Dear Bertrand,
I'll try to give you some hint, but without knowing the details of your
calculation there is no much one can say.
On Wed, August 26, 2009 19:28, Bertrand SITAMTZE wrote:
> I want to use a pseudopotential for Li+ ion and I am facing the following
> problems with the ld1.x code:
W
Dear Ali,
To plot the DOS, you just have to do a SCF first. The nscf part can
actually be avoid.
What is important, is to have the wavefunctions (WFs) and the
eigenvalues of all the
states you want to compute the DOS. You can do this immediatly only in a SCF
calculations. After this step, the
ysics
> North Carolina State University
>
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l.com
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Sylvian Cadars wrote:
> [...] pw.x now automatically writes the output into the default file
> ("some_file_name" in the example below) , gipaw.x does not, and keeps
> writing the files into the output of the submission system (...)
> Is there something else I can try?
you recompiled GIPAW, didn't
atch/test02.save not found
Is this observation (namely that GIPAW does use the environment variable
"ESPRESSO_TMPDIR" when "outdir" is not defined) correct? Is there
another environment variable that plays the same role in the GIPAW module?
Thanks.
Sylvian.
*Dr. Sylvian CADARS*
CEMHTI-CNRS
1D, Av. de la Recherche Scientifique
45071 Orl?ans Cedex 2, France
email: sylvian.cadars at cnrs-orleans.fr
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Dear PW users,
I am using the PW code for the study of an ionic compound. As I know (Please
tell me if I get wrong), one should know the chemical environment of the
element in the compound and generate the pseudopotential according to it. But,
if the generated pseudopotential is well transferab
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