[Pw_forum] problem in vc-relax
Alexander G. Kvashnin
agkvashnin at gmail.com
Tue Oct 4 21:34:26 CEST 2011
Dear QE users,
I have some trouble with obtaining energy of atomic hydrogen using LDA
pseudopotentials. When I ran my calculations I have the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from calbec : error # 1
size mismatch
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
But when I try to use GGA pseudos I haven't got this error, and calculation
done successfully
Has anyone known what's problem? input file attached.
Thanks for any advice
--
Sincerely yours
*Alexander G. Kvashnin*
--------------------------------------------------------------------------------------------------------------------------------
Second year of master degree study
Moscow Institute of Physics and Technology http://mipt.ru/
141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia
Junior research scientist
Technological Institute for Superhard
and Novel Carbon Materials
http://www.ntcstm.troitsk.ru/
142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
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