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 > [email protected] > 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
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