mirror of https://github.com/abinit/abinit.git
1336 lines
118 KiB
Plaintext
1336 lines
118 KiB
Plaintext
# k-dep relaxation time as a function of temperature.
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#
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# nkptirr= 64 nband= 8
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# number of temperatures= 10
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# tau [SI]
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# Temperature = 100.00000000
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# For isppol = 1
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# kpt# 1 kpt= 0.000000 0.000000 0.000000
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0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 2 kpt= 0.250000 0.000000 0.000000
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0.00000000D+00 0.10476413D-12 0.10167388D-12 0.49555002D-13 0.33874425D-13 0.20275993D-13 0.13041427D-13 0.00000000D+00
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# kpt# 3 kpt= 0.500000 0.000000 0.000000
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0.00000000D+00 0.00000000D+00 0.25213163D-12 0.44004556D-12 0.67985805D-12 0.88732270D-13 0.18749443D-13 0.00000000D+00
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# kpt# 4 kpt= -0.250000 0.000000 0.000000
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0.00000000D+00 0.10328498D-12 0.92666471D-13 0.49070383D-13 0.39483313D-13 0.24210414D-13 0.12481948D-13 0.00000000D+00
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# kpt# 5 kpt= 0.000000 0.250000 0.000000
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0.00000000D+00 0.94759454D-13 0.11715686D-12 0.45060057D-13 0.52374765D-13 0.22470764D-13 0.15451956D-13 0.00000000D+00
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# kpt# 6 kpt= 0.250000 0.250000 0.000000
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0.00000000D+00 0.74087949D-13 0.69106888D-13 0.23601257D-12 0.14882616D-13 0.37731235D-13 0.28965656D-13 0.14030745D-13
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# kpt# 7 kpt= 0.500000 0.250000 0.000000
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0.00000000D+00 0.59767516D-13 0.65138204D-13 0.19892812D-12 0.10316499D-13 0.38531697D-13 0.31294978D-13 0.89368785D-14
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# kpt# 8 kpt= -0.250000 0.250000 0.000000
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0.00000000D+00 0.98647344D-13 0.12871183D-12 0.57396293D-13 0.51528083D-13 0.26524810D-13 0.11654186D-13 0.00000000D+00
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# kpt# 9 kpt= 0.000000 0.500000 0.000000
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0.00000000D+00 0.00000000D+00 0.22316483D-12 0.19429253D-12 0.25790739D-12 0.62684502D-13 0.23340432D-13 0.00000000D+00
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# kpt# 10 kpt= 0.250000 0.500000 0.000000
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0.00000000D+00 0.44273795D-13 0.40665878D-13 0.15207116D-12 0.87153798D-14 0.36509961D-13 0.29259293D-13 0.84841353D-14
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# kpt# 11 kpt= 0.500000 0.500000 0.000000
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0.00000000D+00 0.00000000D+00 0.18800235D-12 0.17927330D-12 0.25237429D-12 0.64000322D-13 0.11871015D-13 0.00000000D+00
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# kpt# 12 kpt= -0.250000 0.500000 0.000000
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0.00000000D+00 0.43723885D-13 0.39193562D-13 0.15333473D-12 0.81958357D-14 0.35683581D-13 0.27259540D-13 0.82937928D-14
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# kpt# 13 kpt= 0.000000 -0.250000 0.000000
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0.00000000D+00 0.94751487D-13 0.13038153D-12 0.43986766D-13 0.50480217D-13 0.22863712D-13 0.14653285D-13 0.00000000D+00
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# kpt# 14 kpt= 0.250000 -0.250000 0.000000
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0.00000000D+00 0.96072084D-13 0.10698530D-12 0.52881328D-13 0.68070733D-13 0.32445029D-13 0.10560802D-13 0.00000000D+00
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# kpt# 15 kpt= 0.500000 -0.250000 0.000000
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0.00000000D+00 0.60887750D-13 0.62620307D-13 0.17370747D-12 0.10423711D-13 0.34050899D-13 0.30592862D-13 0.93107929D-14
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# kpt# 16 kpt= -0.250000 -0.250000 0.000000
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0.00000000D+00 0.65580729D-13 0.65608994D-13 0.21895443D-12 0.14839886D-13 0.36219884D-13 0.29813963D-13 0.14477548D-13
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# kpt# 17 kpt= 0.000000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.10633445D-12 0.27452901D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 18 kpt= 0.250000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.10090721D-12 0.30377081D-13 0.37746578D-13 0.15206096D-13 0.19366534D-13 0.00000000D+00
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# kpt# 19 kpt= 0.500000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.31151216D-12 0.23034760D-12 0.25609820D-12 0.29463580D-13 0.23402177D-13 0.00000000D+00
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# kpt# 20 kpt= -0.250000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.93214568D-13 0.28801384D-13 0.32678513D-13 0.15443733D-13 0.21216731D-13 0.00000000D+00
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# kpt# 21 kpt= 0.000000 0.250000 0.250000
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0.00000000D+00 0.00000000D+00 0.14459943D-12 0.23743642D-13 0.26475174D-13 0.14652330D-13 0.25936103D-13 0.00000000D+00
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# kpt# 22 kpt= 0.250000 0.250000 0.250000
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0.00000000D+00 0.11707020D-12 0.93220317D-13 0.78490829D-13 0.16276407D-12 0.52669378D-13 0.19402375D-13 0.00000000D+00
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# kpt# 23 kpt= 0.500000 0.250000 0.250000
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0.00000000D+00 0.11899904D-12 0.65549518D-13 0.50156565D-13 0.12868549D-12 0.40769066D-13 0.21366583D-13 0.00000000D+00
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# kpt# 24 kpt= -0.250000 0.250000 0.250000
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0.00000000D+00 0.00000000D+00 0.17342369D-12 0.35096237D-13 0.23560264D-13 0.10838754D-13 0.27618994D-13 0.00000000D+00
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# kpt# 25 kpt= 0.000000 0.500000 0.250000
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0.00000000D+00 0.00000000D+00 0.11158394D-12 0.80387948D-13 0.13438835D-12 0.30076445D-13 0.25598087D-13 0.00000000D+00
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# kpt# 26 kpt= 0.250000 0.500000 0.250000
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0.00000000D+00 0.12308582D-12 0.54963073D-13 0.48552724D-13 0.21412619D-12 0.42798263D-13 0.20845101D-13 0.00000000D+00
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# kpt# 27 kpt= 0.500000 0.500000 0.250000
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0.00000000D+00 0.00000000D+00 0.11784297D-12 0.80147476D-13 0.11637149D-12 0.18376287D-13 0.13053770D-13 0.00000000D+00
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# kpt# 28 kpt= -0.250000 0.500000 0.250000
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0.00000000D+00 0.11373276D-12 0.52760222D-13 0.47972782D-13 0.21004031D-12 0.40501975D-13 0.19971286D-13 0.00000000D+00
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# kpt# 29 kpt= 0.000000 -0.250000 0.250000
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0.00000000D+00 0.00000000D+00 0.14123628D-12 0.23942163D-13 0.25443988D-13 0.14035189D-13 0.27350585D-13 0.00000000D+00
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# kpt# 30 kpt= 0.250000 -0.250000 0.250000
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0.00000000D+00 0.00000000D+00 0.13249325D-12 0.35114339D-13 0.23045946D-13 0.10631694D-13 0.24836736D-13 0.00000000D+00
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# kpt# 31 kpt= 0.500000 -0.250000 0.250000
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0.00000000D+00 0.12890658D-12 0.62016605D-13 0.49629764D-13 0.13634363D-12 0.42523085D-13 0.22072257D-13 0.00000000D+00
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# kpt# 32 kpt= -0.250000 -0.250000 0.250000
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0.00000000D+00 0.13467299D-12 0.87414651D-13 0.69060867D-13 0.16428290D-12 0.48149923D-13 0.19188137D-13 0.00000000D+00
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# kpt# 33 kpt= 0.000000 0.000000 0.500000
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0.00000000D+00 0.00000000D+00 0.14351013D-12 0.13400340D-12 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 34 kpt= 0.250000 0.000000 0.500000
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0.00000000D+00 0.00000000D+00 0.22286626D-13 0.20916069D-13 0.13353574D-13 0.17976326D-13 0.00000000D+00 0.00000000D+00
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# kpt# 35 kpt= 0.500000 0.000000 0.500000
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0.00000000D+00 0.00000000D+00 0.10921085D-12 0.17087045D-12 0.11436126D-12 0.11870594D-12 0.47733341D-13 0.18354539D-13
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# kpt# 36 kpt= -0.250000 0.000000 0.500000
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0.00000000D+00 0.00000000D+00 0.22694873D-13 0.21306140D-13 0.13482175D-13 0.20865312D-13 0.00000000D+00 0.00000000D+00
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# kpt# 37 kpt= 0.000000 0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.21059714D-13 0.19163668D-13 0.10935021D-13 0.16544356D-13 0.00000000D+00 0.00000000D+00
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# kpt# 38 kpt= 0.250000 0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.78574306D-13 0.72718324D-13 0.39854144D-13 0.39862747D-13 0.00000000D+00 0.00000000D+00
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# kpt# 39 kpt= 0.500000 0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.59885962D-13 0.51261819D-13 0.37248007D-13 0.37256816D-13 0.00000000D+00 0.00000000D+00
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# kpt# 40 kpt= -0.250000 0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.24336474D-13 0.23725675D-13 0.67586843D-14 0.98580671D-14 0.00000000D+00 0.00000000D+00
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# kpt# 41 kpt= 0.000000 0.500000 0.500000
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0.00000000D+00 0.00000000D+00 0.65185743D-13 0.62137834D-13 0.55788952D-13 0.54700128D-13 0.52332095D-13 0.20980708D-13
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# kpt# 42 kpt= 0.250000 0.500000 0.500000
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0.00000000D+00 0.00000000D+00 0.48263561D-13 0.44793425D-13 0.24826390D-13 0.24832609D-13 0.00000000D+00 0.00000000D+00
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# kpt# 43 kpt= 0.500000 0.500000 0.500000
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0.00000000D+00 0.00000000D+00 0.60105299D-13 0.82609266D-13 0.60952736D-13 0.64127106D-13 0.21450648D-13 0.14539388D-13
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# kpt# 44 kpt= -0.250000 0.500000 0.500000
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0.00000000D+00 0.00000000D+00 0.45617224D-13 0.42170138D-13 0.23840866D-13 0.23845667D-13 0.00000000D+00 0.00000000D+00
