Pls forgive me for asking this question.
I want to calculate energies of my system at different temperatures. I am doing MD calculations specfying TBEG and TEND. Here is my INCAR file
PREC=Normal
ENMAX = 520
ISMEAR = 1; SIGMA = 0.2
ISIF=2
IBRION = 0
POTIM = 0.5
GGA = 91
NSW = 100
EDIFF=1E-6
NBANDS=77
TEBEG=353
TEEND=353
I did two calculations using the same optimized structure to compare my results. I used TBEG=353 for the first one and TBEG=433 for the second one. VASP decreased the temperature by 4 K in each time and obtained different energies at 353 K. Why did it happen?
Am I doing something wrong or is there a different way to calculate energies at different temperatures?
Thanks...
Erdem
Energies at different T
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quaestor
Energies at different T
Last edited by quaestor on Mon Oct 02, 2006 5:24 pm, edited 1 time in total.
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support_vasp
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Re: Energies at different T
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