2023 3:44 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] calculation with lmbj potential
You should look at the BVS, i.e. "grep Bond *tnn" and compare it to
what you have for bulk. You will see that you surface has bad values,
so will be unstable. You need to do a lot more thi
usersSubject: Re: [Wien] calculation with lmbj potential You should look at the BVS, i.e. "grep Bond *tnn" and compare it to what you have for bulk. You will see that you surface has bad values, so will be unstable. You need to do a lot more thinking and analysis (weeks) to find a chemically
rfaces??
> > >
> > > Thanks
> > >
> > > Regards
> > >
> > > Burhan Ahmed
> > >
> > > *Research Scholar, AUS *
> > >
> > > *From: *Laurence Marks <mailto:laurence.ma.
ilto:wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>>
> *Subject: *Re: [Wien] calculation with lmbj potential
>
> Others will probably give you suggestions about converging mBJ. Some
> deeper comments.
>
> The mos
t; Thanks
> >
> > Regards
> >
> > Burhan Ahmed
> >
> > *Research Scholar, AUS *
> >
> > *From: *Laurence Marks <mailto:laurence.ma...@gmail.com>
> > *Sent: *Saturday, July 22, 2023 6:30 PM
> > *To: *A Mailing list for WIEN2k users
sgroup does NOT add atoms. It will only split or combine positions (and
eventually even reduce the unit cell). It must come from supercell.
PS: I hope you have used MSR1a method for relaxation ? MSR1 does not
move atoms. Are the final forces all small ?
Am 24.07.2023 um 10:30 schrieb Burhan
uum or surfaces??
Thanks
Regards
Burhan Ahmed
*Research Scholar, AUS *
*From: *Laurence Marks <mailto:laurence.ma...@gmail.com>
*Sent: *Saturday, July 22, 2023 6:30 PM
*To: *A Mailing list for WIEN2k users
<mailto:wien@zeus.theochem.tuwien.ac.at>
*Subject: *Re: [Wien] calculation with
Yes, I have the relax the atomic positions using msr1 method.
I my 6ql slab I have one extra Te atom that generates from sgroup. Is there
any problem with that? Or it just created for symmetry purposes??
On Mon, 24 Jul, 2023, 1:56 pm Peter Blaha, wrote:
> Hi,
> a) Your vacuum is very large, whi
Hi,
a) Your vacuum is very large, which can create problems and cost a lot
of cpu time. 20 Ang are more than enough.
b) As mentioned before: this is a doped SC, so most likely never a gap
Is it intended ?
d) Did you relax the slab in PBE ? Just the bulk coordinates are
probably nonsense.
I did not tried yet (lmbj without SOC).
OK let me try with the same directory where I have converged my pbe-GGA
calculation and let you know.
On Mon, 24 Jul, 2023, 1:47 pm , wrote:
> It seems that this calculation was never going to converge. Try to run
> lmBJ-SOC just after GGA-PBE-SOC (and sa
It seems that this calculation was never going to converge. Try to run
lmBJ-SOC just after GGA-PBE-SOC (and save_lapw) in the same directory.
Is lmBJ without SOC also showing such problems?
On 24.07.2023 10:04, Burhan Ahmed wrote:
The results from the last 20 iterations (for lmbj calculation)
slab with vacuum or surfaces?? Thanks RegardsBurhan AhmedResearch Scholar, AUS From: Laurence MarksSent: Saturday, July 22, 2023 6:30 PMTo: A Mailing list for WIEN2k usersSubject: Re: [Wien] calculation with lmbj potential Others will probably give you suggestions about converging mBJ. Some deeper
The results from the last 20 iterations (for lmbj calculation)
Analysis of parameter:
:ENE :DIS :GAP
in bi2te3lmbj.scf (showing last 20 / 1 lines)
--- ENE ---
:ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11941651
:ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11305258
:ENE
Could you show how the total energy and distance charge evolve during
the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in
case.scf)?
Before using lmBJ-SOC, did you succeed to converge a calculation on your
system using another method, like GGA-PBE or lmBJ without SOC? If yes,
Others will probably give you suggestions about converging mBJ. Some deeper
comments.
The most common reason that calculations behave badly is user error.
Sometimes this is doing the initialization wrong, often it is creating an
inappropriate model. Just because one can use x supercell or related
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