RDF problem from MD output
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RDF problem from MD output
Dear Sir
I am facing a problem to draw a RDF from MD output of PdSi melting, the line graph down to zero means no probability of atom at a particular point . According to atomic distribution, it should be start from 0 but never meet to 0. I have checked my cutoff still the same. If any body knows pls let me know asap.
Here is my INCAR file.
PdSi:
Start parameter for this run:
ISTART = 0
ICHARG = 2
PREC = medium ! standard precision
Electronic Relaxation:
ENCUT = 300 ! cutoff should be set manually
EDIEF = 1E-05 ! energy stopping-criterion for ELM
LWAVE = .FALSE.
LCHARGE = .TRUE.
IALGO = 48 ! RMM-DIIS algorithm for electrons
LREAL = Auto ! projection done in real space
BMIX = 2 ! mixing parameter
MAXMIX = 50 ! keep dielectric function between ionic movements
NELMIN = 4 ! do a minimum of four electronic steps
Ionic Relaxation:
IBRION = 0 ! molecular dynamics
NSW = 3400 ! no of electronic steps
NBLOCK = 1 ; KBLOCK = 50
ISYM = 0 ! switch of symmetry
POTIM = 10 ! timestep fs
SMASS = 2 ! NVT ensemble (Nose mass)
TEBEG = 300 ; TEEND = 2000 ! temperature
Parallelization flags
NPAR = 1
LPLANE = .TRUE.
DOS Related values:
ISMEAR = 0 ; SIGMA = 0.1 ! O for GS,-5 for Tetra +Blochl& broadening in eV
PC-function:
NPACO = 200 ; APACO = 10.0 ! distance for P.C.
Thanks
Faruq
<span class='smallblacktext'>[ Edited ]</span>
I am facing a problem to draw a RDF from MD output of PdSi melting, the line graph down to zero means no probability of atom at a particular point . According to atomic distribution, it should be start from 0 but never meet to 0. I have checked my cutoff still the same. If any body knows pls let me know asap.
Here is my INCAR file.
PdSi:
Start parameter for this run:
ISTART = 0
ICHARG = 2
PREC = medium ! standard precision
Electronic Relaxation:
ENCUT = 300 ! cutoff should be set manually
EDIEF = 1E-05 ! energy stopping-criterion for ELM
LWAVE = .FALSE.
LCHARGE = .TRUE.
IALGO = 48 ! RMM-DIIS algorithm for electrons
LREAL = Auto ! projection done in real space
BMIX = 2 ! mixing parameter
MAXMIX = 50 ! keep dielectric function between ionic movements
NELMIN = 4 ! do a minimum of four electronic steps
Ionic Relaxation:
IBRION = 0 ! molecular dynamics
NSW = 3400 ! no of electronic steps
NBLOCK = 1 ; KBLOCK = 50
ISYM = 0 ! switch of symmetry
POTIM = 10 ! timestep fs
SMASS = 2 ! NVT ensemble (Nose mass)
TEBEG = 300 ; TEEND = 2000 ! temperature
Parallelization flags
NPAR = 1
LPLANE = .TRUE.
DOS Related values:
ISMEAR = 0 ; SIGMA = 0.1 ! O for GS,-5 for Tetra +Blochl& broadening in eV
PC-function:
NPACO = 200 ; APACO = 10.0 ! distance for P.C.
Thanks
Faruq
<span class='smallblacktext'>[ Edited ]</span>
Last edited by s9811016 on Thu Sep 13, 2012 10:03 am, edited 1 time in total.
Faruq
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Re: RDF problem from MD output
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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