[Pw_forum] Xcrysden crashes!

[Gabriele Sclauzero]

Dear Bertrand,

Bertrand SITAMTZE wrote:
> I found that somebody got the same problem in 2007. See the link:
> 
> http://www..democritos.it/pipermail/xcrysden/2007-December/000440.html
> 
> I went through the forum and I didn't got any solution.

Did you mean that you already posted on the xcrysden users forum and got no solution? I 
think that the correct forum to search for a solution to your problem is the xcrysden 
mailing list, although many people from the QE community uses xcrysden.

You can subscribe (and then post) to the xcrysden forum through this link:

http://www.democritos.it/mailman/listinfo/xcrysden

In order to help the troubleshooting you should give more details (version of the program, 
static binaries or compiled by yourself, on which HW/SW, ...).

Regards,

GS


> 
> Thanking for any help
> 
> 
> ************************
> Bertrand SITAMTZE
> PhD student
> Department of Physics
> University of Yaounde
>  I-Cameroon
> *************************
> 
> 
> 
> 
> 
> --- En date de : *Mar 1.9.09, Lorenzo Paulatto /<paulatto at sissa.it>/* a 
> écrit :
> 
> 
>     De: Lorenzo Paulatto <paulatto at sissa.it>
>     Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li
>     À: "PWSCF Forum" <pw_forum at pwscf.org>
>     Date: Mardi 1 Septembre 2009, 12h16
> 
>     In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE 
>     <siyouber at yahoo.fr </mc/compose?to=siyouber at yahoo.fr>> ha scritto:
>      > Please, I would like you to help with the section concerning the
>     1 1S, 2 
>      > 2S and 2 2P reference states. I mean, what should I put in the
>     following 
>      > section?
> 
>     That's exactly what I told you in the other email: you need two
>     reference 
>     wavefunction per value of l
>     e.g. you could do something like this:
> 
>     5
>     1S  1  0  2.00   0.00   0.75000000000      1.10000000000
>     2S  2  0  0.80   0.00   0.75000000000      1.10000000000
>     2S  2  0  0.00   0.10   0.75000000000      1.10000000000
>     2P  2  1  0.20   0.00   0.75000000000      1.10000000000
>     2P  2  1  0.00   0.10   0.75000000000      1.10000000000
> 
>     for the second reference (that one that does not have the eigenvalue 
>     energy) occupation must be zero. The reference energy (in my example
>     0.10) 
>     has to be chosen by testing and error; it will likely be in the range 
>     -0.20 to 1.0
> 
>     best regards
> 
>     -- 
>     Lorenzo Paulatto
>     SISSA  &  DEMOCRITOS (Trieste)
>     phone: +39 040 3787 511
>     skype: paulatz
>     www:   http://people.sissa.it/~paulatto/
>     <http://people.sissa.it/%7Epaulatto/>
> 
>          *** save italian brains ***
>       http://saveitalianbrains.wordpress.com/
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> 
> start: 2008-09-03 end: 0000-00-00
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
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