[Wien] Convergence problem with cLDA method

Fri Nov 23 00:43:34 CET 2018

Thank you very much

Le ven. 23 nov. 2018 à 00:24, Laurence Marks <L-marks at northwestern.edu> a
écrit :

> Yes, for cLDA
>
> _____
> 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, 5:18 PM karima Physique <physique.karima at gmail.com>
> wrote:
>
>> 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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>>>>>
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>>>
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