0.000
0.023 0.000 0.001 0.994 -0.001
0.004 -0.024 0.000 -0.001 0.266
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Best Regards.
Peng
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>
> your help is very much appreciated. It will be even more appreciated
> if you provide an example of a pseudopotential that works if you
> remove the input data section ( ... I guess),
> doesn't work as is (please also provide you definition of "doesn't work":
> yields an error while reading
t;
> > Thanks in advance
> > Elie KoujaesUniversity of NottsNG7 2RDUK
>
>
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23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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On Aug 31, 2012, at 22:55 , Matthew M Montemore wrote:
> I just wanted to make the community aware of this issue and help out
> anyone having similar problems.
your help is very much appreciated. It will be even more appreciated
if you provide an example of a pseudopotential that works if you
re
negative (imaginary) frequencies signal instabilities.
acoustic modes (i.e. rigid global translations on the crystal) at
gamma should always have zero frequencies but for numerical reasons
they can result in small positive or negative values that can be fixed
by the acoustic sum rule.
in you
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cture calculation. Can I say the
error of calculated band energy is within 0.001 Ry?
Best Regards.
Peng
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Hi Dear all
I want to generate PBE Norm-conserving pseudopotential for Boron and Nitrogen.
Can any body give me input file?
Thanks a lot
Bani Adam
Faculty of Science
Egypt
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