907 1.7627
|
|
1.8731 2.0335 2.0681 2.6258 2.7017 2.8672 3.0772 3.2668
|
|
3.3821 3.6594 3.7136 3.8988 4.0238 4.1833 6.2177 6.3674
|
|
6.5438 6.6603
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4667
|
|
|
|
-71.9883 -71.9859 -43.4994 -43.4914 -43.4848 -43.4792 -43.4782 -43.4580
|
|
-8.4963 -8.2716 -7.9842 -7.9653 -7.8979 -7.7414 -0.4025 0.1682
|
|
0.5426 0.6782 0.7331 1.0625 1.2343 1.4232 1.6057 1.7416
|
|
1.8829 2.0144 2.0462 2.6274 2.6988 2.8690 3.0868 3.2741
|
|
3.3765 3.6491 3.7150 3.8996 4.0254 4.1842 6.2170 6.3667
|
|
6.5511 6.6509
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.4833
|
|
|
|
-71.9884 -71.9859 -43.4995 -43.4914 -43.4849 -43.4793 -43.4783 -43.4579
|
|
-8.4944 -8.2742 -7.9799 -7.9677 -7.8990 -7.7418 -0.4052 0.1717
|
|
0.5455 0.6776 0.7357 1.0782 1.2301 1.4214 1.6180 1.7251
|
|
1.8913 1.9990 2.0343 2.6286 2.6969 2.8701 3.0928 3.2790
|
|
3.3726 3.6426 3.7160 3.9000 4.0264 4.1847 6.2166 6.3662
|
|
6.5563 6.6443
|
|
|
|
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
|
|
|
|
-71.9884 -71.9859 -43.4995 -43.4915 -43.4849 -43.4794 -43.4783 -43.4579
|
|
-8.4937 -8.2751 -7.9779 -7.9691 -7.8993 -7.7419 -0.4060 0.1728
|
|
0.5465 0.6774 0.7366 1.0841 1.2279 1.4210 1.6231 1.7185
|
|
1.8948 1.9927 2.0307 2.6290 2.6963 2.8705 3.0949 3.2807
|
|
3.3712 3.6404 3.7163 3.9002 4.0267 4.1849 6.2164 6.3660
|
|
6.5583 6.6419
|
|
|
|
KC interpolated eigenvalues at k= 0.4833 0.0000 0.4833
|
|
|
|
-71.9883 -71.9859 -43.4995 -43.4914 -43.4849 -43.4793 -43.4783 -43.4579
|
|
-8.4982 -8.2707 -7.9776 -7.9695 -7.8986 -7.7419 -0.4072 0.1703
|
|
0.5420 0.6765 0.7358 1.0807 1.2314 1.4276 1.6241 1.7128
|
|
1.8974 1.9943 2.0356 2.6279 2.6960 2.8692 3.0964 3.2819
|
|
3.3718 3.6407 3.7157 3.9004 4.0265 4.1850 6.2173 6.3663
|
|
6.5580 6.6432
|
|
|
|
KC interpolated eigenvalues at k= 0.4667 0.0000 0.4667
|
|
|
|
-71.9882 -71.9859 -43.4994 -43.4913 -43.4848 -43.4791 -43.4782 -43.4580
|
|
-8.5107 -8.2586 -7.9770 -7.9703 -7.8963 -7.7418 -0.4107 0.1628
|
|
0.5298 0.6736 0.7325 1.0740 1.2388 1.4463 1.6276 1.6974
|
|
1.9040 1.9995 2.0496 2.6249 2.6951 2.8655 3.1009 3.2856
|
|
3.3737 3.6414 3.7143 3.9011 4.0259 4.1855 6.2199 6.3673
|
|
6.5572 6.6468
|
|
|
|
KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
|
|
|
|
-71.9880 -71.9858 -43.4993 -43.4912 -43.4846 -43.4788 -43.4779 -43.4581
|
|
-8.5291 -8.2408 -7.9765 -7.9712 -7.8928 -7.7417 -0.4165 0.1504
|
|
0.5126 0.6684 0.7253 1.0695 1.2447 1.4732 1.6361 1.6754
|
|
1.9126 2.0084 2.0706 2.6199 2.6938 2.8602 3.1079 3.2916
|
|
