For reference, the paper describing the MSR1 and MSR1a algorithms has
just appeared in print
Fixed-Point Optimization of Atoms and Density in DFT
DOI: 10.1021/ct4001685
The version described is what will be available in the next Wien2k
release -- the current version is slightly less stable but st
As a followup to some recent questions about converging MSR1a, I wanted to
put a few comments out on the accuracy of a converged MSR1a calculation and
what it really is for everyone.
MSR1a is not something you will find (to my knowledge) in any other DFT
code, it is fundamentally different. Perhap
Out of curiosity, I wonder how many people have used MSR1a yet, and
how well it works.
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks
For my own information, I would like information (perhaps to my
private information) from anyone who has used MSR1a. My group now uses
it as the default, as I believe does Peter and a few others. (There
will be a new, better version in the next release). Refs to papers
where it has been used would
I am finally about to submit a proper paper on the MSR1a algorithm. If it
has been used in any papers I would appreciate the citation. Thanks.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-8
Dear Wien2k community (and specially Prof. Marks),
Is there any situation where the "old" "mini" may present a better
performance than "MSR1a" or this is an almost impossible situation ?
I am working with III-V semiconductors and their heterostructures.
Sometimes I am trying to optimize the
I have a suspicion that for some systems MSR1a does not do so well and it
is associated with a large discrepancy in the new charge density (:NEC03).
This may be a source of problems, or just a symptom. If you have cases
where MSR1a was not bahaving so well can you please check this and let me
know.
It's is not impossible, but my intuition is that it is more likely with
hard problems involving d or f electrons.
And, yes, I don't think it is good to fix the bulk, and don't expect it to
save time.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern Univers
For sure there can be examples where the old min_lapw is faster, but
experience is that usually run -min is faster than min_lapw.
I have a different opinion about constraining positions. I'm using this
very frequently and have no problems with it.
But: don't be surprised if on these constrained
Dear Prof. Marks and Prof. Blaha,
Thank you very much for your comments.
All the best,
Luis
2016-01-28 12:54 GMT-02:00 Peter Blaha :
> For sure there can be examples where the old min_lapw is faster, but
> experience is that usually run -min is faster than min_lapw.
>
> I
Dear Prof. Marks,
What do you mean with "a large discrepancy in the new charge density" ?
I am facing some problems with a change in :NEC03 around 2.15. Would
this be the case ?
All the best,
Luis
PS: I am using Wien2k-13
2014-09-16 9:42 GMT-03:00 Laurence Marks :
> I h
A small discriepancy (grep -e :NEC03 case.scf) would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.98254 Valence
i.e. around 0.0175
A large one would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.68254 Valence
i.e. around 0.3175
A difference of 2.15 says that there is
Dear Prof. Marks,
I found my mistake !
Thank you for your attention !
All the best,
Luis
2014-09-17 11:10 GMT-03:00 Laurence Marks :
> A small discriepancy (grep -e :NEC03 case.scf) would be
> :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.98254 Valence
> i.e.
Dear Prof. Marks,
I did new tests with the "problematic" system and I got some
"interesting" results.
Roughly speaking, I have a set of case.struct files to optimise internal
parameters. I got them through "x optimize" using option 8 ( VARY C/A RATIO
and VOLUME (2D-case) (tetr and hex lattic
Without knowing exactly what this is, almost certainly this is clmextrapol
related, perhaps no prior data from lstart. I am 99% certain it is not a
mixer bug. If there are NaN in the density files things can go wrong in the
mixer, perhaps an infinite loop. That is something which is very hard to
co
Dear Wien2k users,
I'm working in a charged supercell and I want to obtain its optical
properties. Should I minimize internal parameters before or after charging
the material?
Thanks,
Yocefu H.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http
For a proposal (to help me continue to do some development on the
side, in addition to experiments) I would appreciate information about
MSR1a usage, particularly references to any papers where it has been
used (in press, submitted or in preparation). A prompt response would
be appreciated (and End
I'm not sure where we used MSR1a and where mini. Usually we try both.
Anyway, recent papers with structure optimizations are:
(Sorry, I don't have "endnote".)
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
Physical Review B, 84 (2011), 24541
You minimize for the ground state (initial state), and then would invoke
the Born–Oppenheimer approximation
On Thu, Dec 10, 2015 at 2:30 PM, Yocefu Hattori
wrote:
> Dear Wien2k users,
>
> I'm working in a charged supercell and I want to obtain its optical
> properties. Should I minimize internal
Dear Wien Users,
I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er
atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic
positions. This is an LDA+U(for the f orbitals of the Er) spin polarized
calculation. I have run (as suggested in the mi
First, MSR1a is a bit better in version 13, so updating would help. (13 &
14 are about the same, the next one should be better, fingers crossed.)
There are four ways this might happen (maybe)
a) You have old *bro* files around. Try deleting them.
b) Something is wrong with your inorb so your U is
N.B., the first two lines should be PRATT, but after it should be MSR1a
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see
As soon as you are having a :FRMS label, you are runnin with MSR1a,
otherwise this label does not appear.
When you restart (without *broyd* files),, there will always be one or two
PRATT steps
(without a "history" all you can do is mixing old+new density with some mixing
fraction).
Am 16.1
2014 6:28 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] MSR1a in case.inm but getting PRATT mixing
First, MSR1a is a bit better in version 13, so updating would help. (13 & 14
are about the same, the next one should be better, fingers crossed.)
There are four ways this might ha
Laurence Marks
[l-ma...@northwestern.edu]
*Sent:* Wednesday, October 15, 2014 6:28 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing
First, MSR1a is a bit better in version 13, so updating would help. (13
& 14 are about the same, the
of Laurence Marks
> [l-ma...@northwestern.edu]
> *Sent:* Wednesday, October 15, 2014 6:28 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing
>
> First, MSR1a is a bit better in version 13, so updating would help. (13
e: we recommend to use U_eff = U-J
> > and J=0
> > --
> >
> >
> > *From:* wien-boun...@zeus.theochem.tuwien.ac.at
> > [wien-boun...@zeus.theochem.tuwien.ac.at] on
...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Oliver Albertini
[o...@georgetown.edu]
Sent: Friday, October 17, 2014 6:21 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] MSR1a in case.inm but getting PRATT mixing
Is there a case.inM?
On Oct 17, 2014 7:05
This is tricky. It is dangerous to try it during a run_lapw, and the
results will be unpredictable.
If you are running on dedicated computers and not using pbs or some
other queue control then I suggest that you do "touch .stop" to
terminate them, then reduce the RMTs.
If you are running under pb
29 matches
Mail list logo
