scf convergence problem for the systems containing f-element

Qing Sun liyans... at
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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