[Pw_forum] PP for Rhenium

vicky singh kirtinandan07 at gmail.com
Mon Jun 14 08:24:44 CEST 2010

I am performing pw.x on Nickel system with  *Ni.pbe-nd-rrkjus.UPF P**P*. I
want to study effect of Rhenium as an alloying element in Nickel so i used
the only available PP *Re.pw91-n-van.UPF*. but it is giving me the error.
most probably the exchangr correlation function are not of same type for Ni
and Re.
can any body suggest me what is the problem and if PP is a problem how to
get *pbe PP* for Re


     Program PWSCF     v.4.0.4  starts ...
     Today is 14Jun2010 at 12: 2:24

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     from readpp : error #         3
     inconsistent DFT read

     stopping ...


Research student
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