[Wien] Very slow scf convergence (monotonic changes in one direction)."ERROR in reading files, restarted"

[踢球者]

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: 2236673859 at qq.com
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