[Pw_forum] fhi2upf.f90

[ramesh kumar]

Dear Munima

thanks for ur help. i have followed ur suggestions and it created the pp.UPF but i have one more question

it didnt take "l" value correctly.... Rcut and E pseu everything is (zero) different from the available upf files.....

i have copied the information and given below...

nl pn  l   occ               Rcut            Rcut US             E pseu
3S  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
3P  0  1  6.00      0.00000000000      0.00000000000      0.00000000000
4S  0  2  2.00      0.00000000000      0.00000000000      0.00000000000
3D  0  3  5.00      0.00000000000      0.00000000000      0.00000000000

is there something wrong ?????????

thanks again

On Thu, 07 Aug 2008 Munima Bora Sahariah wrote :
>Dear Ramesh
>
>yesterday I tried the same fhi2upf.x for Ba pseudopotential. Below is the
>input.
>
>Input file > 56-Ba.GGA.fhi
>read_fhi: assuming abinit format
>Pseudopotential with NLCC successfully read
>DFT read from abinit file: *
>DFT > pbe
>Wavefunction # 1: label, occupancy > 6S, 2
>Wavefunction # 2: label, occupancy > 5P, 6
>Wavefunction # 3: label, occupancy > 5S, 2
>Wavefunction # 4: label, occupancy > 4P, 6
>Pseudopotential successfully converted
>Output PP file in UPF format :  56-Ba.GGA.fhi.UPF
>
>thanks
>
>munima
>
>
>
>
> >
> >
> > Dear all
> >
> > i want to convert the pseudopotential from abinit form to pwscf form. i
> > used the executable fhi2upf.x. it asked (wavefunction 1,2,3 and 4) label
> > and occupancy
> >
> > print '("Wavefunction # ",i1,": label, occupancy > ",$)', i
> >      read (5,*) els(i), oc(i)
> >      nns (i)  = 0
> >      lchi(i)  = i-1
> >      rcut(i)  = 0.0d0
> >      rcutus(i)= 0.0d0
> >      epseu(i) = 0.0d0
> >
> > i compared with the available UPF format and it should be nl and occupancy
> > but how to feed it???????
> >
> > with regards
> > K. Ramesh Kumar
> > Research scholar
> > Department of physics
> > IIT Madras
> > Chennai-600036_______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>Dr. Munima B. Sahariah
>PI, DST Fast Track Project
>IASST, Guwahati
>Assam, INDIA
>
>
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With regards

K. Ramesh Kumar
Research Scholar
Department of Physics
IIT-Madras
Chennai-600 036
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