To All:
I noted the thorough and extensive response by Nicola to the subject
question. Where were professors like him when I was a graduate student?
Speaking of which...
Many, many, many...years ago, while I was a PhD candidate in the group of
Harvey Brooks and Bill Paul at Harvard, a burning qu
Dear all
I'm used the QHA package for Cv calculation in FCC structure and works
very well. But now I try to use it for a Trigonal R (ibrav = 5) and it's
not implemented yet in QHA, there is another way to calculate that.
Thanks all.
--
Ibarra Hern?ndez Wilfredo
Master student in Materials Sci
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> Giuseppe Mattioli
> ISM-CNR, Italy
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Dear Christopher
You should try to reduce conv_thr in &ELECTRONS, in order to have a
more accurate calculation of forces and stress. Try, for instance,
with conv_thr = 1.0d-9 (and with a lower mixing_beta, 0.2~0.3 or so,
if the electronic calculation does not converge).
HTH
Giuseppe
Quoting Chr
see in the world
/ ? Mahatma Gandhi ?
Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>
College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
Yuquan Road 19A
Beijing 100049
China
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Dear Paul,
> 1.) What kind of influence a semicore state in the pseudopotential has on the
> calculation. I found some general information of
> the comparison of norm-conserving and non norm-conserving (ultrasoft)
> pseudopotentials but I don't find any good
> written descript
