[Pw_forum] fhi2upf.f90

ramesh kumar raamesh123 at rediffmail.com
Thu Aug 7 04:35:39 CEST 2008

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
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