upf_v1_format is not supported any more, use an old version of the
code. See also
http://qe-forge.org/pipermail/pw_forum/2012-September/099586.html
Lorenzo Paulatto - Paris
On 22/01/15 14:31, Carsten Fortmann wrote:
you can use
upf_v1_format=.true.
in an input for for atomic
here's a link to the documentation of all input variables :
ftp://ftp.ictp.it/shared/qetutorial/espresso-4.2.1/Doc/INPUT_LD1.html
good luck.
On 01/22/2015 02:25 PM, Chang Chen wrote:
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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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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