3.3768 3.6422 3.7123 3.9019 4.0252 4.1861 6.2241 6.3691
|
|
6.5560 6.6527
|
|
|
|
KC interpolated eigenvalues at k= 0.4333 0.0000 0.4333
|
|
|
|
-71.9878 -71.9857 -43.4991 -43.4910 -43.4843 -43.4783 -43.4776 -43.4582
|
|
-8.5513 -8.2195 -7.9772 -7.9706 -7.8882 -7.7415 -0.4243 0.1334
|
|
0.4931 0.6600 0.7142 1.0702 1.2469 1.5003 1.6498 1.6541
|
|
1.9221 2.0206 2.0969 2.6132 2.6926 2.8544 3.1168 3.2996
|
|
3.3810 3.6426 3.7105 3.9026 4.0248 4.1868 6.2297 6.3721
|
|
6.5544 6.6604
|
|
|
|
KC interpolated eigenvalues at k= 0.4167 0.0000 0.4167
|
|
|
|
-71.9874 -71.9855 -43.4988 -43.4908 -43.4840 -43.4778 -43.4773 -43.4584
|
|
-8.5757 -8.1962 -7.9791 -7.9685 -7.8826 -7.7413 -0.4341 0.1125
|
|
0.4735 0.6469 0.7012 1.0764 1.2451 1.5186 1.6229 1.6858
|
|
1.9324 2.0351 2.1265 2.6045 2.6927 2.8490 3.1270 3.3093
|
|
3.3863 3.6419 3.7098 3.9027 4.0250 4.1874 6.2363 6.3767
|
|
6.5524 6.6696
|
|
|
|
KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
|
|
|
|
-71.9871 -71.9854 -43.4986 -43.4906 -43.4837 -43.4772 -43.4768 -43.4586
|
|
-8.6014 -8.1719 -7.9815 -7.9654 -7.8764 -7.7411 -0.4454 0.0881
|
|
0.4551 0.6282 0.6893 1.0866 1.2399 1.5249 1.5970 1.7293
|
|
1.9438 2.0510 2.1580 2.5938 2.6956 2.8450 3.1382 3.3204
|
|
3.3926 3.6399 3.7108 3.9021 4.0262 4.1878 6.2437 6.3831
|
|
6.5502 6.6800
|
|
|
|
KC interpolated eigenvalues at k= 0.3833 0.0000 0.3833
|
|
|
|
-71.9867 -71.9852 -43.4983 -43.4903 -43.4832 -43.4764 -43.4763 -43.4589
|
|
-8.6277 -8.1472 -7.9841 -7.9616 -7.8696 -7.7409 -0.4581 0.0613
|
|
0.4388 0.6050 0.6792 1.0987 1.2322 1.5199 1.5751 1.7777
|
|
1.9565 2.0673 2.1902 2.5818 2.7026 2.8431 3.1497 3.3323
|
|
3.3998 3.6367 3.7136 3.9004 4.0287 4.1879 6.2515 6.3918
|
|
6.5477 6.6912
|
|
|
|
KC interpolated eigenvalues at k= 0.3667 0.0000 0.3667
|
|
|
|
-71.9862 -71.9850 -43.4980 -43.4900 -43.4827 -43.4758 -43.4756 -43.4592
|
|
-8.6542 -8.1226 -7.9867 -7.9572 -7.8623 -7.7406 -0.4715 0.0326
|
|
0.4247 0.5796 0.6704 1.1104 1.2229 1.5044 1.5602 1.8241
|
|
1.9706 2.0830 2.2221 2.5702 2.7141 2.8440 3.1614 3.3446
|
|
3.4078 3.6330 3.7180 3.8977 4.0327 4.1876 6.2594 6.4029
|
|
6.5449 6.7028
|
|
|
|
KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
|
|
|
|
-71.9858 -71.9848 -43.4977 -43.4897 -43.4822 -43.4753 -43.4748 -43.4595
|
|
-8.6806 -8.0984 -7.9892 -7.9522 -7.8547 -7.7404 -0.4854 0.0028
|
|
0.4130 0.5540 0.6624 1.1187 1.2139 1.4824 1.5509 1.8636
|
|
1.9859 2.0968 2.2528 2.5619 2.7296 2.8489 3.1728 3.3569
|
|
3.4164 3.6298 3.7237 3.8941 4.0380 4.1868 6.2674 6.4165
|
|
6.5419 6.7146
|
|
|
|
