[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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