Dear VASP users!
We have a some problem. After full relaxation (IBRION =2, ISIF = 3, ISMEAR =-5, Monchorst-Pack mesh) we obtain external pressure 3.7kb, then we have calculated dynamic with the same parameters and with IBRION =8 for this relaxed structure and have obtained external pressure -10kb. And for the phonon in GAMMA-point we haven't acoustic mode.. What is meen and what we do wrong?
<span class='smallblacktext'>[ Edited ]</span>
about full pressure
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slava_0812
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about full pressure
Last edited by slava_0812 on Tue Jun 19, 2012 10:12 am, edited 1 time in total.
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support_vasp
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Re: about full pressure
Hi,
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