[Pw_forum] Error diis diagonalization?
Nguyen Ngoc Ha
nguyenhalvt at yahoo.com
Wed Oct 18 17:30:02 CEST 2006
Dear PWscf Users!
I used diis diagonalization to calculte singpoint with
large cell, but result is a message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from iosys : error # 1
diis diagonalization disabled
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Using cg or david diagonalization are well!
Please help me the error!
Best regards!
Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517
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