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>
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Thanks and Regards
Bramha Prasad Pandey
GLA University, Mathura.
INDIA.
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Dear all
does anybody knows where I can find documentation (richer than INPUT_CP.txt)
and/or a tutorial and
input examples to perform constrained MD simulations with the cp code?
Thanks in advance
Giuseppe
--
- Article premier - Les ho
Dear Paulatto,
Thank you very much,
Best,
Trinh
On 2/15/12 2:23 AM, "Lorenzo Paulatto"
wrote:
>On Wed, 15 Feb 2012 08:37:12 +0100, Vo, Trinh (388C)
> wrote:
>> I run a scf calculation for a system, which is base center
>>orthorhombic,
>> (space group #36). In the output file, I obtained
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After running the electron-phonon calculation there are a series of modes that
are printed in the output file. For some of the phonon vectors the pattern of
the modes look like the expected displacements but for other modes is gives a
series of zeros with a -1 cycled through the different (x,y,z
On Wed, 15 Feb 2012 08:37:12 +0100, Vo, Trinh (388C)
wrote:
> I run a scf calculation for a system, which is base center orthorhombic,
> (space group #36). In the output file, I obtained a list of kpoits in
> irreducible BZ. For ibrav > 0, I can use "kpoint.x" to generate the
> whole
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What is the best way to set up a jellium calculation? I need to use a
jellium that mimics Al but do not want to do real Al. Thanks,
Xiaoguang
On Tue, 2012-02-14 at 18:29 +0100, Henning Glawe wrote:
> fhi2upf.x has a hard-coded special case for this, and writes 'PW' in the
> resulting UPF files.
fixed. Ok, this is a problem that occurred only in an exotic case,
and was quite easy to spot ...
> ! special case : PW91 = GGX + GGC
>
On Tue, 2012-02-14 at 22:36 -0500, Wirawan Purwanto wrote:
> 4) Also, the name of the temporary file should probably be other than
> "input_tmp.in".
> It is better to use randomized filename (e.g. C function tmpnam or mkstemp)
> or make
> this file in "wfcdir" rather than current directory.
rum<http://www.democritos.it/mailman/listinfo/pw_forum>
>>
>
>
>
> --
> Michael J. Mehl
> Head, Center for Computational Materials Science
> Naval Research Laboratory Code 6390
> Washington DC
>
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am and Mary
> Physics Department
> Williamsburg, VA 23187
>
>
>
>
> --
> Wirawan Purwanto
> Research Scientist
> College of William and Mary
> Physics Department
> Williamsburg, VA 23187
>
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