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# kpt# 45 kpt= 0.000000 -0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.20944041D-13 0.19050917D-13 0.11398294D-13 0.17591078D-13 0.00000000D+00 0.00000000D+00
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# kpt# 46 kpt= 0.250000 -0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.25849691D-13 0.25257005D-13 0.71579553D-14 0.11539026D-13 0.00000000D+00 0.00000000D+00
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# kpt# 47 kpt= 0.500000 -0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.54008709D-13 0.46928615D-13 0.35875931D-13 0.35884091D-13 0.00000000D+00 0.00000000D+00
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# kpt# 48 kpt= -0.250000 -0.250000 0.500000
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0.00000000D+00 0.00000000D+00 0.71090162D-13 0.68108198D-13 0.36667929D-13 0.36677520D-13 0.00000000D+00 0.00000000D+00
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# kpt# 49 kpt= 0.000000 0.000000 -0.250000
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0.00000000D+00 0.00000000D+00 0.10631009D-12 0.27407412D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 50 kpt= 0.250000 0.000000 -0.250000
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0.00000000D+00 0.00000000D+00 0.10098510D-12 0.30235014D-13 0.38197732D-13 0.15102607D-13 0.21085553D-13 0.00000000D+00
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# kpt# 51 kpt= 0.500000 0.000000 -0.250000
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0.00000000D+00 0.00000000D+00 0.30001516D-12 0.22575534D-12 0.25395032D-12 0.29373709D-13 0.22361293D-13 0.00000000D+00
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# kpt# 52 kpt= -0.250000 0.000000 -0.250000
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0.00000000D+00 0.00000000D+00 0.93296510D-13 0.29628163D-13 0.34623483D-13 0.14871323D-13 0.20192617D-13 0.00000000D+00
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# kpt# 53 kpt= 0.000000 0.250000 -0.250000
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0.00000000D+00 0.00000000D+00 0.14469793D-12 0.23662037D-13 0.26575493D-13 0.14900228D-13 0.26808747D-13 0.00000000D+00
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# kpt# 54 kpt= 0.250000 0.250000 -0.250000
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0.00000000D+00 0.11727470D-12 0.89088285D-13 0.76169432D-13 0.15144829D-12 0.48586192D-13 0.19045064D-13 0.00000000D+00
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# kpt# 55 kpt= 0.500000 0.250000 -0.250000
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0.00000000D+00 0.11908605D-12 0.64873083D-13 0.50733643D-13 0.13314064D-12 0.43529408D-13 0.21436890D-13 0.00000000D+00
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# kpt# 56 kpt= -0.250000 0.250000 -0.250000
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0.00000000D+00 0.00000000D+00 0.17365914D-12 0.35129884D-13 0.23181075D-13 0.10909576D-13 0.25302587D-13 0.00000000D+00
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# kpt# 57 kpt= 0.000000 0.500000 -0.250000
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0.00000000D+00 0.00000000D+00 0.11162799D-12 0.80214351D-13 0.13438870D-12 0.30083319D-13 0.25601073D-13 0.00000000D+00
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# kpt# 58 kpt= 0.250000 0.500000 -0.250000
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0.00000000D+00 0.12377290D-12 0.55743351D-13 0.49313674D-13 0.21413092D-12 0.40927420D-13 0.20941437D-13 0.00000000D+00
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# kpt# 59 kpt= 0.500000 0.500000 -0.250000
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0.00000000D+00 0.00000000D+00 0.11906844D-12 0.79984771D-13 0.11637688D-12 0.18391629D-13 0.13355539D-13 0.00000000D+00
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# kpt# 60 kpt= -0.250000 0.500000 -0.250000
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0.00000000D+00 0.11441044D-12 0.54098611D-13 0.48516757D-13 0.22434841D-12 0.42274947D-13 0.20069810D-13 0.00000000D+00
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# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
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0.00000000D+00 0.00000000D+00 0.14135502D-12 0.24051809D-13 0.25495349D-13 0.13771605D-13 0.26212208D-13 0.00000000D+00
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# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
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0.00000000D+00 0.00000000D+00 0.13231611D-12 0.33937669D-13 0.22287540D-13 0.10962549D-13 0.26067717D-13 0.00000000D+00
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# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
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0.00000000D+00 0.12824846D-12 0.62492823D-13 0.49216289D-13 0.13173496D-12 0.39886616D-13 0.22001834D-13 0.00000000D+00
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# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
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0.00000000D+00 0.13295736D-12 0.85253852D-13 0.68799608D-13 0.16778549D-12 0.52204722D-13 0.19335830D-13 0.00000000D+00
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# Temperature = 200.00000000
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# For isppol = 1
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# kpt# 1 kpt= 0.000000 0.000000 0.000000
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0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 2 kpt= 0.250000 0.000000 0.000000
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0.00000000D+00 0.83265758D-13 0.80597292D-13 0.39659460D-13 0.27699329D-13 0.16060244D-13 0.93935150D-14 0.00000000D+00
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# kpt# 3 kpt= 0.500000 0.000000 0.000000
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0.00000000D+00 0.00000000D+00 0.20212365D-12 0.31690742D-12 0.51016746D-12 0.39102752D-13 0.14249235D-13 0.00000000D+00
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# kpt# 4 kpt= -0.250000 0.000000 0.000000
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0.00000000D+00 0.82522648D-13 0.74842962D-13 0.39363127D-13 0.31344703D-13 0.18419252D-13 0.90770224D-14 0.00000000D+00
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# kpt# 5 kpt= 0.000000 0.250000 0.000000
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0.00000000D+00 0.73256695D-13 0.90015311D-13 0.35596520D-13 0.40921854D-13 0.17493205D-13 0.10598357D-13 0.00000000D+00
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# kpt# 6 kpt= 0.250000 0.250000 0.000000
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0.00000000D+00 0.56841656D-13 0.50846533D-13 0.15959185D-12 0.10474094D-13 0.28154989D-13 0.22242018D-13 0.10958963D-13
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# kpt# 7 kpt= 0.500000 0.250000 0.000000
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0.00000000D+00 0.46195420D-13 0.47966472D-13 0.13482515D-12 0.71524362D-14 0.28758412D-13 0.24025000D-13 0.70029799D-14
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# kpt# 8 kpt= -0.250000 0.250000 0.000000
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0.00000000D+00 0.75837513D-13 0.94573085D-13 0.44596493D-13 0.40736510D-13 0.20744803D-13 0.79205817D-14 0.00000000D+00
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# kpt# 9 kpt= 0.000000 0.500000 0.000000
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0.00000000D+00 0.00000000D+00 0.17997357D-12 0.15541070D-12 0.21173243D-12 0.26019121D-13 0.17532208D-13 0.00000000D+00
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# kpt# 10 kpt= 0.250000 0.500000 0.000000
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0.00000000D+00 0.34685576D-13 0.30446041D-13 0.11167912D-12 0.60609661D-14 0.29223955D-13 0.23326110D-13 0.65927946D-14
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# kpt# 11 kpt= 0.500000 0.500000 0.000000
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0.00000000D+00 0.00000000D+00 0.15598236D-12 0.14448669D-12 0.20444869D-12 0.27557172D-13 0.90572354D-14 0.00000000D+00
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# kpt# 12 kpt= -0.250000 0.500000 0.000000
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0.00000000D+00 0.34337411D-13 0.29602094D-13 0.11225691D-12 0.58027927D-14 0.28693831D-13 0.22039157D-13 0.64787571D-14
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# kpt# 13 kpt= 0.000000 -0.250000 0.000000
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0.00000000D+00 0.73224588D-13 0.97618701D-13 0.34955424D-13 0.39754043D-13 0.17735894D-13 0.10183847D-13 0.00000000D+00
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# kpt# 14 kpt= 0.250000 -0.250000 0.000000
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0.00000000D+00 0.74632480D-13 0.82310882D-13 0.41879248D-13 0.50444659D-13 0.24160420D-13 0.73748692D-14 0.00000000D+00
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# kpt# 15 kpt= 0.500000 -0.250000 0.000000
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0.00000000D+00 0.46813507D-13 0.46496759D-13 0.12276830D-12 0.72044290D-14 0.26238975D-13 0.23583968D-13 0.72323259D-14
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# kpt# 16 kpt= -0.250000 -0.250000 0.000000
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0.00000000D+00 0.51628310D-13 0.48892424D-13 0.15192714D-12 0.10453575D-13 0.27337733D-13 0.22672973D-13 0.11215871D-13
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# kpt# 17 kpt= 0.000000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.87391640D-13 0.24625875D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
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# kpt# 18 kpt= 0.250000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.79073001D-13 0.22311087D-13 0.28418633D-13 0.11089764D-13 0.14737639D-13 0.00000000D+00
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# kpt# 19 kpt= 0.500000 0.000000 0.250000
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0.00000000D+00 0.00000000D+00 0.23891301D-12 0.16679365D-12 0.20632263D-12 0.23669204D-13 0.17143796D-13 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.74193307D-13 0.21219673D-13 0.25123965D-13 0.11322913D-13 0.16358660D-13 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.11024569D-12 0.17139448D-13 0.19791053D-13 0.10634427D-13 0.19735978D-13 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.89440814D-13 0.65428880D-13 0.54152223D-13 0.43942252D-13 0.41698240D-13 0.15250244D-13 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.90751410D-13 0.45279767D-13 0.35040232D-13 0.37648124D-13 0.31723695D-13 0.16938293D-13 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.12644197D-12 0.25722334D-13 0.17667301D-13 0.76752992D-14 0.21576955D-13 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.89349592D-13 0.61309587D-13 0.11153855D-12 0.24040433D-13 0.19307307D-13 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.94544930D-13 0.41680100D-13 0.35893840D-13 0.54097290D-13 0.35231948D-13 0.16533773D-13 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.93150547D-13 0.60054452D-13 0.96370777D-13 0.14620853D-13 0.10100644D-13 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.88640563D-13 0.40293870D-13 0.35609408D-13 0.52601879D-13 0.32763561D-13 0.16006373D-13 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10830886D-12 0.17209441D-13 0.19229562D-13 0.10427924D-13 0.20978331D-13 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10323256D-12 0.25937281D-13 0.17425560D-13 0.75385351D-14 0.19116659D-13 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.96614793D-13 0.43355735D-13 0.34959750D-13 0.39278654D-13 0.34079708D-13 0.17435576D-13 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.10010526D-12 0.62117203D-13 0.49253345D-13 0.44070604D-13 0.37146549D-13 0.15033292D-13 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12029923D-12 0.11252136D-12 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.18128082D-13 0.16662042D-13 0.10618855D-13 0.14579805D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.82347862D-13 0.13495474D-12 0.93666365D-13 0.97550376D-13 0.38584484D-13 0.14059993D-13
