raamesh123 at rediffmail.com
Thu Aug 7 04:35:39 CEST 2008
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
epseu(i) = 0.0d0
i compared with the available UPF format and it should be nl and occupancy but how to feed it???????
K. Ramesh Kumar
Department of physics
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