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On Thursday, July 9, 2015 9:15 AM, Anita Rani <[email protected]>
wrote:
Hi....You should do the calculations by defining unit cell instead of
permitive unit cell. Then define supercell.to get 64 atoms.
ThanksOn 6 Jul 2015 18:11, "毛飞" <[email protected]> wrote:
Dear Siesta Users I would like to calculate the band structure of LiF crystal.
The considered LiF are composed by 64 atoms, and the band structure is
calculated along the Γ->X->W->Γ lines. I have encountered some problems in
writing the input file. 1. I want to simulate the LiF as bulk material,
when I choose the magnitudes of the simulation cell (defined by block
LatticeVectors) as the same as the considered LiF system, the output shows some
atoms are too close. So I defined a bigger simulation cell (the distance
between the edges of LiF and the boundary of the simulation cell is about 2 Å),
as the periodic boundary condition is always employed in Siesta code, there is
a vacuum area between the LiF system and its mirror images, does the empty area
affect the bulk characters? 2. In my calculations, the number of k points
sampling in Brillouin zone, it seems to me that, is determined by the number of
points defined in block BandLines. So does the block kgrid_Monkhorst_Pack paly
a role in my calculation? Any comment is appreciated, and thank you in advance.
Sincerely Fei MaoUSC The input file is followed. SystemName
bulk.LiFSystemLabel bulk_LiF NumberOfAtoms 64NumberOfSpecies
2 %block ChemicalSpeciesLabel 1 3 Li 2 9 F%endblock
ChemicalSpeciesLabel # basis PAO.BasisSize DZPPAO.EnergyShift 200 meV
LatticeConstant 4.10 Ang # Lattice constant alat %block LatticeVectors
# Lattice vectors, in units of latticeconstant 4.0 0.0 0.0
0.0 4.0 0.0 0.0 0.0 4.0 %endblock LatticeVectors
%block kgrid_Monkhorst_Pack 2 0 0 0.0 0 2 0 0.0 0 0 2 0.0%endblock
kgrid_Monkhorst_Pack BandLinesScale ReciprocalLatticeVectors %block
BandLines1 0.0 0.0 0.0 # Gamma-point20 0.5 0.0 0.5 #
X-point30 0.5 0.25 0.75 # W-point30 0.0 0.0 0.0 #
Gamma-point%endblock BandLines %block ProjectedDensityOfStates -20 10 0.1
300 eV%endblock ProjectedDensityOfStates MeshCutoff 300.0 Ry # SCF
optionsMaxSCFIterations 100 # Maximum number of SCF
iterDM.NumberPulay 3 # One Pulay every 3 iterDM.MixingWeight
0.35 # New DM amount for next SCF cycleDM.Tolerance
5.d-4 # Tolerance in maximum difference SolutionMethod diagon
# OrderN or DiagonOccupationFunction FDElectronicTemperature 25 meV
# Temp. for Fermi smearing # structural infomationAtomCoorFormatOut Ang #
output informationWriteCoorXmol TWriteMDXmol TWriteForces T WriteKpoints
.true.WriteEigenvalues .true.WriteKbands
.true.WriteBands .true.WriteMullikenPop 1 # options for
MDMD.MaxForceTol 0.01 eV/AngMD.TypeOfRun CGMD.NumCGSteps
400MD.Broyden.History.Steps 6MD.Broyden.Initial.Inverse.Jacobian 1.0 # options
for continue# MD.UseSaveCG T # neccessary!# MD.UseSaveXV
T # neccessary!# DM.UseSaveDM true #
to use continuae..ion files AtomicCoordinatesFormat Ang%block
AtomicCoordinatesAndAtomicSpecies 2.137021 6.089057 -5.994028
2 2.036554 2.027964 -5.945600 1 2.039835
5.953723 -2.024337 1 2.147364 2.056847
-2.009531 2 5.895380 5.857752 -5.881708
1 6.074761 1.931439 -5.993322 2 6.051639
5.949852 -2.013944 2 5.963747 2.022693
-2.026392 1 2.129653 6.096888 2.008118
2 2.040599 2.032355 2.028040 1 2.063950
5.933649 5.923014 1 2.146574 2.055140
5.999910 2 5.941415 5.910826 2.052174
1 6.085698 1.925561 2.008577 2 6.014877
5.895361 5.967268 2 5.938924 2.053165
5.922581 1 -5.895364 6.014879 -5.967268
2 -5.933649 2.063950 -5.923014 1 -5.910826
5.941414 -2.052174 1 -6.096889 2.129653
-2.008118 2 -2.053165 5.938924 -5.922581
1 -2.055140 2.146574 -5.999911 2 -1.925561
6.085697 -2.008577 2 -2.032355 2.040599
-2.028040 1 2.055140 -2.146574 -5.999911
2 2.053164 -5.938925 -5.922581 1 2.032355
-2.040599 -2.028040 1 1.925561 -6.085697
-2.008577 2 5.933649 -2.063950 -5.923014
1 5.895365 -6.014880 -5.967269 2 6.096889
-2.129653 -2.008118 2 5.910826 -5.941414
-2.052174 1 2.056847 -2.147365 2.009531
2 2.022692 -5.963746 2.026392 1 2.027964
-2.036554 5.945600 1 1.931439 -6.074760
5.993321 2 5.953723 -2.039835 2.024337
1 5.949852 -6.051639 2.013944 2 6.089057
-2.137021 5.994028 2 5.857752 -5.895380
5.881708 1 -5.949852 6.051639 2.013944
2 -5.953723 2.039835 2.024337 1 -5.857752
5.895380 5.881708 1 -6.089057 2.137022
5.994028 2 -2.022692 5.963746 2.026392
1 -2.056847 2.147365 2.009531 2 -1.931439
6.074760 5.993321 2 -2.027964 2.036554
5.945600 1 -6.074760 -1.931439 -5.993322
2 -5.895380 -5.857752 -5.881708 1 -5.963747
-2.022693 -2.026392 1 -6.051639 -5.949852
-2.013945 2 -2.036554 -2.027964 -5.945600
1 -2.137021 -6.089057 -5.994028 2 -2.147364
-2.056847 -2.009531 2 -2.039835 -5.953723
-2.024337 1 -6.085698 -1.925561 2.008577
2 -5.941415 -5.910826 2.052174 1 -5.938924
-2.053165 5.922581 1 -6.014877 -5.895360
5.967268 2 -2.040599 -2.032355 2.028040
1 -2.129653 ******* ***** 2 -2.146574
***** ***** 2 -2.063950 *****
5***** 1%endblock AtomicCoordinatesAndAtomicSpecies
