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#
# graphene fragment with dangling bonds
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name GFRAG
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 54
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C -5.07145226522256 -4.92127972753753 0.00000576602806 2.10000 1.90000
2 C -3.66523621932928 -4.93663730027291 0.00001372677209 2.10000 1.90000
3 C -0.69392774464340 -4.93461507272905 0.00000637865725 2.10000 1.90000
4 C 0.69354141268443 -4.93464485137733 0.00001444252461 2.10000 1.90000
5 C 3.66478133156000 -4.93664520369497 -0.00000193163854 2.10000 1.90000
6 C 5.07106135993404 -4.92134350531849 -0.00000234737041 2.10000 1.90000
7 C -5.76360884403473 -3.71451357651145 0.00000782600392 2.10000 1.90000
8 C -2.90987584065691 -3.73854731906668 0.00000240654235 2.10000 1.90000
9 C -1.44527042577302 -3.73396269802586 -0.00000145489061 2.10000 1.90000
10 C 1.44484285926647 -3.73396238599787 0.00000209696003 2.10000 1.90000
11 C 2.90941969750591 -3.73851017690183 0.00000433735480 2.10000 1.90000
12 C 5.76317445997731 -3.71452707309344 -0.00000232921748 2.10000 1.90000
13 C -5.05717552449516 -2.47310277179303 0.00000056584455 2.10000 1.90000
14 C -3.60775853951407 -2.48603004459426 -0.00000289826709 2.10000 1.90000
15 C -0.72275302521262 -2.49284941282195 0.00001521923825 2.10000 1.90000
16 C 0.72226614301775 -2.49287831644461 0.00000724909858 2.10000 1.90000
17 C 3.60734424704158 -2.48599950421575 0.00001069084697 2.10000 1.90000
18 C 5.05671092029486 -2.47318326215105 -0.00000687780229 2.10000 1.90000
19 C -5.73912627394630 -1.23397832031477 -0.00000401768223 2.10000 1.90000
20 C -2.88347618045556 -1.24133346752800 0.00000485721656 2.10000 1.90000
21 C -1.44233071251967 -1.24113797743099 0.00001481655683 2.10000 1.90000
22 C 1.44190478545442 -1.24115459401587 -0.00000405806144 2.10000 1.90000
23 C 2.88307576996321 -1.24129861642639 -0.00000326793772 2.10000 1.90000
24 C 5.73877825975750 -1.23398922271569 -0.00002576918619 2.10000 1.90000
25 C -5.04801341931888 -0.00000637924834 -0.00001295116836 2.10000 1.90000
26 C -3.59452713620389 -0.00000025827918 -0.00002823744419 2.10000 1.90000
27 C -0.72477026781030 -0.00000161250312 0.00000168480945 2.10000 1.90000
28 C 0.72429643328136 -0.00000416992727 0.00000492191626 2.10000 1.90000
29 C 3.59412460597995 0.00000691017022 -0.00001485113503 2.10000 1.90000
30 C 5.04752118715326 0.00000608676544 -0.00001592614679 2.10000 1.90000
31 C -5.73913129966127 1.23398232443110 0.00000373176802 2.10000 1.90000
32 C -2.88345912943748 1.24132440391418 -0.00000250775620 2.10000 1.90000
33 C -1.44231611743002 1.24113731248514 -0.00000086668908 2.10000 1.90000
34 C 1.44190533063876 1.24114287947962 -0.00000881394895 2.10000 1.90000
35 C 2.88308018072221 1.24130657175966 -0.00001293924093 2.10000 1.90000
36 C 5.73877176928407 1.23399635811494 -0.00003618751598 2.10000 1.90000
37 C -5.05716137304537 2.47310930034711 -0.00000066268674 2.10000 1.90000
38 C -3.60775371413164 2.48602064890619 0.00000920141198 2.10000 1.90000
39 C -0.72275191695537 2.49285382294718 -0.00000525162367 2.10000 1.90000
40 C 0.72226756562813 2.49287222030019 0.00000114121104 2.10000 1.90000
41 C 3.60734750596937 2.48600679208922 -0.00001356132762 2.10000 1.90000
42 C 5.05671205251502 2.47319377593004 -0.00001680466690 2.10000 1.90000
43 C -5.76361165571024 3.71450609824880 -0.00001209716415 2.10000 1.90000
44 C -2.90989281298144 3.73854244861901 0.00000469925973 2.10000 1.90000
45 C -1.44528080467448 3.73397254044508 -0.00000996678443 2.10000 1.90000
46 C 1.44483721111405 3.73396407139176 0.00000402521517 2.10000 1.90000
47 C 2.90940822255564 3.73849941308094 -0.00001537484806 2.10000 1.90000
48 C 5.76317428045683 3.71453902088715 0.00000908310627 2.10000 1.90000
49 C -5.07146233629536 4.92128448222124 -0.00000177845770 2.10000 1.90000
50 C -3.66524725692705 4.93662015058160 -0.00000535272107 2.10000 1.90000
51 C -0.69392004514494 4.93462314141551 -0.00001167354594 2.10000 1.90000
52 C 0.69354983912712 4.93463690722943 -0.00001711178227 2.10000 1.90000
53 C 3.66477775277634 4.93662596357426 -0.00001220123762 2.10000 1.90000
54 C 5.07106604983130 4.92135429205163 -0.00000647995027 2.10000 1.90000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
24.00000000000000 0.00000000000000 0.00000000000000
0.00000000000000 24.00000000000000 0.00000000000000
0.00000000000000 0.00000000000000 12.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 900.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.020 # default=0.30
scf.Min.Mixing.Weight 0.020 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Kerker.factor 4.0 # default=1.0
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Opt|DIIS|BFGS|RF|EF
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 200 # default=200
MD.maxIter 1 # default=1
MD.Opt.criterion 1.0e-4 # default=0.0003 (Hartree/bohr)
|
