Once again:
Do you mean MSR1 or MSR1a The little "a" makes a big difference
and you can only compare PRATT and MSR1 for mBJ, but not MSR1a.
Of course, a second try could be to use MSR1a and mBJ (without SO) and
check how much the structure changes.
> performance of MRS1a and PRATT when us
Dear Prof. Blaha, Marks and WIEN2k community,
I will try the second option ("to use MSR1a and mBJ (without SO)
and check how much the structure changes").
As soon as possible, I will report the results.
All the best,
Luis
2012/8/30 Laurence Marks :
> I think using
Dear Prof. Blaha,
Actually, in the MRS1a-mBJ calculation I used a case.struct
previously relaxed with MSCE-PBE. My intention was just to compare the
performance of MRS1a and PRATT when using mBJ in the band structure
calculation (as described in section 4.5.9 of the WIEN_12 Users
Guide). So, I
I think using mBJ and MSR1a is the idea -- is it valid/better compared
to just mBJ with PBE refined positions? I think it might be, but it is
hard to say.
And, of course, without -so.
On Thu, Aug 30, 2012 at 8:48 AM, Peter Blaha
wrote:
> Once again:
>
> Do you mean MSR1 or MSR1a The little
For sure, forces are NOT ok when you switch on spin-orbit coupling.
But please: think about the physics: InP is not that heavy and is a
semiconductor. You do NOT need SO for any structural relaxation as
it has negligible effects anyway.
(However, you may NEED SO for bandstructure properties, effec
Dear Prof. Laurence Marks,
Let me answer you using your previous message.
> First, a reminder. Using MSR1a with mBJ is a computational experiment.
> It may not give reasonable results, or it might -- I do not know and I
> am not sure that anyone does, yet. The "standard" method is not to
> var
Dear Prof. Laurence Marks (and WIEN2k users),
I would like to report my recent experience in using MSR1a with
mBJ. I have a semiconductor system composed by In and P atoms that I
relaxed using PBE. After that, I tried the mBJ SCF cycle using PRATT
as recommended in section 4.5.9 of the WIEN Use
First, a reminder. Using MSR1a with mBJ is a computational experiment.
It may not give reasonable results, or it might -- I do not know and I
am not sure that anyone does, yet. The "standard" method is not to
vary the atomic positions with mBJ, but this may not be optimal.
One thing to check, in y
Dear Prof. Marks,
Thank you very much for replying immediately. I was just replying to
your post.
As in userguide of wien2k, it is suggested to edit the case.inm and change
MSR1a with PRATT as MSR1a leads to convergence problems in mBj. Hence, I
performed the calculations by changing MSR1a with
Dear Prof. Blaha,
I have changed the PRATT with a mixing factor between 0.2-0.5 in case.inm
not as small as you suggest. Thanks for this new information. I will try
the suggested value and see what happens.
Thanks
Madhav
On Wed, Aug 22, 2012 at 2:37 PM, Peter Blaha
wrote:
> It looks as if the mB
Dear wien users and developers,
I am working on some 3d TM oxides. With a normal scf cycle with or
without inclusion of U value, I got good convergence in energy and charge.
This oxide material is reported to have a bandgap of approx. 0.3 eV. In
GGA, I do not observe any gap. In the meantime e
I am sure Peter had a typo - I think he meant MSR1 not MSR1a. Whether MSR1a
is a good idea with mBJ is currently unclear; there was a recent discussion
of this, look in the email archives.
A good topic where readers of this list could contribute is testing whether
MSR1a with mBJ is physically reas
No gap with high U reminds me the situation that I've observed in an
oxide with orbital degeneracy. Eventually, I had to lower the unit cell
symmetry to allow for some orbital order which also opened a gap at U
value adequate for that system.
So, maybe, that is the problem in your case too.
What
A Pratt greed of 0.5 or 0.2 will in general be very, very, very unstable.
0.03 may be too small.
After a few Pratt cycles let MSR1 take over with a greed of 0.1 if you want
to be conservative.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Nor
It looks as if the mBJ calculation has completely crashed. "Constant"
tests are "unusual" and point to some other problem which you overlooked.
restore_lapw gga_calc
runsp -i 1(with GGA) (because you need good vsp and vresp files)
change to mBJ in case.in0; rm *.bro*
what did you set in case.i
Can you send the case.scf file to me directly? I am curious why MSR1 does
not converge well for some mBJ and there are some things printed in
case.scfm which may explain.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
ww
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