[Wien] Convergence problem with cLDA method

[karima Physique]

Dear Prof.  Laurence Marks

do you mean that I have to be content with -ec 0.001 as a convergence
criterion?

Le jeu. 22 nov. 2018 à 23:58, Laurence Marks <L-marks at northwestern.edu> a
écrit :

> 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
>>>
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