[Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

[Samolyuk, German D.]

>This depends on how you start the EIGN calculation. From a scalar
>relativistic GGA+U calculation or just from GGA ??

I started from GGA+U scalar relativistic

>Not a big surprise. During the scf cycle the potential changes.
>Remember, by adding a constant potential, the EIGEN values would change
>by shift*NE, but the potential energy would also shift in opposite
>direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE ..
>number of electrons)

Is it possible to output the shift value? It will allow to shift ebnd by the same value in both magnetization direction calculations. I don't expect to have the same MAE energy values, but if EBND gives main contribution to the value obtained from total energy difference it will be meaningful  to discuss.

Thank you detailed explanation. I really appreciate it

German

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha at tuwien.ac.at>
Sent: Friday, December 1, 2023 2:27 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co


Initially I executed calculation in the "spirit of force theorem" with
just one iteration and obtained well converged K value calculated from
EIGEN. However reviewer mentioned that force theorem is not obeyed in
case of +U calculation - corrections are not in second order. He is
right, the K value obtained from full scf calculations and total energy
difference is ~40% higher. For just GGA both approaches gives the same
result.
-------------------------------------------

This depends on how you start the EIGN calculation. From a scalar
relativistic GGA+U calculation or just from GGA ??

And in addition it is probably again a problem of symmetry. Reliable
values can only be obtained with identical symmetry in the scalarel and
SO calculation. So you have to perform the scalarel. calc with the same
struct file (symmetry operations) and case.in2c (LM combinations) as the
2 SO calculations.

It is NOT only a matter of k-points and cannot be "fixed by x kgen -fbz
---------------------------------------------------
---------------------------------------------------
What surprises me is the non-monotonic dependence of K value as a number
of k-points. At the same time K calculated from the total energy
converged. While, the  band structure energy is part of the total energy.
------------------------------
Not a big surprise. During the scf cycle the potential changes.
Remember, by adding a constant potential, the EIGEN values would change
by shift*NE, but the potential energy would also shift in opposite
direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE ..
number of electrons)

--
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