[Wien] Convergence problem with cLDA method

Discussion:

karima Physique

2018-11-22 18:15:41 UTC

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 by
replacing
TETRA 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

Gavin Abo

2018-11-22 19:02:06 UTC

Permalink

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/***@zeus.theochem.tuwien.ac.at/msg14460.html

There is also:

http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

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/***@zeus.theochem.tuwien.ac.at/msg15599.html
].

Post by karima Physique
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.pdfÂ 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

karima Physique

2018-11-22 21:32:50 UTC

Permalink

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?

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.
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
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 [
].
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 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
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Laurence Marks

2018-11-22 22:57:41 UTC

Permalink

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

Post by karima Physique
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?

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.
<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=>
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://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=>
].
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
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=>
<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=>

karima Physique

2018-11-22 23:18:12 UTC

Permalink

Dear Prof. Laurence Marks

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

Post by 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

_______________________________________________

Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Laurence Marks

2018-11-22 23:23:45 UTC

Permalink

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

Post by karima Physique
Dear Prof. Laurence Marks
do you mean that I have to be content with -ec 0.001 as a convergence
criterion?

Post by 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

_______________________________________________

Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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karima Physique

2018-11-22 23:43:34 UTC

Permalink

Thank you very much

Post by Laurence Marks
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

Post by karima Physique
Dear Prof. Laurence Marks
do you mean that I have to be content with -ec 0.001 as a convergence
criterion?

Post by 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

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.
<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=>
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://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=>
].
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
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=>
<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=>

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Wien mailing list
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