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/> > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091011/4f252367/attachment.htm
