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<p dir="ltr">upf_v1_format is not supported any more, use an old
version of the code. See also <a
href="http://qe-forge.org/pipermail/pw_forum/2012-September/099586.html">http://qe-forge.org/pipermail/pw_forum/2012-September/099586.html</a></p>
<p dir="ltr">Lorenzo Paulatto - Paris<br>
<br>
</p>
<div class="moz-cite-prefix">On 22/01/15 14:31, Carsten Fortmann
wrote:<br>
</div>
<blockquote cite="mid:54C0FBCE.8050606@quantumwise.com" type="cite">
<pre wrap="">you can use
upf_v1_format=.true.
in an input for for atomic
here's a link to the documentation of all input variables :
<a class="moz-txt-link-freetext" href="ftp://ftp.ictp.it/shared/qetutorial/espresso-4.2.1/Doc/INPUT_LD1.html">ftp://ftp.ictp.it/shared/qetutorial/espresso-4.2.1/Doc/INPUT_LD1.html</a>
good luck.
On 01/22/2015 02:25 PM, Chang Chen wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Doctors,
I want to calculate some doping effect based on virtual crystal approximation. The program virtual.x in espresso-5.0.2/upftools can mix two pseudopotentials. However, it seems that virtual.x can only read old-style UPF files. When I use files with <UPF version="2.0.1">, there is always a error message "Error in routine scan_begin (1): No HEADER block". I find pseudopotentials generated by atomic-5.0.2.tar.gz and pslibrary.1.0.0.tar.gz are always with a head line <UPF version="2.0.1">.
Can I generate old-style UPF files by "atomic" program or can I convert new type of UPF to the old version?
Thanks!
Regards,
Chang Chen
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<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
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