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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name doped_nt
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 120
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C -6.7648797395 -3.3909066968 -0.0008629379 3.0 1.0
2 C -5.5350683820 -3.3157442847 0.7049177656 2.0 2.0
3 C -5.5325614030 -2.7413900475 1.9915687971 2.0 2.0
4 C -6.7611715949 -2.2713484063 2.5196953301 3.0 1.0
5 C -6.7635584080 -1.0476084693 3.2250785821 3.0 1.0
6 C -5.5356379801 -0.3550949800 3.3743373362 2.0 2.0
7 C -5.5330915771 1.0451334784 3.2265405816 2.0 2.0
8 C -6.7647150718 1.6930687649 2.9373781706 3.0 1.0
9 C -6.7628858003 2.7384357094 1.9918317595 3.0 1.0
10 C -5.5344213345 3.0965343307 1.3796162638 2.0 2.0
11 C -5.5316693658 3.3884028025 -0.0004696068 2.0 2.0
12 C -6.7628057160 3.3123301539 -0.7018841087 3.0 1.0
13 C -6.7618565540 2.7405166146 -1.9920175407 3.0 1.0
14 C -5.5352269108 2.2687416601 -2.5180559531 2.0 2.0
15 C -5.5323882772 1.0477304554 -3.2241419613 2.0 2.0
16 C -6.7638178085 0.3545034922 -3.3721443349 3.0 1.0
17 C -6.7627790256 -1.0506275949 -3.2236904173 3.0 1.0
18 C -5.5360604019 -1.6939647590 -2.9368448565 2.0 2.0
19 C -5.5332204475 -2.7431074992 -1.9941658935 2.0 2.0
20 C -6.7631107228 -3.0962663045 -1.3787109186 3.0 1.0
21 C -4.3044374382 -3.3904267067 0.0005579080 2.0 2.0
22 C -3.0732961947 -3.3150943003 0.7061288253 2.0 2.0
23 C -3.0737215849 -2.7409563979 1.9915064466 2.0 2.0
24 C -4.3016658532 -2.2665484132 2.5205423517 2.0 2.0
25 C -4.3042139873 -1.0473856443 3.2243366543 2.0 2.0
26 C -3.0759601506 -0.3525104813 3.3732885093 2.0 2.0
27 C -3.0763560328 1.0450414547 3.2225887035 2.0 2.0
28 C -4.3046103511 1.6968336779 2.9356778303 2.0 2.0
29 C -4.3043306836 2.7431101542 1.9907285210 2.0 2.0
30 C -3.0763653413 3.0974134104 1.3772865438 2.0 2.0
31 C -3.0765947621 3.3900013409 0.0021723310 2.0 2.0
32 C -4.3042674250 3.3162327635 -0.7049777391 2.0 2.0
33 C -4.3061404815 2.7433619359 -1.9932519792 2.0 2.0
34 C -3.0749854200 2.2687098823 -2.5187474269 2.0 2.0
35 C -3.0725011992 1.0476184622 -3.2239185331 2.0 2.0
36 C -4.3047366667 0.3544882703 -3.3734462405 2.0 2.0
37 C -4.3053452973 -1.0502292392 -3.2223239285 2.0 2.0
38 C -3.0746641179 -1.6971343880 -2.9358666396 2.0 2.0
39 C -3.0730355163 -2.7409539876 -1.9909850121 2.0 2.0
40 C -4.3044015330 -3.0964073245 -1.3805622868 2.0 2.0
41 C -1.8442326010 -3.3886720121 0.0008545376 2.0 2.0
42 C -0.6149131326 -3.3139341609 0.7054888930 2.0 2.0
43 C -0.6163602663 -2.7399874587 1.9915543210 2.0 2.0
44 C -1.8447157415 -2.2663369110 2.5214285125 2.0 2.0
45 C -1.8424495526 -1.0489234891 3.2246945909 2.0 2.0
46 C -0.6160188639 -0.3521437934 3.3722465220 2.0 2.0
47 C -0.6129016262 1.0503673461 3.2228775631 2.0 2.0
48 C -1.8438244868 1.6953540930 2.9353673548 2.0 2.0
49 C -1.8457411173 2.7448375619 1.9930689525 2.0 2.0
50 C -0.6146599986 3.0991232294 1.3769415695 2.0 2.0
51 C -0.6163753215 3.3879363738 -0.0010897427 2.0 2.0
52 C -1.8421948969 3.3152662119 -0.7037175805 2.0 2.0
53 C -1.8447642197 2.7416060254 -1.9932218741 2.0 2.0
54 C -0.6163148760 2.2698768436 -2.5173282398 2.0 2.0
55 C -0.6144054015 1.0490030869 -3.2212440896 2.0 2.0
56 C -1.8441321348 0.3557428088 -3.3715019042 2.0 2.0
57 C -1.8451728219 -1.0475866632 -3.2243498379 2.0 2.0
58 C -0.6150063737 -1.6961135466 -2.9345283215 2.0 2.0
59 C -0.6171199919 -2.7439198441 -1.9939807123 2.0 2.0
60 C -1.8455700462 -3.0952632910 -1.3787294873 2.0 2.0
61 C 0.6165918150 -3.3876835369 0.0016074074 2.0 2.0
62 C 1.8435217886 -3.3152154792 0.7031657349 2.0 2.0