KC interpolated eigenvalues at k= 0.3333 0.0000 0.3333
|
|
|
|
-71.9854 -71.9845 -43.4975 -43.4895 -43.4816 -43.4747 -43.4740 -43.4599
|
|
-8.7065 -8.0748 -7.9916 -7.9468 -7.8469 -7.7401 -0.4990 -0.0276
|
|
0.4035 0.5297 0.6547 1.1197 1.2079 1.4586 1.5443 1.8940
|
|
2.0012 2.1061 2.2816 2.5600 2.7479 2.8590 3.1838 3.3687
|
|
3.4254 3.6281 3.7303 3.8898 4.0446 4.1856 6.2755 6.4324
|
|
6.5387 6.7262
|
|
|
|
KC interpolated eigenvalues at k= 0.3167 0.0000 0.3167
|
|
|
|
-71.9852 -71.9841 -43.4972 -43.4892 -43.4810 -43.4741 -43.4731 -43.4603
|
|
-8.7319 -8.0520 -7.9937 -7.9409 -7.8390 -7.7399 -0.5120 -0.0583
|
|
0.3961 0.5077 0.6473 1.1104 1.2065 1.4361 1.5390 1.9158
|
|
2.0147 2.1081 2.3078 2.5673 2.7665 2.8763 3.1942 3.3797
|
|
3.4346 3.6290 3.7376 3.8851 4.0523 4.1838 6.2836 6.4501
|
|
6.5356 6.7373
|
|
|
|
KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
|
|
|
|
-71.9850 -71.9836 -43.4970 -43.4890 -43.4804 -43.4735 -43.4722 -43.4607
|
|
-8.7566 -8.0302 -7.9957 -7.9346 -7.8309 -7.7398 -0.5237 -0.0888
|
|
0.3907 0.4887 0.6400 1.0916 1.2076 1.4171 1.5346 1.9309
|
|
2.0249 2.1002 2.3311 2.5844 2.7838 2.9017 3.2040 3.3897
|
|
3.4442 3.6328 3.7456 3.8803 4.0608 4.1816 6.2919 6.4690
|
|
6.5327 6.7477
|
|
|
|
KC interpolated eigenvalues at k= 0.2833 0.0000 0.2833
|
|
|
|
-71.9848 -71.9832 -43.4968 -43.4889 -43.4798 -43.4730 -43.4713 -43.4612
|
|
-8.7804 -8.0097 -7.9971 -7.9279 -7.8230 -7.7397 -0.5338 -0.1191
|
|
0.3873 0.4730 0.6331 1.0657 1.2070 1.4035 1.5310 1.9413
|
|
2.0313 2.0822 2.3512 2.6098 2.7990 2.9344 3.2131 3.3986
|
|
3.4542 3.6399 3.7545 3.8757 4.0701 4.1790 6.3007 6.4876
|
|
6.5313 6.7573
|
|
|
|
KC interpolated eigenvalues at k= 0.2667 0.0000 0.2667
|
|
|
|
-71.9848 -71.9827 -43.4967 -43.4888 -43.4791 -43.4725 -43.4705 -43.4616
|
|
-8.8033 -8.0001 -7.9886 -7.9210 -7.8151 -7.7397 -0.5419 -0.1489
|
|
0.3857 0.4609 0.6264 1.0348 1.2016 1.3967 1.5283 1.9480
|
|
2.0341 2.0558 2.3676 2.6407 2.8130 2.9717 3.2215 3.4065
|
|
3.4648 3.6501 3.7645 3.8715 4.0799 4.1761 6.3098 6.5018
|
|
6.5351 6.7657
|
|
|
|
KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
|
|
|
|
-71.9847 -71.9822 -43.4966 -43.4887 -43.4785 -43.4720 -43.4696 -43.4621
|
|
-8.8252 -8.0012 -7.9704 -7.9137 -7.8074 -7.7398 -0.5475 -0.1780
|
|
0.3859 0.4525 0.6201 0.9999 1.1903 1.3969 1.5265 1.9513
|
|
2.0234 2.0338 2.3801 2.6743 2.8264 3.0107 3.2296 3.4136
|
|
3.4762 3.6629 3.7763 3.8679 4.0900 4.1729 6.3196 6.5062
|
|
6.5491 6.7730
|
|
|
|
KC interpolated eigenvalues at k= 0.2333 0.0000 0.2333
|
|
|
|
-71.9847 -71.9818 -43.4965 -43.4887 -43.4779 -43.4717 -43.4689 -43.4625