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.18401249D-13 0.16907181D-13 0.10694637D-13 0.16425632D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.16173298D-13 0.14203400D-13 0.84807218D-14 0.12799181D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.57532287D-13 0.52369459D-13 0.30191797D-13 0.30199326D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.44328610D-13 0.36108470D-13 0.28608636D-13 0.28616005D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.18900447D-13 0.17904903D-13 0.52383768D-14 0.78269189D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.50656338D-13 0.49844797D-13 0.46457593D-13 0.45522905D-13 0.42274072D-13 0.16756410D-13
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.38317915D-13 0.34775220D-13 0.20045714D-13 0.20051157D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.46516061D-13 0.64488440D-13 0.51453961D-13 0.54332201D-13 0.17904277D-13 0.11965463D-13
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.36633545D-13 0.33193830D-13 0.19398981D-13 0.19403409D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.16090169D-13 0.14129644D-13 0.87486947D-14 0.13398348D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19802883D-13 0.18764332D-13 0.54720369D-14 0.88443007D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.41070467D-13 0.33931876D-13 0.27792772D-13 0.27799716D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.53547702D-13 0.49960385D-13 0.28329497D-13 0.28337639D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.87373180D-13 0.24569652D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.79115769D-13 0.21975125D-13 0.28104612D-13 0.11149252D-13 0.16331035D-13 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.23196694D-12 0.16431762D-12 0.20501863D-12 0.23616885D-13 0.16525406D-13 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.74230817D-13 0.21857025D-13 0.26484551D-13 0.10933565D-13 0.15208059D-13 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.11032035D-12 0.17062562D-13 0.19875619D-13 0.10883336D-13 0.20661384D-13 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.89862478D-13 0.63010084D-13 0.52749789D-13 0.41895186D-13 0.37420245D-13 0.14937764D-13 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.90906379D-13 0.44801758D-13 0.35499184D-13 0.38552680D-13 0.34736890D-13 0.17031145D-13 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.12665609D-12 0.26053725D-13 0.17566472D-13 0.76529262D-14 0.19350830D-13 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.89389626D-13 0.61212879D-13 0.11153869D-12 0.24044812D-13 0.19309120D-13 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.94839972D-13 0.42027088D-13 0.36335455D-13 0.53129778D-13 0.33056103D-13 0.16635251D-13 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.93948811D-13 0.59973800D-13 0.96376071D-13 0.14629581D-13 0.10304636D-13 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.89067819D-13 0.41205971D-13 0.35856720D-13 0.54285262D-13 0.34855278D-13 0.16035063D-13 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10833848D-12 0.17289492D-13 0.19235427D-13 0.10176246D-13 0.19880799D-13 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10303154D-12 0.25060001D-13 0.16971051D-13 0.77384974D-14 0.20601176D-13 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.96161230D-13 0.43720629D-13 0.34580713D-13 0.38354180D-13 0.31175869D-13 0.17340842D-13 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.98869563D-13 0.61264943D-13 0.49417509D-13 0.45695462D-13 0.41392377D-13 0.15212392D-13 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 300.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.64752015D-13 0.62172512D-13 0.31066335D-13 0.21898983D-13 0.12480154D-13 0.70045080D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.15931894D-12 0.23088349D-12 0.38288976D-12 0.24517136D-13 0.10728707D-13 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.64493027D-13 0.58703283D-13 0.30905420D-13 0.24122109D-13 0.13848911D-13 0.68077802D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.56384247D-13 0.68834206D-13 0.27772098D-13 0.31391083D-13 0.13371359D-13 0.77457341D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.43271673D-13 0.37920376D-13 0.11502570D-12 0.77350371D-14 0.21035341D-13 0.16919571D-13 0.84042513D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.35482082D-13 0.35827266D-13 0.97131091D-13 0.52509084D-14 0.21401898D-13 0.18274719D-13 0.53721184D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.58050687D-13 0.70073127D-13 0.34396172D-13 0.31729346D-13 0.15975557D-13 0.57715285D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.14167429D-12 0.12111841D-12 0.16677894D-12 0.15985570D-13 0.13142339D-13 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.26829812D-13 0.22933683D-13 0.83562038D-13 0.44475244D-14 0.22625560D-13 0.18075734D-13 0.50352291D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.12480880D-12 0.11284171D-12 0.15981780D-12 0.17079729D-13 0.68411890D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.26609586D-13 0.22440146D-13 0.83806642D-13 0.43056551D-14 0.22311951D-13 0.17293933D-13 0.49695136D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.56341367D-13 0.73189247D-13 0.27394965D-13 0.30697538D-13 0.13517121D-13 0.75004275D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.57609872D-13 0.63122535D-13 0.32813810D-13 0.37341016D-13 0.17903429D-13 0.54572841D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.35815736D-13 0.34928979D-13 0.90729035D-13 0.52791855D-14 0.20008238D-13 0.17995430D-13 0.55077948D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.40127113D-13 0.36803941D-13 0.11122987D-12 0.77237713D-14 0.20597728D-13 0.17115614D-13 0.85431222D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.68611104D-13 0.21354932D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.60638784D-13 0.16944563D-13 0.21330222D-13 0.82567476D-14 0.11243218D-13 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.18247867D-12 0.12308294D-12 0.16104547D-12 0.18352381D-13 0.12714209D-13 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.57656851D-13 0.16166988D-13 0.19206278D-13 0.84525396D-14 0.12556572D-13 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.83569367D-13 0.12930194D-13 0.14844749D-13 0.78927937D-14 0.15053619D-13 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.67752671D-13 0.47974952D-13 0.39297201D-13 0.24568022D-13 0.32424811D-13 0.11824668D-13 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.68575177D-13 0.33087688D-13 0.25656980D-13 0.21449823D-13 0.24384589D-13 0.13185436D-13 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.92952648D-13 0.19554571D-13 0.13266444D-13 0.56570511D-14 0.16613058D-13 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.70022749D-13 0.46487877D-13 0.89323950D-13 0.18560310D-13 0.14557393D-13 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.71388370D-13 0.31694300D-13 0.26947894D-13 0.29511557D-13 0.27919751D-13 0.12845216D-13 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.72528326D-13 0.45142995D-13 0.77040209D-13 0.11211568D-13 0.77091806D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.67776088D-13 0.30812585D-13 0.26809210D-13 0.28722840D-13 0.25732352D-13 0.12530356D-13 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.82461394D-13 0.12943742D-13 0.14538139D-13 0.78546948D-14 0.16051979D-13 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.79766422D-13 0.19802994D-13 0.13164533D-13 0.55634353D-14 0.14653313D-13 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.72029432D-13 0.31901140D-13 0.25723109D-13 0.22174131D-13 0.26645225D-13 0.13519501D-13 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.74231293D-13 0.45917201D-13 0.36496588D-13 0.24508914D-13 0.28487924D-13 0.11632486D-13 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.97284972D-13 0.90986401D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14355750D-13 0.13034884D-13 0.82506550D-14 0.11525050D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.62907002D-13 0.10514661D-12 0.74612614D-13 0.77878603D-13 0.30594838D-13 0.10732909D-13
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14529824D-13 0.13183129D-13 0.82915875D-14 0.12648463D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12404069D-13 0.10697444D-13 0.65169433D-14 0.98433804D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.42710244D-13 0.38676857D-13 0.22755873D-13 0.22761775D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.33033376D-13 0.26383250D-13 0.21721478D-13 0.21727144D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14617716D-13 0.13627614D-13 0.40207558D-14 0.61081278D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.39223160D-13 0.39157949D-13 0.37217993D-13 0.36431106D-13 0.33243762D-13 0.13099419D-13
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.29639076D-13 0.26571564D-13 0.15622577D-13 0.15626858D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.35958433D-13 0.49917343D-13 0.41645725D-13 0.44029444D-13 0.14304170D-13 0.94749337D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.28623129D-13 0.25657804D-13 0.15227659D-13 0.15231265D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12342693D-13 0.10646143D-13 0.66679333D-14 0.10180011D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15153926D-13 0.14119886D-13 0.41546002D-14 0.67055499D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.31225158D-13 0.25223533D-13 0.21248635D-13 0.21254050D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.40582504D-13 0.37362776D-13 0.21683681D-13 0.21690040D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.68598602D-13 0.21296461D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.60659400D-13 0.16588332D-13 0.20815866D-13 0.83599855D-14 0.12563404D-13 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.17833643D-12 0.12170477D-12 0.16030964D-12 0.18324605D-13 0.12342419D-13 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.57671672D-13 0.16657484D-13 0.20156156D-13 0.81829699D-14 0.11517876D-13 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.83614390D-13 0.12861423D-13 0.14905691D-13 0.81012186D-14 0.15868771D-13 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.68204664D-13 0.46449932D-13 0.38371698D-13 0.23619595D-13 0.28663913D-13 0.11569395D-13 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.68744575D-13 0.32724121D-13 0.26011402D-13 0.21875744D-13 0.27052679D-13 0.13270739D-13 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.93122537D-13 0.19946787D-13 0.13283278D-13 0.56101641D-14 0.14758254D-13 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.70053801D-13 0.46434479D-13 0.89323986D-13 0.18562858D-13 0.14558506D-13 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.71499025D-13 0.31822999D-13 0.27214803D-13 0.28977626D-13 0.25923656D-13 0.12923106D-13 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.73032357D-13 0.45103517D-13 0.77044653D-13 0.11216081D-13 0.78410256D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.68028189D-13 0.31434987D-13 0.26917483D-13 0.29408797D-13 0.27666648D-13 0.12534405D-13 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.82463529D-13 0.13006999D-13 0.14530720D-13 0.76461024D-14 0.15127878D-13 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.79587208D-13 0.19139882D-13 0.12881080D-13 0.56949141D-14 0.16030276D-13 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.71708662D-13 0.32194617D-13 0.25410850D-13 0.21742671D-13 0.24053897D-13 0.13432524D-13 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.73353138D-13 0.45607097D-13 0.36777151D-13 0.25383413D-13 0.32222437D-13 0.11805137D-13 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 400.