Queries about input and output files, running specific calculations, etc.
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nkxirainbow
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#1
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by nkxirainbow » Fri May 20, 2011 6:18 am
Dear all:
In the vasp manual of "April 23, 2009", it is written in IBRION=6:"
The final elastic moduli including both, the contributions for distortions with rigid ions and the contributions from the ionic relaxations, are summarized at the very end. TOTAL ELASTIC MODULI (kBar)?
When I use IBRION=8 (vasp5.2.
, "
ELASTIC MODULI IONIC CONTR (kBar)" is written in OUTCAR. It is the TOTAL ELATIC MODULLI ?
Thanks in advance :p
Last edited by
nkxirainbow on Fri May 20, 2011 6:18 am, edited 1 time in total.
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admin
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#2
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by admin » Thu May 26, 2011 4:59 pm
please read the manual: for IBRION =8, the contributions of the ionic relaxations to the elastic moduli are NOT accounted for.
Last edited by
admin on Thu May 26, 2011 4:59 pm, edited 1 time in total.