<P>
<BR>
Dear Munima<BR>
<BR>
thanks for ur help. i have followed ur suggestions and it created the pp.UPF but i have one more question<BR>
<BR>
it didnt take "l" value correctly.... Rcut and E pseu everything is (zero) different from the available upf files.....<BR>
<BR>
i have copied the information and given below...<BR>
<BR>
nl pn l occ Rcut Rcut US E pseu<BR>
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000<BR>
3P 0 1 6.00 0.00000000000 0.00000000000 0.00000000000<BR>
4S 0 2 2.00 0.00000000000 0.00000000000 0.00000000000<BR>
3D 0 3 5.00 0.00000000000 0.00000000000 0.00000000000<BR>
<BR>
is there something wrong ?????????<BR>
<BR>
thanks again<BR>
<BR>
On Thu, 07 Aug 2008 Munima Bora Sahariah wrote :<BR>
>Dear Ramesh<BR>
><BR>
>yesterday I tried the same fhi2upf.x for Ba pseudopotential. Below is the<BR>
>input.<BR>
><BR>
>Input file > 56-Ba.GGA.fhi<BR>
>read_fhi: assuming abinit format<BR>
>Pseudopotential with NLCC successfully read<BR>
>DFT read from abinit file: *<BR>
>DFT > pbe<BR>
>Wavefunction # 1: label, occupancy > 6S, 2<BR>
>Wavefunction # 2: label, occupancy > 5P, 6<BR>
>Wavefunction # 3: label, occupancy > 5S, 2<BR>
>Wavefunction # 4: label, occupancy > 4P, 6<BR>
>Pseudopotential successfully converted<BR>
>Output PP file in UPF format : 56-Ba.GGA.fhi.UPF<BR>
><BR>
>thanks<BR>
><BR>
>munima<BR>
><BR>
><BR>
><BR>
><BR>
> ><BR>
> ><BR>
> > Dear all<BR>
> ><BR>
> > i want to convert the pseudopotential from abinit form to pwscf form. i<BR>
> > used the executable fhi2upf.x. it asked (wavefunction 1,2,3 and 4) label<BR>
> > and occupancy<BR>
> ><BR>
> > print '("Wavefunction # ",i1,": label, occupancy > ",$)', i<BR>
> > read (5,*) els(i), oc(i)<BR>
> > nns (i) = 0<BR>
> > lchi(i) = i-1<BR>
> > rcut(i) = 0.0d0<BR>
> > rcutus(i)= 0.0d0<BR>
> > epseu(i) = 0.0d0<BR>
> ><BR>
> > i compared with the available UPF format and it should be nl and occupancy<BR>
> > but how to feed it???????<BR>
> ><BR>
> > with regards<BR>
> > K. Ramesh Kumar<BR>
> > Research scholar<BR>
> > Department of physics<BR>
> > IIT Madras<BR>
> > Chennai-600036_______________________________________________<BR>
> > Pw_forum mailing list<BR>
> > Pw_forum@pwscf.org<BR>
> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>
> ><BR>
><BR>
><BR>
>Dr. Munima B. Sahariah<BR>
>PI, DST Fast Track Project<BR>
>IASST, Guwahati<BR>
>Assam, INDIA<BR>
><BR>
><BR>
>-----------------------------------------------------------------------------------<BR>
>This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.<BR>
>http://www.iitg.ac.in<BR>
</P>
With regards
<br>
<br>
K. Ramesh Kumar
<br>
Research Scholar
<br>
Department of Physics
<br>
IIT-Madras
<br>
Chennai-600 036<br><br>
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