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

[Laurence Marks]

If I remember correctly, the solution in that case was to update the
Fortran compiler (ifort).

1) What version of ifort are you using (or other)?
2) What are your compiler options?
3) What does "ldd $WIENROOT/mixer" give?

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, May 13, 2019, 05:36 踢球者 <2236673859 at qq.com> wrote:

> 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
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190513/6d5968b5/attachment.html>