scf convergence problem for the systems containing f-element
Qing Sun
liyans... at gmail.com
Tue Jan 5 08:03:26 UTC 2016
Dear cp2k users,
here I have a question about the scf convergence for an oxides system
Gd2Zr2O7 which contains 704 atoms in the cell. I planned to optimize the
structure but the scf convergence could not be reached anyway. In order to
reach the convergence the EPS_SCF was initially set to 10-4 and then to the
default value of 10-6. But it doesn't help. I also played with the MAX_SCF
in the sections of SCF and OUTER_SCF which do not make sense either. So
could anyone please help me with this? Attached you can see my input file.
Thank you in advance.
Best regards,
Yan Li
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