s there a way that I can obtain something
similar?
Thank you very much,
Trinh Vo
Computing group
JPL/CalTech
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College of William and Mary
Physics Department
Williamsburg, VA 23187
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Thank you very much for your help.
-Niharika Joshi
(Project student, Indian Institute of Science Education and Research, Pune,
Indian)
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It's base-centered orthorhombic, so that would be #9
http://cst-www.nrl.navy.mil/lattice/struk/a11.html
Generally "A", "B", or "C" in the space group's International Symbol
denotes a base-centered system, be it monoclinic or orthorhombic.
On 02/14/2012 04:04 PM, Payam Norouzzadeh wrote:
>
**_
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/**mailman/listinfo/pw_forum<http://www.democritos.it/mailman/listinfo/pw_forum>
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>
>
> --
>
> Mike Mehl
> Naval Research Laborator
Moin,
I converted some FHI LDA pseudopotentials to UPF using fhi2upf.x.
The results from pw.x were quite strange when using these UPFs, so I dug a
bit into the code.
The FHI LDA pseudopotentials use the Perdew-Wang 92 LDA XC functional (which,
as far as I remember, is the density XC part of the
On Fri, 2012-02-10 at 19:10 +0100, mateusz dulski wrote:
> I would ask if it is possible to calculate different crystal structure
> when based on the crystalographical data we get two or more atoms in
> one position i.e mixture position?
you can use an average pseudo-potential (Virtual Crystal
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Im sorry, i was wrong. The mkl liraries were found, but it did not seem to
find the LAPACK and FFTW libs. However I carried on with the compilation,
ended without error, the only thing i noticed was the following line in the
output of the configure script:
checking for library containing
On Tue, Feb 14, 2012 at 11:11 AM, Federico Vadell
wrote:
> ?Im sorry, i was wrong. The mkl liraries were found, but it did not seem to
> find the LAPACK and FFTW libs. However I carried on with the compilation,
> ended without error, the only thing i noticed was the following line in the
> output
round.
Can anyone explain this?
Thanking in advance.
-Niharika Joshi
(Project student, Indian Institute of Science Education and Research, Pune,
India)
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Dear Niharika,
Il 02/14/2012 08:18 AM, Niharika Joshi ha scritto:
> Hello,
> I was trying out the example 08 (quantum espresso 4.3.2) where
> k-resolved DOS for Ni is calculated.
> I plotted the k-resolved DOS for Ni (d orbital) at just one k-point and
> then the total DOS.
> The DOS at one
On Tue, Feb 14, 2012 at 9:59 AM, Federico Vadell
wrote:
> Dear all,
>
> I m having trouble with the configure script since it does not seem to find
> the mkl libs. Im using espresso-PRACE and intel composer XE 2011 sp1. Ive
> tried this line:
>
> ./configure? --enable-openmp --enable-cuda
>
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