|
|
-8.8459 -8.0024 -7.9529 -7.9063 -7.7999 -7.7399 -0.5506 -0.2062
|
|
0.3877 0.4477 0.6142 0.9619 1.1740 1.4030 1.5255 1.9484
|
|
1.9906 2.0308 2.3885 2.7084 2.8400 3.0483 3.2377 3.4204
|
|
3.4881 3.6777 3.7904 3.8650 4.1004 4.1695 6.3298 6.5045
|
|
6.5693 6.7790
|
|
|
|
KC interpolated eigenvalues at k= 0.2167 0.0000 0.2167
|
|
|
|
-71.9848 -71.9814 -43.4965 -43.4888 -43.4773 -43.4714 -43.4681 -43.4629
|
|
-8.8654 -8.0036 -7.9366 -7.8988 -7.7928 -7.7402 -0.5510 -0.2334
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|
0.3913 0.4463 0.6088 0.9214 1.1539 1.4130 1.5252 1.9270
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|
1.9716 2.0258 2.3926 2.7418 2.8539 3.0821 3.2463 3.4270
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|
3.4999 3.6939 3.8073 3.8633 4.1109 4.1660 6.3406 6.5008
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6.5912 6.7837
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|
|
|
KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
|
|
|
|
-71.9848 -71.9810 -43.4966 -43.4889 -43.4767 -43.4712 -43.4674 -43.4632
|
|
-8.8837 -8.0046 -7.9214 -7.8912 -7.7862 -7.7406 -0.5486 -0.2594
|
|
0.3965 0.4482 0.6039 0.8792 1.1314 1.4255 1.5257 1.8885
|
|
1.9667 2.0191 2.3927 2.7736 2.8681 3.1103 3.2564 3.4336
|
|
3.5108 3.7109 3.8263 3.8636 4.1213 4.1628 6.3519 6.4965
|
|
6.6134 6.7870
|
|
|
|
KC interpolated eigenvalues at k= 0.1833 0.0000 0.1833
|
|
|
|
-71.9849 -71.9806 -43.4967 -43.4890 -43.4762 -43.4712 -43.4668 -43.4635
|
|
-8.9007 -8.0055 -7.9074 -7.8837 -7.7800 -7.7412 -0.5436 -0.2839
|
|
0.4033 0.4529 0.5995 0.8358 1.1076 1.4394 1.5268 1.8456
|
|
1.9643 2.0113 2.3890 2.8033 2.8825 3.1317 3.2686 3.4401
|
|
3.5198 3.7283 3.8429 3.8705 4.1314 4.1601 6.3636 6.4918
|
|
6.6351 6.7889
|
|
|
|
KC interpolated eigenvalues at k= 0.1667 0.0000 0.1667
|
|
|
|
-71.9850 -71.9803 -43.4968 -43.4892 -43.4757 -43.4713 -43.4662 -43.4636
|
|
-8.9163 -8.0063 -7.8945 -7.8762 -7.7744 -7.7419 -0.5360 -0.3069
|
|
0.4114 0.4601 0.5956 0.7920 1.0829 1.4538 1.5285 1.8020
|
|
1.9621 2.0026 2.3820 2.8308 2.8967 3.1464 3.2834 3.4464
|
|
3.5263 3.7456 3.8495 3.8909 4.1407 4.1584 6.3756 6.4872
|
|
6.6559 6.7895
|
|
|
|
KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
|
|
|
|
-71.9852 -71.9801 -43.4969 -43.4894 -43.4753 -43.4714 -43.4657 -43.4637
|
|
-8.9305 -8.0070 -7.8827 -7.8690 -7.7693 -7.7427 -0.5263 -0.3281
|
|
0.4208 0.4695 0.5921 0.7486 1.0579 1.4683 1.5306 1.7592
|
|
1.9596 1.9936 2.3723 2.8561 2.9106 3.1550 3.3004 3.4522
|
|
