On Tue, 30 Jan 2007 yukihiro_okuno at fujifilm.co.jp wrote: YO> Dear PWscf usrs. YO> YO> I've just started to use PWscf. YO> So, sorry such a basic question like below. YO> YO> I want to use pseudo-potential of Bi. YO> But there are no Bi pseudo potential. YO> YO> So I want to use Vanderbilts's code to generate pseudo potential YO> and convert to upf format by upftools. YO> YO> But I can't found the manual about upftools in PWscf directory.
dear yukihiro, the ultimate manual is always the source code. ;-) the usage of the upf converter programs is rather simple. just run, e.g.: ./uspp2upf.x bi_ps.uspp and you'll create: bi_ps.uspp.UPF you should edit the INFO section of the file to reflect the creation of the potential. however now a word of warning. the Bi potential parameters in the vanderbilt package seem to need a little tweaking with the current vanderbilt code to create a 'clean' pseudopotential. i have (rather recently) tried to tweak the parameters so that the potential looks clean, but i am still waiting for the confirmation that they were tested successfully (jess?). if you are willing to do the required careful tests yourself, just let me know and i can send you the upf files right away (i can't post them to the mailing list due to size limitations). YO> Where is the manual on upftools which I should read, YO> ( I also use virtual crystal approximation so, I want to use virsual.x) YO> and how to use vdb2upf.x for virtual.x the same is true than for uspp2upf.x. you can also those tools interactively without any arguments and they will ask for the required information. cheers, axel. YO> YO> Sincerely YO> YO> YO> YO> YO> YO> _______________________________________________ YO> Pw_forum mailing list YO> Pw_forum at pwscf.org YO> http://www.democritos.it/mailman/listinfo/pw_forum YO> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
