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zeable

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# FDF for Fullerene C20_3Li
# General system descriptors
SystemName          Fullerene C20 3Li
SystemLabel         C20_3Li
NumberOfAtoms       23
NumberOfSpecies     2

%block ChemicalSpeciesLabel
1  6   C     
2  3   Li
%endblock ChemicalSpeciesLabel

XC.functional  GGA
XC.authors     PBE
===================================================
LatticeConstant    15.0  Ang

%block LatticeVectors
1.0    0.0    0.0
0.0    1.0    0.0
0.0    0.0    1.0
%endblock LatticeVectors

%block kgrid_Monkhorst_Pack
1  0  0   0.0
0  1  0   0.0
0  0  1   0.0
%endblock kgrid_Monkhorst_Pack
===================================================
DM.NumberPulay     5
DM.MixingWeight    0.25

SolutionMethod     diagon

MeshCutoff               150. Ry
OccupationFunction       FD
ElectronicTemperature    0.2 eV


# MD
MD.TypeOfRun          Broyden
MD.NumCGsteps         100
MD.MaxForceTol        0.05 eV/Ang
===================================================
LongOutput   true
AtomicCoordinatesFormat    Ang
%block AtomicCoordinatesAndAtomicSpecies < xyz.dat


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Originally posted by zeable at 2010-01-02 04:16:25:
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SystemName          Fullerene C20 3Li
SystemLabel         C20_3Li
NumberOfAtoms       23 ...

%block BandLines
1 1.000 1.000 1.000   L                # Begin at L
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25 2.000 0.000 0.000  X              # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma     # 30 points from X to gamma
%endblock BandLines
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Originally posted by panjinbo87 at 2010-01-05 06:52:03:
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