Dear all,
I'm trying to optimize a cell under external pressure, setting the PSTRESS tag to values ranging from 0 to 15 kBa.
I noticed, that although the total pressure, i.e., the average of the xx, yy and zz components appears to be converged, the individual components seems to be more scattered. For example:
PSTRESS = 3 and EDIFFG = -0.02 results in the following output:
xx yy zz: 2.86453 3.10009 2.89908
and
PSTRESS = 3 and EDIFFG = -0.00001 :
xx yy zz: 3.09167 3.33564 3.09940
The cutoff energy is large enough. Could k-point sampling be insufficient?
Thank you in advance,
Kind regards
Monica
Convergence of the individual components of the stress tensor
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mkosa
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Convergence of the individual components of the stress tensor
Last edited by mkosa on Tue Oct 30, 2012 8:57 am, edited 1 time in total.
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support_vasp
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Re: Convergence of the individual components of the stress tensor
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