[Pw_forum] How to generate old-version UPF files

[Lorenzo Paulatto]

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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>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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