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.51885055D-13 0.49465388D-13 0.25030794D-13 0.17719630D-13 0.10002911D-13 0.55055480D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.12921329D-12 0.17823107D-12 0.30109394D-12 0.17890333D-13 0.84249884D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.51861689D-13 0.47252840D-13 0.24943744D-13 0.19151850D-13 0.10856290D-13 0.53696770D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.45031126D-13 0.54728474D-13 0.22362455D-13 0.24940862D-13 0.10597567D-13 0.60333043D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.34271169D-13 0.29714010D-13 0.88767392D-13 0.60628722D-14 0.16467124D-13 0.13390606D-13 0.66784081D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.28295392D-13 0.28110348D-13 0.74898718D-13 0.41044281D-14 0.16699906D-13 0.14461512D-13 0.42698395D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.46187111D-13 0.54625396D-13 0.27498227D-13 0.25525406D-13 0.12741432D-13 0.44906260D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.11448737D-12 0.97104445D-13 0.13417571D-12 0.11564684D-13 0.10298363D-13 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.21465233D-13 0.18069734D-13 0.65658460D-13 0.34730926D-14 0.18023392D-13 0.14428484D-13 0.39926614D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.10174419D-12 0.90456271D-13 0.12809330D-12 0.12394741D-13 0.53786315D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.21315082D-13 0.17753467D-13 0.65755222D-13 0.33857119D-14 0.17828117D-13 0.13926327D-13 0.39519165D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.44986451D-13 0.57443035D-13 0.22124909D-13 0.24499791D-13 0.10692033D-13 0.58694881D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.46097324D-13 0.50318109D-13 0.26520884D-13 0.29047269D-13 0.13923371D-13 0.42850950D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.28487890D-13 0.27504294D-13 0.71044479D-13 0.41217343D-14 0.15861166D-13 0.14269604D-13 0.43563685D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.32228695D-13 0.29012583D-13 0.86652777D-13 0.60558512D-14 0.16212646D-13 0.13477130D-13 0.67580801D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.55077671D-13 0.18554830D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.48120073D-13 0.13484842D-13 0.16725935D-13 0.64671442D-14 0.89343847D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.14511145D-12 0.95816831D-13 0.12908106D-12 0.14630895D-13 0.99264065D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.46171995D-13 0.12902718D-13 0.15255463D-13 0.66289010D-14 0.10003456D-13 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.66011080D-13 0.10272714D-13 0.11652763D-13 0.61729831D-14 0.11962850D-13 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.53461801D-13 0.37336718D-13 0.30401065D-13 0.17282119D-13 0.26014993D-13 0.94754324D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.54022308D-13 0.25740727D-13 0.19964685D-13 0.15172299D-13 0.19437553D-13 0.10588061D-13 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.72060708D-13 0.15592278D-13 0.10417056D-13 0.44146739D-14 0.13240937D-13 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.56459354D-13 0.36713091D-13 0.72862892D-13 0.14755872D-13 0.11462840D-13 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.56088363D-13 0.25112260D-13 0.21210318D-13 0.20486753D-13 0.22592901D-13 0.10292434D-13 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.58284988D-13 0.35496631D-13 0.62773041D-13 0.88672201D-14 0.61055173D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.53705508D-13 0.24508039D-13 0.21138461D-13 0.19984386D-13 0.20734341D-13 0.10091027D-13 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.65323188D-13 0.10263756D-13 0.11470511D-13 0.61978290D-14 0.12770106D-13 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.63866654D-13 0.15826947D-13 0.10376130D-13 0.43460997D-14 0.11671432D-13 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.56246214D-13 0.24922449D-13 0.20072649D-13 0.15596169D-13 0.21439051D-13 0.10824692D-13 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.57762514D-13 0.35918120D-13 0.28599543D-13 0.17121410D-13 0.22698055D-13 0.93109738D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.79852903D-13 0.74667332D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11631926D-13 0.10488168D-13 0.66057475D-14 0.93370694D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.50149423D-13 0.84596099D-13 0.60665944D-13 0.63387215D-13 0.24869904D-13 0.85251939D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11748340D-13 0.10582963D-13 0.66285293D-14 0.10060652D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.98824610D-14 0.84407992D-14 0.51924191D-14 0.78541172D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.33346978D-13 0.30149917D-13 0.17908627D-13 0.17913319D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.25834443D-13 0.20457136D-13 0.17164558D-13 0.17169017D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11706619D-13 0.10815047D-13 0.32008522D-14 0.49125702D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.31463012D-13 0.31636431D-13 0.30306661D-13 0.29642280D-13 0.26808823D-13 0.10530712D-13
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.23616373D-13 0.21032750D-13 0.12501587D-13 0.12504984D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.28828481D-13 0.40012316D-13 0.34127188D-13 0.36080517D-13 0.11618771D-13 0.76591657D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.22968223D-13 0.20470432D-13 0.12247952D-13 0.12250878D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.98346095D-14 0.84022635D-14 0.52836588D-14 0.80574383D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12049654D-13 0.11122617D-13 0.32834445D-14 0.52883187D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.24739549D-13 0.19767505D-13 0.16868533D-13 0.16872835D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.32111061D-13 0.29355421D-13 0.17239305D-13 0.17244365D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.55068924D-13 0.18498429D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.48130101D-13 0.13155059D-13 0.16202487D-13 0.65743645D-14 0.10020284D-13 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.14244156D-12 0.94965132D-13 0.12864486D-12 0.14615511D-13 0.96811322D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.46176828D-13 0.13288476D-13 0.15955807D-13 0.64300519D-14 0.91103269D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.66039596D-13 0.10213557D-13 0.11698115D-13 0.63446176D-14 0.12656179D-13 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.53877882D-13 0.36275855D-13 0.29732081D-13 0.16676388D-13 0.22821197D-13 0.92665490D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.54179658D-13 0.25452502D-13 0.20246220D-13 0.15449406D-13 0.21706543D-13 0.10661566D-13 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.72196232D-13 0.15974121D-13 0.10474372D-13 0.43647689D-14 0.11715047D-13 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.56483582D-13 0.36681114D-13 0.72862883D-13 0.14757445D-13 0.11463578D-13 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.56122555D-13 0.25146735D-13 0.21387363D-13 0.20115875D-13 0.20866230D-13 0.10351970D-13 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.58623086D-13 0.35475851D-13 0.62776658D-13 0.88696661D-14 0.61962289D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.53865045D-13 0.24959425D-13 0.21185793D-13 0.20396407D-13 0.22415728D-13 0.10085951D-13 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.65316241D-13 0.10314723D-13 0.11459565D-13 0.60264409D-14 0.12003313D-13 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.63713662D-13 0.15310751D-13 0.10183813D-13 0.44405936D-14 0.12872731D-13 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.56006202D-13 0.25162798D-13 0.19816028D-13 0.15317117D-13 0.19223411D-13 0.10749919D-13 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.57105327D-13 0.35827409D-13 0.28891873D-13 0.17718880D-13 0.25871053D-13 0.94652675D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 500.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.42936756D-13 0.40711891D-13 0.20798333D-13 0.14755655D-13 0.82821730D-14 0.45106254D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.10795774D-12 0.14416167D-12 0.24647652D-12 0.14087895D-13 0.68814692D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.43025427D-13 0.39207638D-13 0.20751576D-13 0.15738724D-13 0.88537452D-14 0.44093336D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.37231788D-13 0.45112695D-13 0.18588084D-13 0.20528411D-13 0.87079143D-14 0.49198764D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.28166182D-13 0.24268878D-13 0.71929022D-13 0.49658121D-14 0.13430790D-13 0.10999220D-13 0.54983042D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.23371978D-13 0.22981645D-13 0.60649017D-13 0.33566970D-14 0.13588753D-13 0.11877737D-13 0.35161890D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.38088610D-13 0.44448808D-13 0.22749610D-13 0.21207495D-13 0.10519772D-13 0.36602063D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.95298830D-13 0.80352607D-13 0.11112636D-12 0.90630038D-14 0.84011107D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.17758824D-13 0.14807447D-13 0.53732850D-13 0.28377368D-14 0.14839878D-13 0.11902947D-13 0.32833502D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.85121344D-13 0.74797154D-13 0.10587935D-12 0.97288309D-14 0.43946978D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.17649254D-13 0.14588249D-13 0.53759518D-13 0.27794020D-14 0.14710359D-13 0.11559326D-13 0.32562066D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.37188714D-13 0.46938916D-13 0.18428302D-13 0.20227754D-13 0.87738004D-14 0.48008642D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.38163270D-13 0.41562284D-13 0.22108879D-13 0.23591160D-13 0.11302460D-13 0.35133891D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.23489903D-13 0.22539614D-13 0.58104368D-13 0.33681598D-14 0.13043508D-13 0.11736238D-13 0.35755623D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.26743155D-13 0.23791207D-13 0.70648348D-13 0.49610501D-14 0.13271542D-13 0.11032308D-13 0.55468506D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45561698D-13 0.16297441D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39556348D-13 0.11077695D-13 0.13649913D-13 0.52813733D-14 0.73642720D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.11968588D-12 0.77921288D-13 0.10674167D-12 0.12052935D-13 0.80882910D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.38193676D-13 0.10624852D-13 0.12562321D-13 0.54171748D-14 0.82546328D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.54157382D-13 0.84442120D-14 0.95220111D-14 0.50375129D-14 0.98617090D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.43821676D-13 0.30397668D-13 0.24659159D-13 0.13429616D-13 0.21559608D-13 0.78478490D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.44234220D-13 0.20964485D-13 0.16258056D-13 0.11811858D-13 0.16046624D-13 0.87805189D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.58410611D-13 0.12835871D-13 0.85125298D-14 0.35999884D-14 0.10923619D-13 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.46942832D-13 0.30109590D-13 0.60985291D-13 0.12133947D-13 0.93853513D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.45804043D-13 0.20650257D-13 0.17374818D-13 0.15788672D-13 0.18802212D-13 0.85198550D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.48368094D-13 0.29040343D-13 0.52502345D-13 0.72646517D-14 0.50143006D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.44113334D-13 0.20207598D-13 