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Where is the DYNMATFULL file? (vasp6.1.1)

Posted: Wed Oct 28, 2020 3:11 pm
by wangknju
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?

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

Posted: Thu Oct 29, 2020 7:13 am
by ferenc_karsai
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.