Dear wien2k experts,
I am doing the scf calculation of LiMnPO4 (pnma space group), but the
convergence is very slow. Up to now ,I just have perform -ec 0.0001 convergence
successfully, the convergence of the charge (:DIS) is >0.01 after 170
iterations. I aim to converge the :DIS <0.0001.
I find my case is similar with the mail-listing
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18290.html),
prof. Laurence Marks said 'For general reference, this turned out to be a
compiler bug.' Is the bug assoicated with the element? Considering that there
is no problem in calculating Li6CoO4.
I am using version 18.2 of wien2k. How can solve this problem? I have no clue.
Looking forward to your suggestions.
regards,
Min Lin,
phd student in China, Xiamen university, department of chemistry.
E-mail address: 2236673...@qq.com
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