0.17336204D-13 0.15431344D-13 0.17217636D-13 0.83820697D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.53697044D-13 0.84268087D-14 0.94051906D-14 0.50866378D-14 0.10530768D-13 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.52900538D-13 0.13044599D-13 0.84998905D-14 0.35468218D-14 0.96332106D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.45783958D-13 0.20354539D-13 0.16375046D-13 0.12095920D-13 0.17798083D-13 0.89579406D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.46905764D-13 0.29342319D-13 0.23394559D-13 0.13223576D-13 0.18739087D-13 0.77066198D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.67088362D-13 0.62723747D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.96951680D-14 0.87043673D-14 0.54631487D-14 0.77849593D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.41459065D-13 0.70282810D-13 0.50645136D-13 0.52941076D-13 0.20789983D-13 0.70226823D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.97776030D-14 0.87688118D-14 0.54762520D-14 0.82812415D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.81574646D-14 0.69277007D-14 0.42841083D-14 0.64887691D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.27161984D-13 0.24547129D-13 0.14657319D-13 0.14661165D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.21061668D-13 0.16606078D-13 0.14083845D-13 0.14087478D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.96953136D-14 0.89068380D-14 0.26393410D-14 0.40776561D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.26094259D-13 0.26344606D-13 0.25307665D-13 0.24739005D-13 0.22268155D-13 0.87315322D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19451807D-13 0.17256499D-13 0.10325981D-13 0.10328756D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.23905363D-13 0.33165429D-13 0.28612334D-13 0.30238079D-13 0.96858567D-14 0.63674610D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19010955D-13 0.16886510D-13 0.10152727D-13 0.10155153D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.81184995D-14 0.68970846D-14 0.43431131D-14 0.66202505D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.99304787D-14 0.91140954D-14 0.26940781D-14 0.43308133D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.20345376D-13 0.16158907D-13 0.13884367D-13 0.13887893D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.26389748D-13 0.24024680D-13 0.14206958D-13 0.14211112D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45555250D-13 0.16244503D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39561143D-13 0.10784896D-13 0.13163725D-13 0.53822915D-14 0.82738654D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.11783783D-12 0.77347563D-13 0.10646781D-12 0.12043996D-13 0.79133200D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.38193906D-13 0.10934015D-13 0.13106403D-13 0.52621997D-14 0.74861806D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.54176759D-13 0.83938288D-14 0.95574224D-14 0.51812758D-14 0.10454872D-13 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.44192256D-13 0.29603562D-13 0.24142781D-13 0.12984136D-13 0.18831412D-13 0.76733834D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.44374990D-13 0.20727648D-13 0.16489353D-13 0.12018826D-13 0.17985053D-13 0.88437367D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.58521814D-13 0.13185889D-13 0.85824672D-14 0.35526011D-14 0.96465723D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.46962333D-13 0.30088962D-13 0.60985260D-13 0.12134987D-13 0.93858779D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.45804536D-13 0.20642118D-13 0.17501593D-13 0.15500651D-13 0.17314103D-13 0.85669560D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.48609442D-13 0.29028805D-13 0.52505323D-13 0.72660468D-14 0.50808479D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.44221957D-13 0.20553878D-13 0.17354616D-13 0.15723190D-13 0.18671406D-13 0.83734563D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.53686953D-13 0.84685325D-14 0.93936352D-14 0.49431366D-14 0.98848206D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.52769446D-13 0.12633435D-13 0.83597773D-14 0.36193463D-14 0.10676149D-13 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.45595019D-13 0.20556159D-13 0.16159807D-13 0.11888400D-13 0.15898104D-13 0.88937656D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.46388639D-13 0.29348833D-13 0.23671047D-13 0.13680937D-13 0.21450565D-13 0.78426009D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 600.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.36486471D-13 0.34452759D-13 0.17729010D-13 0.12592859D-13 0.70418427D-14 0.38109390D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.92427487D-13 0.12067021D-12 0.20801922D-12 0.11609036D-13 0.57955314D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.36628758D-13 0.33374167D-13 0.17705289D-13 0.13304286D-13 0.74471959D-14 0.37312528D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.31638026D-13 0.38253331D-13 0.15854961D-13 0.17381150D-13 0.73640116D-14 0.41454440D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.23829776D-13 0.20450362D-13 0.60333462D-13 0.41967369D-14 0.11302822D-13 0.93020227D-14 0.46565247D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.19847638D-13 0.19380034D-13 0.50843403D-13 0.28343083D-14 0.11416181D-13 0.10044227D-13 0.29785667D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.32306201D-13 0.37352627D-13 0.19340960D-13 0.18083959D-13 0.89286873D-14 0.30834143D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.81322876D-13 0.68263210D-13 0.94401234D-13 0.74444979D-14 0.70695418D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.15093898D-13 0.12504716D-13 0.45343814D-13 0.23941427D-14 0.12559546D-13 0.10090209D-13 0.27788207D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.72869099D-13 0.63492268D-13 0.89842576D-13 0.79997165D-14 0.37011860D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.15009639D-13 0.12343468D-13 0.45334950D-13 0.23529481D-14 0.12468951D-13 0.98423409D-14 0.27596803D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.31597602D-13 0.39556690D-13 0.15741737D-13 0.17164458D-13 0.74126938D-14 0.40537556D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.32460311D-13 0.35298685D-13 0.18900565D-13 0.19794733D-13 0.94790058D-14 0.29718964D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.19923016D-13 0.19038855D-13 0.49048329D-13 0.28423057D-14 0.11040009D-13 0.99342225D-14 0.30217281D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.22781943D-13 0.20104604D-13 0.59512965D-13 0.41933162D-14 0.11197537D-13 0.93073023D-14 0.46874374D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.38679462D-13 0.14484723D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.33454305D-13 0.93323538D-14 0.11489205D-13 0.44502484D-14 0.62451566D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10155332D-12 0.65463008D-13 0.90619105D-13 0.10204793D-13 0.68047581D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.32447225D-13 0.89675889D-14 0.10642764D-13 0.45665393D-14 0.70037277D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45763800D-13 0.71237368D-14 0.80241294D-14 0.42431509D-14 0.83641664D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.37002826D-13 0.25572389D-13 0.20693140D-13 0.11011056D-13 0.18344927D-13 0.66753811D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.37324297D-13 0.17645966D-13 0.13681779D-13 0.96919717D-14 0.13620282D-13 0.74750030D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.48949648D-13 0.10834028D-13 0.71730060D-14 0.30316777D-14 0.92646871D-14 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.40033695D-13 0.25433580D-13 0.52223391D-13 0.10260586D-13 0.79195666D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.38561313D-13 0.17479448D-13 0.14671235D-13 0.12873971D-13 0.16034285D-13 0.72426036D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.41199442D-13 0.24492519D-13 0.44936963D-13 0.61265582D-14 0.42387893D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.37291374D-13 0.17138012D-13 0.14650609D-13 0.12600646D-13 0.14664912D-13 0.71431205D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45437218D-13 0.71036363D-14 0.79448157D-14 0.43012988D-14 0.89321552D-14 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45013432D-13 0.11016944D-13 0.71744541D-14 0.29886627D-14 0.81762715D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.38471462D-13 0.17166065D-13 0.13796875D-13 0.98997341D-14 0.15161692D-13 0.76142845D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.39346613D-13 0.24743835D-13 0.19748162D-13 0.10792697D-13 0.15908450D-13 0.65525770D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.57585294D-13 0.53835447D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.82810354D-14 0.74135016D-14 0.46403333D-14 0.66508533D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.35244833D-13 0.59925462D-13 0.43274869D-13 0.45245219D-13 0.17796163D-13 0.59519752D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.83422879D-14 0.74595680D-14 0.46479547D-14 0.70094689D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.69250263D-14 0.58591915D-14 0.36342417D-14 0.55104916D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.22840724D-13 0.20641134D-13 0.12365035D-13 0.12368276D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17720677D-13 0.13938172D-13 0.11901376D-13 0.11904424D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.82492060D-14 0.75498657D-14 0.22379937D-14 0.34733246D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.22223665D-13 0.22493900D-13 0.21622670D-13 0.21128333D-13 0.18966548D-13 0.74288495D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.16467659D-13 0.14572795D-13 0.87591854D-14 0.87615153D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.20358995D-13 0.28233797D-13 0.24511798D-13 0.25892127D-13 0.82662151D-14 0.54250490D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.16151334D-13 0.14315736D-13 0.86344987D-14 0.86365577D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.68922558D-14 0.58338863D-14 0.36744887D-14 0.56001612D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.84193846D-14 0.76977866D-14 0.22763743D-14 0.36535820D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17223402D-13 0.13629157D-13 0.11758949D-13 0.11761921D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.22331348D-13 0.20275321D-13 0.12043756D-13 0.12047262D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.38674486D-13 0.14435483D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.33456331D-13 0.90748339D-14 0.11047486D-13 0.45428226D-14 0.70228809D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.10020099D-12 0.65050859D-13 0.90439084D-13 0.10199443D-13 0.66724426D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.32445218D-13 0.92213980D-14 0.11083121D-13 0.44406322D-14 0.63348000D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45777765D-13 0.70805175D-14 0.80528992D-14 0.43660607D-14 0.88787731D-14 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.37332045D-13 0.24946106D-13 0.20275708D-13 0.10658096D-13 0.15981272D-13 0.65265027D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.37449677D-13 0.17445741D-13 0.13877209D-13 0.98578458D-14 0.15299312D-13 0.75299839D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.49043372D-13 0.11148552D-13 0.72452390D-14 0.29880066D-14 0.81738491D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.40049866D-13 0.25419487D-13 0.52223350D-13 0.10261315D-13 0.79199634D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.38546019D-13 0.17451072D-13 0.14767348D-13 0.12637503D-13 0.14738993D-13 0.72811387D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.41380662D-13 0.24485975D-13 0.44939465D-13 0.61273780D-14 0.42901616D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.37369795D-13 0.17415485D-13 0.14654189D-13 0.12826192D-13 0.15933201D-13 0.71332059D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.45426176D-13 0.71385382D-14 0.79335859D-14 0.41785998D-14 0.83776348D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.44899614D-13 0.10680741D-13 0.70667308D-14 0.30469940D-14 0.90896709D-14 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.38316805D-13 0.17338954D-13 0.13612470D-13 0.97339281D-14 0.13511494D-13 0.75585635D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.38923496D-13 0.24796471D-13 0.20002946D-13 0.11164361D-13 0.18258297D-13 0.66728679D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 700.