[Pw_forum] How to generate old-version UPF files

[Carsten Fortmann]

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
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 

-- 
Carsten Fortmann
Scientific Software Developer
QuantumWise A/S
Lersø Parkalle
2100 Copenhagen
Denmark

Phone: +45 699 01 888
Fax:   +45 698 02 801
skype: carsten.fortmann

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 490 bytes
Desc: OpenPGP digital signature
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150122/183d048b/attachment.sig>