My Community

Dear Vasp users,
I have two specific queries on molecular dynamics runs.
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[1] QUERIE 1
I had posted a few weeks back a querie on MD run of UCl3-PuCl3 system, which is available at
http://cms.mpi.univie.ac.at/vasp-forum/ ... =4&t=17002

I have made several changes to the INCAR file. Now the run converges at each iteration. I have a specific querie on speeding up the calculation for this system. I have the following INCAR file
SYSTEM = MOLECULAR DYNAMICS RUN:
ENCUT = 300
ALGO = VERY_FAST
MAXMIX = 50
LREAL = AUTO
PREC = LOW
EDIFF = 1E-4
ISMEAR = -1
SIGMA = 0.1
ISYM = 0
NELMAX = 800
ISTART = 0
NPAR = 12
IBRION = 0
NSW = 20000
NELM = 600
NELMIN = 8
NWRITE = 0
LCHARG = .FALSE.
LWAVE = .FALSE.
TEBEG = 1200
TEEND = 1200
NBLOCK = 100
POTIM = 0.1
SMASS = 2
NBANDS = 3000

I wish to do a MD run for about 15-20 ps. How can we change the POTIM (as well as NSW) parameter accordingly to speed up the calculations, as POTIM=0.1 is becoming too expensive.
Is there any better way of doing this calculation?

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[2]. QUERIE 2
Is there a possibility of estimating the melting temperature of this system using MD. Can anybody suggest a few hints on this matter? In this case, how can I generate a random structure of a liquid (144 atoms) keeping in mind the bond-lengths of U-Cl and Pu-Cl in the liquid structure.

Thank you,

Suddhasattwa Ghosh
Thank you,

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