3.5300 3.7626 3.8509 3.9182 4.1479 4.1595 6.3877 6.4826
|
|
6.6756 6.7890
|
|
|
|
KC interpolated eigenvalues at k= 0.1333 0.0000 0.1333
|
|
|
|
-71.9853 -71.9799 -43.4971 -43.4896 -43.4749 -43.4716 -43.4652 -43.4638
|
|
-8.9434 -8.0076 -7.8721 -7.8620 -7.7649 -7.7436 -0.5146 -0.3474
|
|
0.4311 0.4806 0.5891 0.7062 1.0330 1.4824 1.5330 1.7181
|
|
1.9568 1.9844 2.3607 2.8791 2.9236 3.1590 3.3189 3.4576
|
|
3.5309 3.7788 3.8513 3.9466 4.1517 4.1650 6.3996 6.4782
|
|
6.6938 6.7874
|
|
|
|
KC interpolated eigenvalues at k= 0.1167 0.0000 0.1167
|
|
|
|
-71.9855 -71.9797 -43.4973 -43.4899 -43.4745 -43.4719 -43.4648 -43.4638
|
|
-8.9548 -8.0080 -7.8627 -7.8555 -7.7611 -7.7446 -0.5017 -0.3647
|
|
0.4418 0.4929 0.5864 0.6660 1.0084 1.4958 1.5356 1.6795
|
|
1.9537 1.9754 2.3480 2.9000 2.9357 3.1598 3.3383 3.4623
|
|
3.5293 3.7940 3.8515 3.9729 4.1550 4.1724 6.4113 6.4741
|
|
6.7104 6.7850
|
|
|
|
KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
|
|
|
|
-71.9856 -71.9795 -43.4975 -43.4901 -43.4742 -43.4722 -43.4645 -43.4638
|
|
-8.9647 -8.0084 -7.8543 -7.8494 -7.7579 -7.7456 -0.4880 -0.3799
|
|
0.4526 0.5056 0.5838 0.6294 0.9846 1.5082 1.5382 1.6442
|
|
1.9506 1.9668 2.3349 2.9187 2.9464 3.1583 3.3578 3.4665
|
|
3.5254 3.8080 3.8515 3.9951 4.1602 4.1797 6.4223 6.4703
|
|
6.7251 6.7820
|
|
|
|
KC interpolated eigenvalues at k= 0.0833 0.0000 0.0833
|
|
|
|
-71.9857 -71.9794 -43.4977 -43.4903 -43.4739 -43.4725 -43.4642 -43.4637
|
|
-8.9731 -8.0088 -7.8472 -7.8440 -7.7553 -7.7467 -0.4744 -0.3929
|
|
0.4630 0.5172 0.5802 0.5992 0.9620 1.5194 1.5407 1.6129
|
|
1.9475 1.9590 2.3224 2.9352 2.9556 3.1555 3.3770 3.4699
|
|
3.5195 3.8206 3.8516 4.0121 4.1679 4.1864 6.4325 6.4670
|
|
6.7379 6.7787
|
|
|
|
KC interpolated eigenvalues at k= 0.0667 0.0000 0.0667
|
|
|
|
-71.9859 -71.9793 -43.4978 -43.4905 -43.4737 -43.4728 -43.4640 -43.4637
|
|
-8.9800 -8.0090 -7.8412 -7.8393 -7.7533 -7.7478 -0.4615 -0.4036
|
|
0.4723 0.5232 0.5707 0.5850 0.9415 1.5290 1.5429 1.5863
|
|
1.9446 1.9522 2.3110 2.9493 2.9631 3.1520 3.3956 3.4727
|
|
3.5120 3.8313 3.8516 4.0237 4.1773 4.1920 6.4414 6.4642
|
|
6.7485 6.7753
|
|
|
|
KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
|
|
|
|
-71.9860 -71.9793 -43.4980 -43.4907 -43.4735 -43.4730 -43.4638 -43.4636
|
|
-8.9854 -8.0092 -7.8365 -7.8355 -7.7519 -7.7487 -0.4503 -0.4120
|
|
0.4803 0.5168 0.5671 0.5818 0.9237 1.5367 1.5448 1.5649
|
|
1.9422 1.9465 2.3015 2.9609 2.9691 3.1485 3.4132 3.4749
|
|
3.5030 3.8400 3.8517 4.0308 4.1870 4.1965 6.4489 6.4620
|
|
6.7568 6.7723
|
|
|
|
