I am testing the KPOINTs and CUTOFF to find a suitable KPOINTs and CUTOFF energy for the SIO2 stishovite structure. changing Kpoint with fixing CUToff it works well but chnging CUTOFF, the free energy stayed the same. Any body knows the solution, please let me know by email or post?
Here is my INCAR file:
SYSTEM = SiO2_stishovite
Starting parameter for this run:
NWRITE = 2 ! write-flag
ISTART = 0 ! Job :0-new ,1-cont, 2-samecut
PREC = medium ! medium , low, high
ICHARG = 2 ! charge: 0-wave,1-file,2-superposition atoms,>10-const
Electronic Relaxation:
ENCUT = 400
EDIEF = 1E-05 ! energy stopping-criterion for ELM
LWAVE = .FALSE. ! do not write the WAVECAR file
LCHARGE = .FALSE. ! do not write the CHGCAR file
LREAL = Auto ! projection done in real space
DOS related values:
ISMEAR = 0 ! O for Gaussian smear,-5 for Tetra +Blochl
SIGMA = 0.2 ! broadening in eV
Parallelization flags:
NPAR = 1 ! distribution over plane wave coefficients only
LPLANE = .TRUE. ! the data distribution in real space is done plane wise
Energy CUT OFF chnaged but free energy same
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s9811016
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Energy CUT OFF chnaged but free energy same
Last edited by s9811016 on Thu May 05, 2011 11:16 am, edited 1 time in total.
Faruq
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alex
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Energy CUT OFF chnaged but free energy same
Where is your table cutoff vs energy???
Are you sure you did everything right?
Cheers,
alex
Are you sure you did everything right?
Cheers,
alex
Last edited by alex on Thu May 05, 2011 5:59 pm, edited 1 time in total.