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
Bests
Ettore
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
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************
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