[Wien] Convergence problem with cLDA method

[Laurence Marks]

Frankly, I think you have no problem!

The constrained approach will give you a spectroscopic Hubbard U within
perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
anything real

_____
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 Thu, Nov 22, 2018, 3:33 PM karima Physique <physique.karima at gmail.com>
wrote:

> Dear Dr. Gavin Abo;
>
> I use WIEN2k_18.2  and I have already tried this method on a material
> based on Iron and it works very well but for another material based on Mn,
> the calculation did not converge.
> do I have to change semaring, or K-point (200 points have been chosen),
> mixing factor, Rkmax (8.5 was chosen) ??
> do you have a proposal for this problem?
>
> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo <gsabo at crimson.ua.edu> a écrit :
>
>> What WIEN2k version are you using?  I expect it to run well in WIEN2k
>> 18.2 but I haven't tried that calculation with it yet.
>>
>> Does the old NiO.sh script work, which was given in the post:
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14460.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=p4MhLFt6_SA6s3zr8VO8HbSzpoUSIdEU1u4lxeqqJ9g&e=>
>>
>> There is also:
>>
>>
>> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__wien2k-2Dalgerien1970.blogspot.com_2016_08_how-2Dto-2Dcalculate-2Du-2Dparameter-2Din-2Dnickel.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=jObyLMUDS3OySZ9DD-riRl8PlFL7TJtbf1gDphmLTSI&e=>
>>
>> N.B., there may be a typographical error with the d energy value in
>> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
>> Usually it is better to just set the d energy 2-4 Ry above the Fermi
>> level..." in that same file [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg15599.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=uPmSanUx0s3G4HEZ_FPFJNjT3PA1cVrwxGpDFLO626g&e=>
>> ].
>> On 11/22/2018 11:15 AM, karima Physique wrote:
>>
>> Dear Wien2k user;
>>
>> Using cLDA method , I modified case.in2 according to the example in
>> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Constraint-5FU.pdf&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=HAtwkedIbcxYmZXO0-SVlXBqxslRqR0CSUj693VcKhM&e=>
>>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
>> calculation does not converge (the convergence does not exceed 0.001)
>> I ask you a solution for this problem
>> Thank you in advance
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=YXfbpgPqVGn5h4SAc-cIEMLz19e6V-1Zn3ibiI9O_9I&e=>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=CK2WN6Dnw5fmlbU8goAuCRG-R6EfPVkBCZAW-nYcZFk&e=>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181122/00f44b85/attachment.html>