[Pw_forum] fhi2upf.f90

[Munima Bora Sahariah]

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_______________________________________________
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> Pw_forum at pwscf.org
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>


Dr. Munima B. Sahariah
PI, DST Fast Track Project
IASST, Guwahati
Assam, INDIA


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