On 3/16/11 6:15 PM, Paolo Giannozzi wrote:
>
> On Mar 16, 2011, at 19:01 , Nicola Marzari wrote:
>
>> Worse case scenario: download/compile the fritz-haber pseudopotential
>> code, generate the troullier-martins Ti there, and convert it to UPF
>> with the fhi2upf tool in the upftools directory of
On Mar 16, 2011, at 19:01 , Nicola Marzari wrote:
> Worse case scenario: download/compile the fritz-haber pseudopotential
> code, generate the troullier-martins Ti there, and convert it to UPF
> with the fhi2upf tool in the upftools directory of Q-E.
this can be done directly with the "atomic"
w_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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On Mar 16, 2011, at 18:49 , Tyler Gordon wrote:
> If anybody has created it, may I request it?
you may, even if nobody has ever created one
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
On 3/16/11 5:49 PM, Tyler Gordon wrote:
> Hello,
> I am a new user of QE. I am looking for a norm conserving
> pseudopotential for Ti. If anybody has created it, may I request it?
> Thank you.
Worse case scenario: download/compile the fritz-haber pseudopotential
code, generate the
Hi Derek,
Of course I have it taken from the XS example pseudo files, I used it
first on the diamondh case (I just duplicate and adapted the data files)
Best
Alain
Le 16 mars 11 ? 16:41, Derek Stewart a ?crit :
> Hi Alain,
>
> A quick question on your problem with the Ch atom. Did you have
Dear Espressionists,
I tried to run the diamond example in espresso-4.2-examples/examples/
XSpectra_example and it works fine using espresso-4.2. Threfore I
duplicated the diamond files to make the calculation on graphite and
the input looks like:
calculation='scf'
Hi Tyler and Nicola,
I have put together a database of pseudopotentials at the following
location:
http://charter.cnf.cornell.edu
This contains pseudopotentials from QE, Abinit, and Qbox.
If you search under Ti,
http://charter.cnf.cornell.edu/psplist.php?element=Ti
you will find several in
Hello,
I am a new user of QE. I am looking for a norm conserving pseudopotential
for Ti. If anybody has created it, may I request it?
Thank you.
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Please, have a look in the xcrysden documentation:
http://www.xcrysden.org/doc/XSF.html
Giovanni
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna
On Mar 8, 2011, at 24:28 , Tram Bui wrote:
> I have post a question regarding the single atom calculation
> for carbon simple cubic system last month [...] the calculation
> ran fine using espresso-4.1.3 (older version), but not for
> espresso-4.2.1 (latest version)
the old version used to
On Mar 8, 2011, at 6:15 , Riping WANG wrote:
> when I use cppp.x to generate an xsf file for an vc-cp output file
> with nstep=1000 there will be cell vectors and atomic positions in
> xsf file. what is this cell vectors and atomic positions stand for?
I know nothing about cppp.x, but the code
On Mar 16, 2011, at 1:11 , xuhui luo wrote:
>
> But what I would like to do is to taking inner product of (n,k)
> from one structure and (n',k') from another perturbed structure.
> Thus I need to read two set of wavefunction at the same time.
> Do you have suggestions to deal with this situation?
ce.
Yours
P Shok
UMD
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Dear QEers:
Sorting phonons by magnitude and band index are two ways to plot phonon
dispersions. Especially, the later is important for the precise understanding
of phonons and for the calculation of some physical parameters, like Gruneissen
constants. I have written a small code (named
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