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.31660976D-13 0.29800523D-13 0.15423062D-13 0.10961364D-13 0.61135985D-14 0.32950461D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.80677623D-13 0.10360778D-12 0.17967289D-12 0.98664159D-14 0.49966631D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.31828245D-13 0.28993847D-13 0.15413163D-13 0.11498266D-13 0.64141112D-14 0.32298767D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.27462120D-13 0.33152442D-13 0.13801872D-13 0.15043480D-13 0.63679212D-14 0.35781690D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.20616166D-13 0.17643726D-13 0.51902165D-13 0.36291155D-14 0.97406743D-14 0.80451001D-14 0.40311502D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.17220106D-13 0.16729856D-13 0.43718681D-13 0.24496228D-14 0.98256913D-14 0.86865039D-14 0.25790891D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.28003504D-13 0.32159628D-13 0.16795876D-13 0.15737811D-13 0.77427564D-14 0.26612160D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.70788370D-13 0.59216080D-13 0.81857085D-13 0.63125837D-14 0.60915092D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.13102098D-13 0.10804899D-13 0.39163169D-13 0.20677164D-14 0.10863322D-13 0.87390061D-14 0.24046324D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.63564910D-13 0.55036081D-13 0.77850562D-13 0.67885276D-14 0.31905979D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.13034674D-13 0.10680809D-13 0.39135467D-13 0.20373909D-14 0.10797230D-13 0.85525748D-14 0.23905297D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.27424519D-13 0.34125666D-13 0.13718369D-13 0.14880371D-13 0.64055194D-14 0.35044821D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.28195978D-13 0.30629835D-13 0.16482260D-13 0.17022110D-13 0.81478483D-14 0.25726739D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.17269576D-13 0.16455359D-13 0.42388990D-13 0.24554107D-14 0.95541713D-14 0.85975429D-14 0.26118935D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.19810912D-13 0.17381629D-13 0.51356701D-13 0.36265524D-14 0.96682314D-14 0.80351690D-14 0.40513958D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.33527878D-13 0.13013351D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28927509D-13 0.80297413D-14 0.99013239D-14 0.38394914D-14 0.54131435D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.88064620D-13 0.56353615D-13 0.78559899D-13 0.88292189D-14 0.58641497D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28150685D-13 0.77268472D-14 0.92167174D-14 0.39408564D-14 0.60720001D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39557110D-13 0.61385780D-14 0.69220564D-14 0.36600395D-14 0.72507313D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.31965593D-13 0.22042242D-13 0.17804935D-13 0.93409147D-14 0.15936976D-13 0.57978562D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.32226729D-13 0.15218055D-13 0.11796969D-13 0.82250737D-14 0.11812541D-13 0.64962267D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.42057224D-13 0.93366039D-14 0.61872754D-14 0.26150473D-14 0.80290059D-14 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34835516D-13 0.21976705D-13 0.45565776D-13 0.88694852D-14 0.68384032D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.33232426D-13 0.15128217D-13 0.12676787D-13 0.10879603D-13 0.13947127D-13 0.62870036D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.35820626D-13 0.21141460D-13 0.39194250D-13 0.52852759D-14 0.36642975D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.32236217D-13 0.14854350D-13 0.12666567D-13 0.10659592D-13 0.12746566D-13 0.62120827D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39314797D-13 0.61181223D-14 0.68658318D-14 0.37207106D-14 0.77427142D-14 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39112876D-13 0.94973016D-14 0.61960964D-14 0.25791195D-14 0.70911382D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.33115489D-13 0.14825534D-13 0.11906547D-13 0.83867319D-14 0.13182341D-13 0.66095280D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.33825542D-13 0.21365899D-13 0.17065705D-13 0.91258309D-14 0.13799840D-13 0.56896413D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.50321823D-13 0.47043604D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.72145681D-14 0.64455968D-14 0.40252527D-14 0.57941259D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.30609946D-13 0.52145146D-13 0.37689287D-13 0.39407785D-13 0.15526892D-13 0.51563546D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.72618335D-14 0.64798219D-14 0.40295897D-14 0.60642093D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.60079552D-14 0.50699890D-14 0.31502110D-14 0.47808162D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19674153D-13 0.17781483D-13 0.10675144D-13 0.10677936D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15269585D-13 0.11992625D-13 0.10287252D-13 0.10289871D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.71685501D-14 0.65431097D-14 0.19392845D-14 0.30196197D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19322930D-13 0.19591426D-13 0.18827936D-13 0.18392032D-13 0.16483028D-13 0.64515243D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14246927D-13 0.12586135D-13 0.75891289D-14 0.75911296D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17702210D-13 0.24540699D-13 0.21384054D-13 0.22577772D-13 0.71922794D-14 0.47150429D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14010117D-13 0.12399792D-13 0.74955796D-14 0.74973616D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.59797190D-14 0.50484659D-14 0.31787985D-14 0.48444837D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.72968500D-14 0.66532977D-14 0.19673933D-14 0.31536249D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14908427D-13 0.11768722D-13 0.10180921D-13 0.10183483D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.19324798D-13 0.17512967D-13 0.10435422D-13 0.10438446D-13 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.33523892D-13 0.12967627D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28927983D-13 0.78024327D-14 0.95011108D-14 0.39239824D-14 0.60902557D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.87031763D-13 0.56042914D-13 0.78437535D-13 0.88259975D-14 0.57596463D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28147560D-13 0.79403850D-14 0.95844255D-14 0.38353307D-14 0.54820933D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39567647D-13 0.61010226D-14 0.69461570D-14 0.37670476D-14 0.77035589D-14 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.32259794D-13 0.21529228D-13 0.17456036D-13 0.90481937D-14 0.13859463D-13 0.56684307D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.32338957D-13 0.15044989D-13 0.11965792D-13 0.83637837D-14 0.13287851D-13 0.65446674D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.42137975D-13 0.96183805D-14 0.62578488D-14 0.25750714D-14 0.70801351D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34849260D-13 0.21966647D-13 0.45565732D-13 0.88700188D-14 0.68387150D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.33209522D-13 0.15090077D-13 0.12752831D-13 0.10678813D-13 0.12805669D-13 0.63194102D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.35962206D-13 0.21137811D-13 0.39196394D-13 0.52857591D-14 0.37055350D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.32295463D-13 0.15084162D-13 0.12662102D-13 0.10843475D-13 0.13866117D-13 0.62018337D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39303686D-13 0.61479525D-14 0.68552174D-14 0.36138608D-14 0.72584803D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.39012680D-13 0.92152259D-14 0.61098581D-14 0.26276611D-14 0.79001610D-14 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.32985102D-13 0.14976521D-13 0.11745657D-13 0.82483777D-14 0.11729411D-13 0.65604991D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.33468950D-13 0.21441069D-13 0.17299157D-13 0.94392235D-14 0.15865669D-13 0.57969447D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 800.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.27932853D-13 0.26224901D-13 0.13636051D-13 0.96933060D-14 0.53960885D-14 0.29001323D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.71515181D-13 0.90697760D-13 0.15799211D-12 0.85768733D-14 0.43869542D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.28110456D-13 0.25601088D-13 0.13634794D-13 0.10112209D-13 0.56267511D-14 0.28452728D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.24238418D-13 0.29226022D-13 0.12210234D-13 0.13246651D-13 0.56035022D-14 0.31457422D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.18149360D-13 0.15501502D-13 0.45511314D-13 0.31935711D-14 0.85499041D-14 0.70807727D-14 0.35503430D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.15193630D-13 0.14705227D-13 0.38321575D-13 0.21549058D-14 0.86159186D-14 0.76449383D-14 0.22718947D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.24690081D-13 0.28209472D-13 0.14831465D-13 0.13918272D-13 0.68285342D-14 0.23395082D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.62603253D-13 0.52226648D-13 0.72158446D-13 0.54782660D-14 0.53458809D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.11563591D-13 0.95035585D-14 0.34436992D-13 0.18178186D-14 0.95591913D-14 0.76982085D-14 0.21172567D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.56299644D-13 0.48507864D-13 0.68596149D-13 0.58946841D-14 0.28007895D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.11507962D-13 0.94046849D-14 0.34399111D-13 0.17947521D-14 0.95093477D-14 0.75532556D-14 0.21065036D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.24203501D-13 0.29978741D-13 0.12146742D-13 0.13119613D-13 0.56335542D-14 0.30846277D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.24899934D-13 0.27029006D-13 0.14602325D-13 0.14916742D-13 0.71375275D-14 0.22668432D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.15226484D-13 0.14477383D-13 0.37299305D-13 0.21592145D-14 0.84129993D-14 0.75708092D-14 0.22977081D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.17509505D-13 0.15295620D-13 0.45140441D-13 0.31915852D-14 0.84986144D-14 0.70622656D-14 0.35637854D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.29549720D-13 0.11802024D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.25452188D-13 0.70309724D-14 0.86903283D-14 0.33733588D-14 0.47727105D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.77675979D-13 0.49427636D-13 0.69249636D-13 0.77711190D-14 0.51477579D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.24832550D-13 0.67730380D-14 0.81200631D-14 0.34630386D-14 0.53540702D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34800471D-13 0.53823504D-14 0.60805484D-14 0.32152966D-14 0.63935819D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.28108502D-13 0.19355262D-13 0.15613848D-13 0.81155678D-14 0.14074430D-13 0.51193336D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.28327281D-13 0.13369372D-13 0.10362044D-13 0.71477341D-14 0.10419352D-13 0.57385043D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.36832462D-13 0.81858257D-14 0.54345834D-14 0.22974726D-14 0.70771163D-14 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30801198D-13 0.19328313D-13 0.40364831D-13 0.78012557D-14 0.60113655D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.29166115D-13 