Band Structure of Black phosphorous |
- Date: 2016/07/20 19:15
- Name: Rohit Goel
- Hello,
I am new to OpenMX. I was trying some of the codes present on this forum to understand how to run the code in this environment.
I came across a code on MoS2 band gap and modified it for Black Phosphorous. I have just made changes to atom species and atom coordinates.
System.CurrrentDirectory ./
System.Name rohit_BP
level.of.stdout 1
level.of.fileout 0
Species.Number 1
<Definition.of.Atomic.Species
P P7.0-s1p1 P_PBE13
Definition.of.Atomic.Species>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
10.000 0.000 0.000
0.0 10.000 0.00
0.00000000 0.00000000 100.0
Atoms.UnitVectors>
Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinate
1 P 0.0 0.0 0.0 4.0 1.0
2 P 1.417 0.0 1.635 4.0 1.0
3 P 2.215 2.144 1.635 4.0 1.0
4 P 3.632 2.144 0.0 4.0 1.0
5 P 0.0 0.0 3.27 4.0 1.0
6 P 3.632 2.144 3.27 4.0 1.0
7 P 4.43 0.0 3.27 4.0 1.0
8 P 4.43 0.0 0.0 4.0 1.0
Atoms.SpeciesAndCoordinates>
scf.XcType LSDA-CA #GGA-PBE
scf.SpinPolarization nc
scf.ElectronicTemperature 300.0
scf.energycutoff 100.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 7 7 1
scf.Mixing.Type rmm-diis
scf.Init.Mixing.Weight 0.30
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.400
scf.Mixing.History 30
scf.Mixing.StartPulay 5
scf.criterion 1.0e-10
scf.spinorbit.coupling on
MD.Type nomd
MD.maxIter 5
PLease guide me as it gives the following error on running it :
<Input_std> Your input file was normally read.
<Input_std> The system includes 1 species and 8 atoms.
*******************************************************
PAO and VPS
*******************************************************
<SetPara_DFT> PAOs of species P were normally found.
<SetPara_DFT> VPSs of species P were normally found.
P_PBE13.vps is j-dependent.
Invalid values for the initial densities of atom 1 (valid sum: 5.000)
Invalid values for the initial densities of atom 2 (valid sum: 5.000)
Invalid values for the initial densities of atom 3 (valid sum: 5.000)
Invalid values for the initial densities of atom 4 (valid sum: 5.000)
Invalid values for the initial densities of atom 5 (valid sum: 5.000)
Invalid values for the initial densities of atom 6 (valid sum: 5.000)
Invalid values for the initial densities of atom 7 (valid sum: 5.000)
Invalid values for the initial densities of atom 8 (valid sum: 5.000)
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thu s causing
the job to be terminated. The first process to do so was:
Process name: [[38242,1],1]
Exit code: 1
 | |
This thread is locked.Only browsing is available.
Re: Band Structure of Black phosphorous