[Wien] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000

[Rui Costa]

Thank you very much, it worked.

It is a B lattice and the Oxygen has a multiplicity of 48.

I ended up doing echo 0.4 > .pratt and set tolf=0.01 with -fc 0.001 but
since it was taking a large amount of time I stopped with forces below 0.1.

Best regards,
Rui Costa.

On 20 June 2018 at 06:11, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> Usually this warning comes for B lattices and a position of high
> multiplicity (24 ??). In general I do not consider this as a problem and I
> doubt that it has anything to do with the force minimization.
>
> This problem is most likely connected with a "mixer" problem in such a
> way, that mixer keeps the non-converged forces in a MSR1a optimizitation
> below the convergence criterium and thus stops the optimization, while
> after switching back to MSR1 the converged forces are again larger than
> expected. This can even go on a couple of times.
>
> The solutions can be:
> echo 0.4 > .pratt
> run -min ...
>
> or/and  set a very tight convergence criterium (eg. tolf= 0.1 in
> case.inM). With the latter it does not stop at the "false convergence", but
> it may also not stop automatically. Once the positions have moved and E-tot
> settles at a better value, you can manually change to MSR1 and check the
> final converged forces.
>
>
>
> Am 19.06.2018 um 18:36 schrieb Rui Costa:
>
>> 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 at zeus.theochem.tuwien.ac.at/msg13899.html] and [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.a
>> t/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.
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------
> -------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180702/078ed086/attachment.html>