63 C 1.8468035080 -2.7430856481 1.9914833614 2.0 2.0
64 C 0.6143945790 -2.2681769796 2.5212511748 2.0 2.0
65 C 0.6163934480 -1.0454823272 3.2268834106 2.0 2.0
66 C 1.8445237889 -0.3524171984 3.3709140166 2.0 2.0
67 C 1.8449461138 1.0485217455 3.2235491737 2.0 2.0
68 C 0.6152225630 1.6971168289 2.9358587465 2.0 2.0
69 C 0.6126622214 2.7452857103 1.9933366677 2.0 2.0
70 C 1.8469186197 3.0982110458 1.3787570781 2.0 2.0
71 C 1.8471299049 3.3927005669 0.0007262076 2.0 2.0
72 C 0.6174403194 3.3166876940 -0.7063722694 2.0 2.0
73 C 0.6168083425 2.7453583169 -1.9923852221 2.0 2.0
74 C 1.8423812541 2.2662381666 -2.5192970805 2.0 2.0
75 C 1.8460455975 1.0473645067 -3.2235174593 2.0 2.0
76 C 0.6146182560 0.3537463453 -3.3728353969 2.0 2.0
77 C 0.6149157064 -1.0470069047 -3.2218485989 2.0 2.0
78 C 1.8439168193 -1.6942691096 -2.9375960529 2.0 2.0
79 C 1.8426840183 -2.7415802834 -1.9931544261 2.0 2.0
80 C 0.6148473371 -3.0983429106 -1.3793527950 2.0 2.0
81 C 3.0745805672 -3.3878035852 0.0005209270 2.0 2.0
82 C 4.3025111774 -3.3184297096 0.7033587023 2.0 2.0
83 C 4.3032748049 -2.7452632975 1.9906750412 2.0 2.0
84 C 3.0770134473 -2.2663171582 2.5175011301 2.0 2.0
85 C 3.0765675990 -1.0455180271 3.2228261450 2.0 2.0
86 C 4.3019371597 -0.3571295379 3.3701131635 2.0 2.0
87 C 4.3040009524 1.0488035914 3.2233758421 2.0 2.0
88 C 3.0750898663 1.6971244260 2.9339037777 2.0 2.0
89 C 3.0751908495 2.7417224144 1.9910447301 2.0 2.0
90 C 4.3026650739 3.0970861335 1.3771725170 2.0 2.0
91 C 4.3058170982 3.3900655629 -0.0013751569 2.0 2.0
92 C 3.0760746255 3.3141254352 -0.7066383895 2.0 2.0
93 C 3.0722009776 2.7439820419 -1.9906054890 2.0 2.0
94 C 4.3039634578 2.2694439259 -2.5185960059 2.0 2.0
95 C 4.3026875917 1.0481248385 -3.2259276746 2.0 2.0
96 C 3.0742294637 0.3550053986 -3.3709653314 2.0 2.0
97 C 3.0746217676 -1.0460693012 -3.2256455085 2.0 2.0
98 C 4.3028553207 -1.6933370395 -2.9368541652 2.0 2.0
99 C 4.3035400365 -2.7429150179 -1.9924589635 2.0 2.0
100 C 3.0756134770 -3.0958066913 -1.3796620642 2.0 2.0
101 C 5.5336688182 -3.3928754355 0.0000446138 2.0 2.0
102 C 6.7653211901 -3.3170911161 0.7055790195 3.0 1.0
103 C 6.7630725959 -2.7419948464 1.9941267274 3.0 1.0
104 C 5.5331945934 -2.2696311288 2.5194807223 2.0 2.0
105 C 5.5322003967 -1.0489010587 3.2261521081 2.0 2.0
106 C 6.7650092101 -0.3540382827 3.3700883271 3.0 1.0
107 C 6.7628659920 1.0438042757 3.2247507822 3.0 1.0
108 C 5.5334986561 1.6957579151 2.9343701817 2.0 2.0
109 C 5.5352021361 2.7411935905 1.9931456773 2.0 2.0
110 C 6.7635985052 3.0969475740 1.3768872754 3.0 1.0
111 C 6.7628557904 3.3885634456 0.0026950703 3.0 1.0
112 C 5.5317961660 3.3159462054 -0.7040947000 2.0 2.0
113 C 5.5360760273 2.7428212059 -1.9944702271 2.0 2.0
114 C 6.7653861991 2.2659208583 -2.5168344693 3.0 1.0
115 C 6.7619992968 1.0464879202 -3.2260507275 3.0 1.0
116 C 5.5322590193 0.3517595680 -3.3732767793 2.0 2.0
117 C 5.5356805184 -1.0478303334 -3.2238062957 2.0 2.0
118 C 6.7622694622 -1.6976358825 -2.9377050812 3.0 1.0
119 C 6.7632167961 -2.7445248411 -1.9897878383 3.0 1.0
120 C 5.5330573450 -3.1002798852 -1.3777732157 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors # unit=Ang.
# 12.0 0.0 0.0
# 0.0 12.0 0.0
# 0.0 0.0 12.0
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 70 # default=40
scf.EigenvalueSolver cluster # Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.system.charge 4.0 # default=0.0
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout off # on|off, default=off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 (eV) 20 (eV)
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
|
