Now what is the right method. how to get the required PP of Rhenium i mean xc functional with pbe approximation. i need the result which has to have the reliability. is there any way out.<br><br>regards<br>vicky singh<br><br>
<div class="gmail_quote">On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear vickysingh<br>
It means that you are forcing the code to use a PP generated by using some xc<br>
functional as a PP generated by using a different xc functional. You do it at<br>
your own risk because it is, in principle, wrong, and can lead to<br>
unpredictable (and not acknowledged by the community) results. If you know<br>
what are you doing, you can force a given xc functional by means of the<br>
input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to gain<br>
further insight...<br>
Hope this helps<br>
Giuseppe<br>
<div><div></div><div class="h5"><br>
On Monday 14 June 2010 12:19:05 vicky singh wrote:<br>
> Hi<br>
> Thank you very much. but sorry i could not understand<br>
> "Use - at your own risk - input variable input_dft to force the usage<br>
> of the DFT you like. "<br>
> can you please help.<br>
><br>
> regards<br>
><br>
> vickysingh<br>
> Research student<br>
> Bangalore<br>
><br>
> On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi<br>
<<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
> > On Jun 14, 2010, at 8:24 , vicky singh wrote:<br>
> > > from readpp : error # 3<br>
> > > inconsistent DFT read<br>
> ><br>
> > From the user guie:<br>
> > "10.1.0.6 .x stops with inconsistent DFT error<br>
> > As a rule, the flavor of DFT used in the calculation should be the<br>
> > same as the one used<br>
> > in the generation of pseudopotentials, which should all be<br>
> > generated using the same flavor<br>
> > of DFT. This is actually enforced: the type of DFT is read from<br>
> > pseudopotential files and it<br>
> > is checked that the same DFT is read from all PPs. If this does not<br>
> > hold, the code stops<br>
> > with the above error message. Use - at your own risk - input<br>
> > variable input_dft to force<br>
> > the usage of the DFT you like."<br>
> ><br>
> > > Research student<br>
> ><br>
> > ...and searching the documentation in case of errors is not part of<br>
> > research, is that true?<br>
> > ---<br>
> > Paolo Giannozzi, Dept of Physics, University of Udine<br>
> > via delle Scienze 208, 33100 Udine, Italy<br>
> > Phone +39-0432-558216, fax +39-0432-558222<br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
</div></div>--<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
********************************************************<br>
<font color="#888888"><br>
Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
v. Salaria Km 29,300 - C.P. 10 <br>
I 00016 - Monterotondo Stazione (RM) <br>
Tel + 39 06 90672836 - Fax +39 06 90672316 <br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
</font><div><div></div><div class="h5">_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br>