[Pw_forum] Xcrysden crashes!

2009-09-02 Thread Lorenzo Paulatto 
In data 01 settembre 2009 alle ore 20:52:43, Bertrand SITAMTZE
 ha scritto:
> 4240 Aborted


Dear Bertran,
I found the solution to several months ago, but posted it in the xcrysden
mailing list. Have a look here:
http://www.democritos.it/pipermail/xcrysden/2009-February/000564.html

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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[Pw_forum] Xcrysden crashes!

2009-09-02 Thread 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 //* a 
> ?crit :
> 
> 
> De: Lorenzo Paulatto 
> Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li
> ?: "PWSCF Forum" 
> Date: Mardi 1 Septembre 2009, 12h16
> 
> In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE 
> > 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   0.750  1.100
> 2S  2  0  0.80   0.00   0.750  1.100
> 2S  2  0  0.00   0.10   0.750  1.100
> 2P  2  1  0.20   0.00   0.750  1.100
> 2P  2  1  0.00   0.10   0.750  1.100
> 
> 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/
> 
> 
>  *** save italian brains ***
>   http://saveitalianbrains.wordpress.com/
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> start: 2008-09-03 end: -00-00
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> 
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
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o  o

[Pw_forum] Xcrysden crashes!

2009-09-01 Thread Bertrand SITAMTZE 

Dear all,

I downloaded Xcrysden and installed it on one of our computer without any 
problem. But? I have not been able to do it with the other computer. The 
./xcConfigure message does well, but running the executable xcryxden crashes 
with a message similar to this:/XCrySDen/xcrysden: line 163:  4240 Aborted 
(core dumped) ${XCRYSDEN_TOPDIR}/bin/xcrys 
${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPD
DIR $XCRYSDEN_SCRATCH $ARGS > /dev/null

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.

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  a ?crit?:

De: Lorenzo Paulatto 
Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li
?: "PWSCF Forum" 
Date: Mardi 1 Septembre 2009, 12h16

In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE? 
 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???0.750? ? ? 1.100
2S? 2? 0? 0.80???0.00???0.750? ? ? 1.100
2S? 2? 0? 0.00???0.10???0.750? ? ? 1.100
2P? 2? 1? 0.20???0.00???0.750? ? ? 1.100
2P? 2? 1? 0.00???0.10???0.750? ? ? 1.100

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/

? ???*** save italian brains ***
? http://saveitalianbrains.wordpress.com/
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