Thanks Prof. Peter,
Yes, I should increase the suggested parameters and I always do that.
This is just for a test case so I kept default parameters.
regards
Bhamu
On Wed, May 8, 2019 at 6:56 PM Peter Blaha
wrote:
> Your request is anyway not meaningful.
>
> Increase RKMAX, GMAX and the IFFT
Your request is anyway not meaningful.
Increase RKMAX, GMAX and the IFFT factors in case.in1/2/0.
Increase Lvns (in1) to 6.
This will change the gap much more
On 5/8/19 9:55 AM, Dr. K. C. Bhamu wrote:
Dear Dr. Tran,
I tested two different approaches for mBJ+SO mentioned at [1]
In the
Subject: Re: [Wien] Question about mbj
Yes, I agree with you about the convergence criteria.
But, with the same files, same init and scf parameters and with same machine
how to convergence may differ in both cases? is it possible?
regards
Bhamu
On Wed, May 8, 2019 at 1:46 PM wrote:
Hi
mu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users
> >Subject: [Wien] Question about mbj
> >
> >Dear Dr. Tran,
> >
> >I tested two different approaches for mBJ+SO mentione
-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: [Wien] Question about mbj
Dear Dr. Tran,
I tested two different approaches for mBJ+SO mentioned at [1]
In the present case the ground state energy differed by an amount
0.00062938Ry and the band gap by a number 0.001eV
Dear Dr. Tran,
I tested two different approaches for mBJ+SO mentioned at [1]
In the present case the ground state energy differed by an amount
0.00062938Ry and the band gap by a number 0.001eV which is as per the
difference in the :ENE.
I know this difference is negligible and can be ignored
Dear prof. Peter Blaha
Yes. What I encountered is the gap problem :)
In my case only mBJ+SO+EECE reproduced the metal to insulator transition,
while the other methods failed.
However the energy gap is pretty large, against my expectation.
That's why I suspect an overestimation of the correlation
When you have a converged mBJ+EECE+SO calculation and you continue with
this density a mBJ+SO only calculation, do you loose the gap ? Sometimes
also with mBJ several solutions are possible and one has to start with
the correct one (FeO, CoO) to get an insulator.
Am 30.09.2016 um 10:57
Dear prof. Peter Blaha
Unfortunately, my case is a 5d system ...
I should consider my results carefully
and try other methods.
Thank you very much for your advice.
It is really helpful for me :)
- Kyohoon
___
Wien mailing list
It is usually quite reasonable to combine mBJ with EECE or U, in
particular for 4f systems, if you are interested in the description of
the band gap.
The strong correlations within 4f are handled by U or EECE, because mBJ
is too weak for 4f (maybe accounts for a U of 2 eV only), while all
Dear WIEN2k users
Can mBJ+eece show a reasonable result? i.e.,
Is there any possibility of overestimation
on the strong correlation effects?
Recently, I god some results of
mBJ+SO & GGA+SO+eece & mBJ+SO+eece
, but only mBJ+SO+eece showed an expected result.
Thank you in advance for any helpful
Convergence of mBJ calculations is sometimes a bit tricky since not only
the charge density but also the kinitic energy density (or the
vresp-files) determine the potential.
The recommended way is to start out with a PRATT mixing (with eg. 0.2)
and once the :DIS has settled a bit (decreased
Professo Blaha,
Thank you very much for your reply. Since the beginning of my
calculation I've been taking care of the mixing factor as you
recommended. Now the calculation seems to be approaching to convergence.
However I'm a little concerned now about what you call
pseudo-convergence how
Dear David,
0.4 is probably large enough such that pseudo-convergence should not
happen. Nevertheless, if you want to be sure that it's ok, you can
restart the calculation (after having done save_lapw) with the default
mixing parameters in case.inm (MSEC1 with 0.2).
F. Tran
On Sun, 9 Jan 2011,
Thank you very much for your response,
I will follow your suggestion and run the case with MSEC1 just to make sure.
I will report my results later
Once again Thank you all for the help.
David G.
Department of Physics
California State University - Los Angeles
On 01/09/2011 11:40 AM, tran at
Dear Professor Blaha and Wien users,
I'm running mBJ calculations for CuZrTiO5, spin-polarized, it has 16
atoms in the unit cell, and im running 300 k-points. My ultimate goal is
to get the band structure of this crystal.
I haven't got any problems regarding code errors, in fact up to now
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