[Pw_forum] How to use upftools ( where is the manual about upftools)

[Axel Kohlmeyer]

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> _______________________________________________
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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
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If you make something idiot-proof, the universe creates a better idiot.