KC interpolated eigenvalues at k= 0.0333 0.0000 0.0333
|
|
|
|
-71.9860 -71.9792 -43.4981 -43.4908 -43.4734 -43.4732 -43.4637 -43.4636
|
|
-8.9893 -8.0094 -7.8331 -7.8327 -7.7509 -7.7494 -0.4415 -0.4181
|
|
0.4863 0.5042 0.5721 0.5804 0.9097 1.5421 1.5460 1.5499
|
|
1.9404 1.9423 2.2943 2.9695 2.9733 3.1454 3.4294 3.4764
|
|
3.4930 3.8465 3.8517 4.0348 4.1952 4.1999 6.4544 6.4604
|
|
6.7629 6.7699
|
|
|
|
KC interpolated eigenvalues at k= 0.0167 0.0000 0.0167
|
|
|
|
-71.9861 -71.9792 -43.4981 -43.4909 -43.4733 -43.4733 -43.4636 -43.4636
|
|
-8.9916 -8.0095 -7.8310 -7.8309 -7.7503 -7.7499 -0.4359 -0.4217
|
|
0.4902 0.4948 0.5773 0.5795 0.9007 1.5389 1.5466 1.5474
|
|
1.9392 1.9397 2.2899 2.9749 2.9759 3.1433 3.4432 3.4773
|
|
3.4830 3.8505 3.8518 4.0368 4.2006 4.2019 6.4579 6.4594
|
|
6.7665 6.7683
|
|
|
|
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
|
|
|
|
-71.9861 -71.9792 -43.4982 -43.4909 -43.4733 -43.4733 -43.4636 -43.4636
|
|
-8.9924 -8.0095 -7.8303 -7.8303 -7.7501 -7.7501 -0.4340 -0.4230
|
|
0.4914 0.4915 0.5793 0.5793 0.8976 1.5359 1.5476 1.5477
|
|
1.9388 1.9388 2.2884 2.9766 2.9768 3.1426 3.4499 3.4775
|
|
3.4776 3.8518 3.8518 4.0373 4.2025 4.2026 6.4591 6.4591
|
|
6.7677 6.7677
|
|
|
|
ENDING BAND STRUCTURE INTERPOLATION
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Writing all to output data dir /home/colonna_n/CODES/q-e-kcw-soc/tempdir/cri3_kcw.save/ :
|
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XML data file, pseudopotentials, collected wavefunctions
|
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|
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KCW : 2.87s CPU 3.40s WALL
|
|
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INITIALIZATION:
|
|
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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h_psi : 0.08s CPU 0.10s WALL ( 8 calls)
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h_psi : 0.08s CPU 0.10s WALL ( 8 calls)
|
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add_vuspsi : 0.01s CPU 0.01s WALL ( 8 calls)
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General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 5 calls)
|
|
ffts : 0.49s CPU 0.54s WALL ( 2688 calls)
|
|
fftw : 0.05s CPU 0.07s WALL ( 672 calls)
|
|
davcio : 0.03s CPU 0.18s WALL ( 72 calls)
|
|
|
|
|
|
KCW : 2.88s CPU 3.42s WALL
|
|
|
|
|
|
This run was terminated on: 10:54:38 5Jun2024
|
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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