0.13322358D-13 0.11150340D-13 0.94266685D-14 0.12326293D-13 0.55485200D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.31653743D-13 0.18579847D-13 0.34711250D-13 0.46414971D-14 0.32236167D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.28358063D-13 0.13095972D-13 0.11146452D-13 0.92429334D-14 0.11259946D-13 0.54901903D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34614294D-13 0.53624900D-14 0.60393673D-14 0.32755880D-14 0.68267690D-14 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34550084D-13 0.83281731D-14 0.54473549D-14 0.22667273D-14 0.62548354D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.29040344D-13 0.13038929D-13 0.10465125D-13 0.72792846D-14 0.11648833D-13 0.58332573D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.29633781D-13 0.18786882D-13 0.15015238D-13 0.79101212D-14 0.12174672D-13 0.50228154D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.44625152D-13 0.41717658D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.63858173D-14 0.56964498D-14 0.35503320D-14 0.51273972D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.27032100D-13 0.46111280D-13 0.33336082D-13 0.34856154D-13 0.13756172D-13 0.45442851D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.64233766D-14 0.57226348D-14 0.35526091D-14 0.53375980D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.53016683D-14 0.44652829D-14 0.27772992D-14 0.42179401D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17263149D-13 0.15604937D-13 0.93829553D-14 0.93854037D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.13401893D-13 0.10515726D-13 0.90501564D-14 0.90524479D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.63337425D-14 0.57693290D-14 0.17092806D-14 0.26680624D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17076972D-13 0.17335436D-13 0.16649483D-13 0.16260328D-13 0.14557271D-13 0.56950053D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12538871D-13 0.11063612D-13 0.66868560D-14 0.66886054D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15645447D-13 0.21682932D-13 0.18936209D-13 0.19984902D-13 0.63566562D-14 0.41640770D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12355520D-13 0.10923973D-13 0.66143035D-14 0.66158713D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.52768825D-14 0.44465798D-14 0.27982406D-14 0.42645476D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.64335271D-14 0.58540897D-14 0.17305773D-14 0.27711175D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.13130302D-13 0.10347524D-13 0.89679611D-14 0.89702088D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.17016855D-13 0.15400558D-13 0.91977192D-14 0.92003739D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.29546434D-13 0.11759505D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.25451754D-13 0.68287149D-14 0.83264861D-14 0.34506131D-14 0.53711998D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.76860314D-13 0.49184590D-13 0.69164548D-13 0.77692257D-14 0.50624466D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.24828873D-13 0.69566267D-14 0.84345771D-14 0.33724715D-14 0.48276147D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34808711D-13 0.53492769D-14 0.61012201D-14 0.33098850D-14 0.67970932D-14 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.28373499D-13 0.18922942D-13 0.15314873D-13 0.78652046D-14 0.12224877D-13 0.50050717D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.28428483D-13 0.13217155D-13 0.10510451D-13 0.72670932D-14 0.11732370D-13 0.57816977D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.36903276D-13 0.84392057D-14 0.55020277D-14 0.22608437D-14 0.62390728D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30813113D-13 0.19320893D-13 0.40364786D-13 0.78016605D-14 0.60116186D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.29139618D-13 0.13279691D-13 0.11212496D-13 0.92521369D-14 0.11308528D-13 0.55763771D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.31767869D-13 0.18577971D-13 0.34713118D-13 0.46417727D-14 0.32577323D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.28404439D-13 0.13291208D-13 0.11137470D-13 0.93983170D-14 0.12259474D-13 0.54800431D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34603481D-13 0.53884665D-14 0.60294305D-14 0.31811157D-14 0.63977629D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.34460779D-13 0.80861492D-14 0.53761495D-14 0.23081668D-14 0.69792092D-14 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.28927907D-13 0.13172770D-13 0.10322630D-13 0.71604151D-14 0.10353690D-13 0.57895851D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.29326362D-13 0.18872838D-13 0.15229406D-13 0.81812187D-14 0.14014138D-13 0.51193985D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 900.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.24974035D-13 0.23399068D-13 0.12214440D-13 0.86823478D-14 0.48263419D-14 0.25886489D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.64187331D-13 0.80608670D-13 0.14090860D-12 0.75853538D-14 0.39075063D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.25154227D-13 0.22903538D-13 0.12218770D-13 0.90180482D-14 0.50083580D-14 0.25414339D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.21680350D-13 0.26117240D-13 0.10943370D-13 0.11826035D-13 0.49998791D-14 0.28056419D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.16200672D-13 0.13816184D-13 0.40507280D-13 0.28492494D-14 0.76142728D-14 0.63193043D-14 0.31701131D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.13586708D-13 0.13111251D-13 0.34097907D-13 0.19221682D-14 0.76669742D-14 0.68225431D-14 0.20289090D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.22065848D-13 0.25110266D-13 0.13273058D-13 0.12469234D-13 0.61039612D-14 0.20865461D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.56078466D-13 0.46680624D-13 0.64461960D-13 0.48387678D-14 0.47600324D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.10342426D-13 0.84774986D-14 0.30713434D-13 0.16206206D-14 0.85283951D-14 0.68742255D-14 0.18901609D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.50487732D-13 0.43331795D-13 0.61261281D-13 0.52088716D-14 0.24942420D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.10295415D-13 0.83965296D-14 0.30670125D-13 0.16025974D-14 0.84897967D-14 0.67584752D-14 0.18817353D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.21647880D-13 0.26715892D-13 0.10893954D-13 0.11724356D-13 0.50245597D-14 0.27537136D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.22281909D-13 0.24173445D-13 0.13102660D-13 0.13267362D-13 0.63463893D-14 0.20253724D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.13608456D-13 0.12917525D-13 0.33288761D-13 0.19254512D-14 0.75111308D-14 0.67593215D-14 0.20497892D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.15678544D-13 0.13649846D-13 0.40252501D-13 0.28476675D-14 0.75772333D-14 0.62959174D-14 0.31790297D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.26395220D-13 0.10790606D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.22707504D-13 0.62458643D-14 0.77385955D-14 0.30066574D-14 0.42656012D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.69445757D-13 0.43995210D-13 0.61867051D-13 0.69344705D-14 0.45850774D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.22199888D-13 0.60216844D-14 0.72525277D-14 0.30869849D-14 0.47852605D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.31047545D-13 0.47869056D-14 0.54184591D-14 0.28655671D-14 0.57147898D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.25067521D-13 0.17245087D-13 0.13897400D-13 0.71772690D-14 0.12594745D-13 0.45803320D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.25255178D-13 0.11916856D-13 0.92348339D-14 0.63222684D-14 0.93154258D-14 0.51360535D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.32744383D-13 0.72793106D-14 0.48423974D-14 0.20478083D-14 0.63232117D-14 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27587555D-13 0.17239480D-13 0.36202908D-13 0.69576827D-14 0.53597739D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.25969585D-13 0.11895086D-13 0.99469527D-14 0.83201103D-14 0.11035426D-13 0.49622297D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28338823D-13 0.16562673D-13 0.31125776D-13 0.41344965D-14 0.28757629D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.25296729D-13 0.11703473D-13 0.99470617D-14 0.81624459D-14 0.10077581D-13 0.49155915D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30900477D-13 0.47680029D-14 0.53875326D-14 0.29241729D-14 0.61013374D-14 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30924471D-13 0.74066113D-14 0.48572689D-14 0.20209955D-14 0.55920401D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.25843172D-13 0.11632456D-13 0.93314391D-14 0.64329092D-14 0.10429094D-13 0.52170443D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.26350654D-13 0.16756653D-13 0.13399497D-13 0.69835308D-14 0.10886734D-13 0.44933393D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.40053982D-13 0.37444371D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.57248619D-14 0.51007552D-14 0.31735899D-14 0.45952661D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.24192109D-13 0.41306386D-13 0.29859863D-13 0.31220564D-13 0.12339927D-13 0.40599053D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.57554071D-14 0.51212453D-14 0.31745277D-14 0.47632438D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.47420130D-14 0.39879202D-14 0.24818940D-14 0.37715651D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15370220D-13 0.13896234D-13 0.83651835D-14 0.83673617D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11934721D-13 0.93584447D-14 0.80740990D-14 0.80761341D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.56707288D-14 0.51571139D-14 0.15271628D-14 0.23883694D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15290597D-13 0.15536159D-13 0.14910041D-13 0.14558951D-13 0.13024999D-13 0.50937870D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11188378D-13 0.98629355D-14 0.59720416D-14 0.59735940D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.14009630D-13 0.19410997D-13 0.16975888D-13 0.17909393D-13 0.56902890D-14 0.37255286D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11042524D-13 0.97555089D-14 0.59142527D-14 0.59156505D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.47199357D-14 0.39713961D-14 0.24976000D-14 0.38064868D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.57502282D-14 0.52239404D-14 0.15437384D-14 0.24697984D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.11724811D-13 0.92284672D-14 0.80087786D-14 0.80107789D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.15193331D-13 0.13736165D-13 0.82180182D-14 0.82203820D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.26392446D-13 0.10750960D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.22706523D-13 0.60642788D-14 0.74060650D-14 0.30775896D-14 0.48012535D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.68784240D-13 0.43799484D-13 0.61807080D-13 0.69334399D-14 0.45136181D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.22195961D-13 0.61824073D-14 0.75266611D-14 0.30078049D-14 0.43105322D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.31054177D-13 0.47574223D-14 0.54365210D-14 0.29502328D-14 0.60782544D-14 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.25308111D-13 0.16872734D-13 0.13636250D-13 0.69583378D-14 0.10929934D-13 0.44781659D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.25347135D-13 0.11781100D-13 0.93671317D-14 0.64271154D-14 0.10496953D-13 0.51749733D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.32807373D-13 0.75085490D-14 0.49062698D-14 0.20141233D-14 0.55736534D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27598050D-13 0.17233863D-13 0.36202863D-13 0.69579985D-14 0.53599847D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.25941577D-13 0.11850639D-13 0.99990643D-14 0.81657273D-14 0.10118468D-13 0.49866000D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28433149D-13 0.16561927D-13 0.31127426D-13 0.41346386D-14 0.29046627D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.25334068D-13 0.11872668D-13 0.99355134D-14 0.82971291D-14 0.10979036D-13 0.49057430D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30890109D-13 0.47909781D-14 0.53782525D-14 0.28395909D-14 0.57166571D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.30844018D-13 0.71950540D-14 0.47970402D-14 0.20570754D-14 0.62469065D-14 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.25744484D-13 0.11752558D-13 0.92036716D-14 0.63286102D-14 0.92621846D-14 0.51777262D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.26080887D-13 0.16847213D-13 0.13596693D-13 0.72225074D-14 0.12542694D-13 0.45810089D-14 0.00000000D+00
