I would like to know the INCAR file tags for LMBJ calculation. Is the tag below enough to include LMBJ:
METAGGA = LMBJ
LASPH = .TRUE.
LMAXMIX = 4
LMBJ calculations
Moderators: Global Moderator, Moderator
-
rishikanta_m
- Jr. Member
- Posts: 71
- Joined: Wed Jun 15, 2022 5:52 am
LMBJ calculations
Hi,
I would like to know the INCAR file tags for LMBJ calculation. Is the tag below enough to include LMBJ:
I would like to know the INCAR file tags for LMBJ calculation. Is the tag below enough to include LMBJ:
-
rishikanta_m
- Jr. Member
- Posts: 71
- Joined: Wed Jun 15, 2022 5:52 am
Re: LMBJ calculations
Yet, another question is:
1. If the calculation with LMBJ is not converged within the wall time or the given NELM, how can we restart the calculation of LMBJ from the point it stops? Is there any recipe for it?
2. Another in relation to MBJ: If we run MBJ calculation with fixed c parameter (CMBJ), and it is aborted using STOPCAR (before it hits the wall time) to save the unconverged WAVECAR. Is it reasonable/correct to restart the MBJ calculation using this unconverged WAVECAR?
1. If the calculation with LMBJ is not converged within the wall time or the given NELM, how can we restart the calculation of LMBJ from the point it stops? Is there any recipe for it?
2. Another in relation to MBJ: If we run MBJ calculation with fixed c parameter (CMBJ), and it is aborted using STOPCAR (before it hits the wall time) to save the unconverged WAVECAR. Is it reasonable/correct to restart the MBJ calculation using this unconverged WAVECAR?
-
alexey.tal
- Global Moderator
- Posts: 310
- Joined: Mon Sep 13, 2021 12:45 pm
Re: LMBJ calculations
Dear rishikanta_m,
These tags should be sufficient to enable the LMBJ functional.
These tags should be sufficient to enable the LMBJ functional.
As far as I know, with LMBJ it is not possible to restart a calculation without repeating the self-consistent-field procedure. Our expert on xc functionals is currently on vacation, but we will post an update in this thread later if he knows of a way to achieve that.1. If the calculation with LMBJ is not converged within the wall time or the given NELM, how can we restart the calculation of LMBJ from the point it stops? Is there any recipe for it?
This should work if you restart the calculation with CMBJ from the last iteration before the calculation was interrupted.2. Another in relation to MBJ: If we run MBJ calculation with fixed c parameter (CMBJ), and it is aborted using STOPCAR (before it hits the wall time) to save the unconverged WAVECAR. Is it reasonable/correct to restart the MBJ calculation using this unconverged WAVECAR?
-
rishikanta_m
- Jr. Member
- Posts: 71
- Joined: Wed Jun 15, 2022 5:52 am
Re: LMBJ calculations
Thanks for the clarification.
Would like to know more about LMBJ calculations!!
Would like to know more about LMBJ calculations!!
-
fabien_tran1
- Global Moderator
- Posts: 406
- Joined: Mon Sep 13, 2021 11:02 am
Re: LMBJ calculations
Hi,
A few things about MBJ and LMBJ:
-MBJ should not be used if your system has vacuum or an interface, because the average (integral) to calculate CMBJ = c = Eq. (3) in http://dx.doi.org/10.1103/PhysRevLett.102.226401 has no meaning for such systems. However, there are two solutions: (a) Use MBJ, but with a fixed value of CMBJ (to be specified in INCAR) or (b) use LMBJ.
-For bulk systems with no vacuum and no interface, MBJ and LMBJ should lead to the same results.
-Using LMBJ is a bit dangerous, because I am not sure at 100% that the implementation is bug free.
A few things about MBJ and LMBJ:
-MBJ should not be used if your system has vacuum or an interface, because the average (integral) to calculate CMBJ = c = Eq. (3) in http://dx.doi.org/10.1103/PhysRevLett.102.226401 has no meaning for such systems. However, there are two solutions: (a) Use MBJ, but with a fixed value of CMBJ (to be specified in INCAR) or (b) use LMBJ.
-For bulk systems with no vacuum and no interface, MBJ and LMBJ should lead to the same results.
-Using LMBJ is a bit dangerous, because I am not sure at 100% that the implementation is bug free.