Dear wien2k users, I am trying to minimize the positions of the compound YIG to get forces below 1 mRy/bohr but instead I am always getting forces around 3 mRy/bohr, and in every iteration I am getting the warning message: "LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000", where atom 4 is the Oxygen and it is the only with free structural parameters.
I have searched the mailing list ([ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13899.html] and [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14393.html]) and it seems that the problem is a low RKmax but I have done the calculations from RKmax=6 to 10 and the warning persists. Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears. Should I increase the RKmax until I no longer get the warning or is there an alternative? Best regards, Rui Costa.
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