[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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