[Pw_forum] Problems with 'relax' calculations

Ettore Baldini Neto neto.baldini at gmail.com
Wed Feb 16 14:18:41 CET 2011

Dear users,

I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages. 
I'm attaching my input  in order to get some insight in what's going on. Is there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not considering it. But  what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.

Thanks for your help



PS.  The last thing it writes in the output is:

iteration #  4     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.95E-07,  avg # of iterations =  3.2

     negative rho (up, down):  0.369E-02 0.000E+00

     total cpu time spent up to now is   8905.97 secs

     total energy              =    -481.99306649 Ry
     Harris-Foulkes estimate   =    -481.99307188 Ry
     estimated scf accuracy    <       0.00002695 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization

Dr. Ettore Baldini-Neto
W.von Braun Center for Advanced Research, Campinas, Brazil

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