[Pw_forum] Exchange-correlation = ?

Sergei Lisenkov proffess at yandex.ru
Tue Aug 5 07:04:35 CEST 2003


Dear PW users,

I have question. I use PW with old type of pseudopotential. I found the strange line in my output file (section "Exchange-correlation"):
.....

   bravais-lattice index     =            0
     lattice parameter (a_0)   =      41.4843  a.u.
     unit-cell volume          =   17848.0255 (a.u.)^3
     number of atoms/cell      =           98
     number of atomic types    =            1
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-01
     beta                      =       0.1000
     number of iterations used =            8  TF        mixing
     Exchange-correlation      = ? (1100)
     iswitch =  3  nstep  =  100

I check it with new type of pseudo. It looks as:
 Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

I really can use only old format of pseudo. Is it error:Exchange-correlation      = ? (1100)

Thanks,
Best wishes,
Sergey



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