|
|
|
|
|
|
|
|
# Temperature = 1000.00000000
|
|
# For isppol = 1
|
|
# kpt# 1 kpt= 0.000000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 2 kpt= 0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.22572659D-13 0.21113583D-13 0.11058355D-13 0.78589509D-14 0.43637060D-14 0.23369513D-14 0.00000000D+00
|
|
# kpt# 3 kpt= 0.500000 0.000000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.58201705D-13 0.72516722D-13 0.12711780D-12 0.67997942D-14 0.35211812D-14 0.00000000D+00
|
|
# kpt# 4 kpt= -0.250000 0.000000 0.000000
|
|
0.00000000D+00 0.22751279D-13 0.20711235D-13 0.11066386D-13 0.81339156D-14 0.45105959D-14 0.22956013D-14 0.00000000D+00
|
|
# kpt# 5 kpt= 0.000000 0.250000 0.000000
|
|
0.00000000D+00 0.19603922D-13 0.23598205D-13 0.99125444D-14 0.10676452D-13 0.45118979D-14 0.25313756D-14 0.00000000D+00
|
|
# kpt# 6 kpt= 0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.14624619D-13 0.12457381D-13 0.36486347D-13 0.25705463D-14 0.68607614D-14 0.57036541D-14 0.28623564D-14
|
|
# kpt# 7 kpt= 0.500000 0.250000 0.000000
|
|
0.00000000D+00 0.12283035D-13 0.11825316D-13 0.30705581D-13 0.17339268D-14 0.69037938D-14 0.61576757D-14 0.18321972D-14
|
|
# kpt# 8 kpt= -0.250000 0.250000 0.000000
|
|
0.00000000D+00 0.19938967D-13 0.22617022D-13 0.12008277D-13 0.11289630D-13 0.55164204D-14 0.18825783D-14 0.00000000D+00
|
|
# kpt# 9 kpt= 0.000000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.50764315D-13 0.42180696D-13 0.58218662D-13 0.43333768D-14 0.42882723D-14 0.00000000D+00
|
|
# kpt# 10 kpt= 0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.93510754D-14 0.76488244D-14 0.27707764D-13 0.14612383D-14 0.76946857D-14 0.62068612D-14 0.17064438D-14
|
|
# kpt# 11 kpt= 0.500000 0.500000 0.000000
|
|
0.00000000D+00 0.00000000D+00 0.45741933D-13 0.39135168D-13 0.55316419D-13 0.46664283D-14 0.22472495D-14 0.00000000D+00
|
|
# kpt# 12 kpt= -0.250000 0.500000 0.000000
|
|
0.00000000D+00 0.93105786D-14 0.75810416D-14 0.27661745D-13 0.14468320D-14 0.76641487D-14 0.61123938D-14 0.16996949D-14
|
|
# kpt# 13 kpt= 0.000000 -0.250000 0.000000
|
|
0.00000000D+00 0.19573648D-13 0.24085208D-13 0.98733900D-14 0.10593245D-13 0.45326145D-14 0.24864038D-14 0.00000000D+00
|
|
# kpt# 14 kpt= 0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.20155139D-13 0.21856502D-13 0.11880184D-13 0.11942134D-13 0.57110010D-14 0.18300321D-14 0.00000000D+00
|
|
# kpt# 15 kpt= 0.500000 -0.250000 0.000000
|
|
0.00000000D+00 0.12297113D-13 0.11657440D-13 0.30049991D-13 0.17364784D-14 0.67814730D-14 0.61027547D-14 0.18494684D-14
|
|
# kpt# 16 kpt= -0.250000 -0.250000 0.000000
|
|
0.00000000D+00 0.14189280D-13 0.12319913D-13 0.36311631D-13 0.25692560D-14 0.68336742D-14 0.56775396D-14 0.28681596D-14
|
|
# kpt# 17 kpt= 0.000000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.23837587D-13 0.99350252D-14 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 18 kpt= 0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.20488613D-13 0.56149017D-14 0.69720618D-14 0.27110034D-14 0.38546441D-14 0.00000000D+00
|
|
# kpt# 19 kpt= 0.500000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.62772946D-13 0.39625731D-13 0.55880808D-13 0.62575756D-14 0.41319849D-14 0.00000000D+00
|
|
# kpt# 20 kpt= -0.250000 0.000000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.20063693D-13 0.54168154D-14 0.65501069D-14 0.27836979D-14 0.43241446D-14 0.00000000D+00
|
|
# kpt# 21 kpt= 0.000000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28015236D-13 0.43075229D-14 0.48846707D-14 0.25836735D-14 0.51646375D-14 0.00000000D+00
|
|
# kpt# 22 kpt= 0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.22611968D-13 0.15545715D-13 0.12517782D-13 0.64352737D-14 0.11392823D-13 0.41424839D-14 0.00000000D+00
|
|
# kpt# 23 kpt= 0.500000 0.250000 0.250000
|
|
0.00000000D+00 0.22775918D-13 0.10746537D-13 0.83267946D-14 0.56692368D-14 0.84204617D-14 0.46463298D-14 0.00000000D+00
|
|
# kpt# 24 kpt= -0.250000 0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.29462829D-13 0.65494141D-14 0.43650000D-14 0.18465870D-14 0.57122762D-14 0.00000000D+00
|
|
# kpt# 25 kpt= 0.000000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.24971433D-13 0.15552287D-13 0.32803569D-13 0.62758714D-14 0.48338918D-14 0.00000000D+00
|
|
# kpt# 26 kpt= 0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.23394857D-13 0.10740250D-13 0.89751102D-14 0.74487197D-14 0.99851758D-14 0.44862344D-14 0.00000000D+00
|
|
# kpt# 27 kpt= 0.500000 0.500000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.25642867D-13 0.14935294D-13 0.28198486D-13 0.37256153D-14 0.25946400D-14 0.00000000D+00
|
|
# kpt# 28 kpt= -0.250000 0.500000 0.250000
|
|
0.00000000D+00 0.22822699D-13 0.10574974D-13 0.89778101D-14 0.73106207D-14 0.91164953D-14 0.44481257D-14 0.00000000D+00
|
|
# kpt# 29 kpt= 0.000000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27896423D-13 0.42896835D-14 0.48609941D-14 0.26400384D-14 0.55133825D-14 0.00000000D+00
|
|
# kpt# 30 kpt= 0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27978174D-13 0.66643111D-14 0.43809250D-14 0.18228488D-14 0.50545548D-14 0.00000000D+00
|
|
# kpt# 31 kpt= 0.500000 -0.250000 0.250000
|
|
0.00000000D+00 0.23271524D-13 0.10497473D-13 0.84173166D-14 0.57646268D-14 0.94374171D-14 0.47167816D-14 0.00000000D+00
|
|
# kpt# 32 kpt= -0.250000 -0.250000 0.250000
|
|
0.00000000D+00 0.23713448D-13 0.15118538D-13 0.12094738D-13 0.62534362D-14 0.98423995D-14 0.40633692D-14 0.00000000D+00
|
|
# kpt# 33 kpt= 0.000000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.36312951D-13 0.33947318D-13 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 34 kpt= 0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.51860194D-14 0.46162445D-14 0.28679425D-14 0.41614554D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 35 kpt= 0.500000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.21885751D-13 0.37395272D-13 0.27025875D-13 0.28256265D-13 0.11183385D-13 0.36675707D-14
|
|
# kpt# 36 kpt= -0.250000 0.000000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.52113282D-14 0.46325631D-14 0.28679855D-14 0.42986236D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 37 kpt= 0.000000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.42880053D-14 0.36018021D-14 0.22424594D-14 0.34094250D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 38 kpt= 0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.13846609D-13 0.12520845D-13 0.75439591D-14 0.75459196D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 39 kpt= 0.500000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.10753315D-13 0.84281921D-14 0.72854824D-14 0.72873115D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 40 kpt= -0.250000 0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.51318971D-14 0.46610515D-14 0.13796043D-14 0.21609082D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 41 kpt= 0.000000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.13837839D-13 0.14069931D-13 0.13492216D-13 0.13172627D-13 0.11779109D-13 0.46053606D-14
|
|
# kpt# 42 kpt= 0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.10095810D-13 0.88934628D-14 0.53928402D-14 0.53942343D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 43 kpt= 0.500000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.12679306D-13 0.17564043D-13 0.15374432D-13 0.16214615D-13 0.51476485D-14 0.33688878D-14
|
|
# kpt# 44 kpt= -0.250000 0.500000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.99771945D-14 0.88090574D-14 0.53457981D-14 0.53470583D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 45 kpt= 0.000000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.42681084D-14 0.35870099D-14 0.22544526D-14 0.34360571D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 46 kpt= 0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.51964598D-14 0.47147698D-14 0.13927889D-14 0.22266816D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 47 kpt= 0.500000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.10587476D-13 0.83254636D-14 0.72323967D-14 0.72341976D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 48 kpt= -0.250000 -0.250000 0.500000
|
|
0.00000000D+00 0.00000000D+00 0.13718163D-13 0.12392565D-13 0.74243840D-14 0.74265130D-14 0.00000000D+00 0.00000000D+00
|
|
# kpt# 49 kpt= 0.000000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.23835202D-13 0.98979429D-14 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
|
|
# kpt# 50 kpt= 0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.20487299D-13 0.54504696D-14 0.66664286D-14 0.27764454D-14 0.43390695D-14 0.00000000D+00
|
|
# kpt# 51 kpt= 0.500000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.62224737D-13 0.39464391D-13 0.55838344D-13 0.62571232D-14 0.40708905D-14 0.00000000D+00
|
|
# kpt# 52 kpt= -0.250000 0.000000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.20059680D-13 0.55596309D-14 0.67926717D-14 0.27134458D-14 0.38922308D-14 0.00000000D+00
|
|
# kpt# 53 kpt= 0.000000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.28020698D-13 0.42809595D-14 0.49006874D-14 0.26602515D-14 0.54950474D-14 0.00000000D+00
|
|
# kpt# 54 kpt= 0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.22831999D-13 0.15219445D-13 0.12286197D-13 0.62406156D-14 0.98802092D-14 0.40501635D-14 0.00000000D+00
|
|
# kpt# 55 kpt= 0.500000 0.250000 -0.250000
|
|
0.00000000D+00 0.22860070D-13 0.10624085D-13 0.84460807D-14 0.57627820D-14 0.94936947D-14 0.46817159D-14 0.00000000D+00
|
|
# kpt# 56 kpt= -0.250000 0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.29519516D-13 0.67581922D-14 0.44252924D-14 0.18154700D-14 0.50347861D-14 0.00000000D+00
|
|
# kpt# 57 kpt= 0.000000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.24980798D-13 0.15547947D-13 0.32803525D-13 0.62761233D-14 0.48340710D-14 0.00000000D+00
|
|
# kpt# 58 kpt= 0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.23366457D-13 0.10695513D-13 0.90196938D-14 0.73102866D-14 0.91515644D-14 0.45078595D-14 0.00000000D+00
|
|
# kpt# 59 kpt= 0.500000 0.500000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.25722430D-13 0.14935292D-13 0.28199962D-13 0.37256688D-14 0.26195892D-14 0.00000000D+00
|
|
# kpt# 60 kpt= -0.250000 0.500000 -0.250000
|
|
0.00000000D+00 0.22853455D-13 0.10723951D-13 0.89648244D-14 0.74295827D-14 0.99366996D-14 0.44386591D-14 0.00000000D+00
|
|
# kpt# 61 kpt= 0.000000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27886545D-13 0.43102663D-14 0.48523216D-14 0.25635198D-14 0.51649597D-14 0.00000000D+00
|
|
# kpt# 62 kpt= 0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.00000000D+00 0.27905032D-13 0.64765462D-14 0.43289922D-14 0.18547548D-14 0.56515743D-14 0.00000000D+00
|
|
# kpt# 63 kpt= 0.500000 -0.250000 -0.250000
|
|
0.00000000D+00 0.23183674D-13 0.10606342D-13 0.83015780D-14 0.56716498D-14 0.83763707D-14 0.46810584D-14 0.00000000D+00
|
|
# kpt# 64 kpt= -0.250000 -0.250000 -0.250000
|
|
0.00000000D+00 0.23473348D-13 0.15210329D-13 0.12277109D-13 0.64671782D-14 0.11347141D-13 0.41435514D-14 0.00000000D+00
|
|
|
|
|
|
|