[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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