[Pw_forum] fhi2upf.x

[dev sharma]

Dear sir ,
Thanks , I successfully made a UPF format,  Please have a look on the wave
functions i include. Is these correct ????

[dev at dev try1]$ /home/dev/espresso-4.0.2/upftools/fhi2upf.x  39-Y.LDA.fhi
read_fhi: assuming abinit format
Pseudopotential without NLCC successfully read
Wavefunction # 1: label, occupancy > 5S. 2
Wavefunction # 2: label, occupancy > 5p, 0
Wavefunction # 3: label, occupancy > 4d, 1
Wavefunction # 4: label, occupancy > 4f, 0
Pseudopotential successfully converted
Output PP file in UPF format :  39-Y.LDA.fhi.UPF

Please have a look. Thanks
Yours sincerely,
Dev ,
University of Delhi,
India

On Sun, Oct 11, 2009 at 12:34 AM, Lorenzo Paulatto <paulatto at sissa.it>wrote:

>
> On Sat, October 10, 2009 20:58, dev sharma wrote:
> >  /home/dev/espresso-4.0.2/upftools/fhi2upf.x  <39-Y.LDA.fhi> 39-Y.LDA.UPF
>
> Dear Dev,
> fhi2upf does not work like that. The correct syntax is:
>  /whatever/fhi2upf.x 39-Y.LDA.fhi
> which would create 39-Y.LDA.fhi.UPF
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
>
>
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