Where is the DYNMATFULL file? (vasp6.1.1)

Queries about input and output files, running specific calculations, etc.


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wangknju
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Where is the DYNMATFULL file? (vasp6.1.1)

#1 Post by wangknju » Wed Oct 28, 2020 3:11 pm

PREC = Accurate
ISYM = 0
ISTART = 0
ICHARG = 2
IALGO = 48
NCORE = 6
NPAR = 6
#Electronic Relaxation
ENCUT = 600.00 eV
EDIFF = 1.0E-5
#Ionic relaxation
EDIFFG = -1.0E-3
IBRION=6; PHON_NSTRUCT=-1; NFREE=2
POTIM = 0.01
NSW = 1
ISIF = 2
ISMEAR = -5
SIGMA = 0.1
LWAVE = FALSE
LREAL = Auto
------------------------------------------------------------
Only found DYNMAT file after the calculation.
Does it need some post-processing to get it?

ferenc_karsai
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Re: Where is the DYNMATFULL file? (vasp6.1.1)

#2 Post by ferenc_karsai » Thu Oct 29, 2020 7:13 am

You correctly set PHON_NSTRUCT<0, but you also need to set:
PHON_LMC=.TRUE.

You need to do this because the routine calculating DYNMATFULL is within an "if" clause by PHON_LMC.

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