Help with NVT Si Bulk Simulation |
- Date: 2006/08/22 11:14
- Name: Ravi M
<rmaranganti@uh.edu>
- Hello Dr Ozaki
I tried to run an NVT simulation on Bulk Si but the simulation stops abruptly before the MD calculation starts. I started out with a supercell of 512 Si atoms. I used the examples provided by you for the glycine molecule (Gly_NH.dat, Gly_VS.dat) and modified them by changing the atoms and by including DC boundary conditions. I have tested both the examples provided by you Gly_NH.dat and Gly_VS.dat and they are running fine. Can you please tell me what is wrong with my file?
Species.Number 1
<Definition.of.Atomic.Species
Si Si6.0-s2p2d1 Si_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 512
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Si 0.0000 0.0000 0.0000 2.0 2.0
2 Si 0.0000 0.0000 5.4307 2.0 2.0
3 Si 0.0000 0.0000 10.8614 2.0 2.0
4 Si 0.0000 0.0000 16.2921 2.0 2.0
5 Si 0.0000 5.4307 0.0000 2.0 2.0
6 Si 0.0000 5.4307 5.4307 2.0 2.0
7 Si 0.0000 5.4307 10.8614 2.0 2.0
8 Si 0.0000 5.4307 16.2921 2.0 2.0
9 Si 0.0000 10.8614 0.0000 2.0 2.0
10 Si 0.0000 10.8614 5.4307 2.0 2.0
11 Si 0.0000 10.8614 10.8614 2.0 2.0
12 Si 0.0000 10.8614 16.2921 2.0 2.0
13 Si 0.0000 16.2921 0.0000 2.0 2.0
14 Si 0.0000 16.2921 5.4307 2.0 2.0
15 Si 0.0000 16.2921 10.8614 2.0 2.0
16 Si 0.0000 16.2921 16.2921 2.0 2.0
... ... .... .... ... .... ... ... ... ...
... ... .... .... ... .... ... .... ... ...
506 Si 20.3651 14.9344 6.7884 2.0 2.0
507 Si 20.3651 14.9344 12.2191 2.0 2.0
508 Si 20.3651 14.9344 17.6498 2.0 2.0
509 Si 20.3651 20.3651 1.3577 2.0 2.0
510 Si 20.3651 20.3651 6.7884 2.0 2.0
511 Si 20.3651 20.3651 12.2191 2.0 2.0
512 Si 20.3651 20.3651 17.6498 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
21.7228 0.0 0.0
0.0 21.7228 0.0
0.0 0.0 21.7228
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 35.0 # default=150 (Ry)
scf.maxIter 150 # default=40
scf.EigenvalueSolver DC # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.system.charge 0.0
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.ProExpn.VNA on
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2500.0 # default=3600 (Ry)
#
# Orbital Optimization
#
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 8.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS
MD.maxIter 700 # default=1
MD.TimeStep 0.2 # default=0.5 (fs)
MD.Opt.criterion 1.0e-11 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.1 # default=0.5
<MD.TempControl
2
1000 2 100.0 0.0
1000 10 100.0 0.4
MD.TempControl>
NH.Mass.HeatBath 30
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
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Re: Help with NVT Si Bulk Simulation