Dear Prof. Marks and Wien2k users,
The structure 2 is taking almost 150 iterations for each structure
(during volume optimization) and at each step I have to change iqtslave to
0 as there appears an error semicore band ranges are too large. After
converging with iqtslave 0 I am changing it t
Thank you Prof. Marks, yes the composition is same & also the k-points are
same. For 10% uncertainty I would go and complete the calculation for
structure 2.
On Tue, 19 Mar 2024 at 22:07, Laurence Marks
wrote:
> Assuming that the composition is the same and the technical parameters are
> compara
Assuming that the composition is the same and the technical parameters are
comparable, I would say that there is a 90% probability that the one that
converged in 25 iterations is lower in energy -- and a 10% uncertainty.
---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scho
Dear Wien2k users,
I have a basic question regarding convergence
achieved in structural model. If we see that one type of structure (with
definite space group symmetry) converge smoothly with much less number of
iteration ~ 25 iterations while another type of structure with
jal
Nandi [pna...@ub.edu]
Gesendet: Montag, 18. März 2024 20:53
An: 曹迎迎 via Wien
Betreff: [Wien] Basic Question on ELNES.
Dear All,
I am a little confused on a basic knowledge.
In the ELNES programme where we design the innes file, there is an option to
specify either K, L23 edge or put the val
Dear All,
I am a little confused on a basic knowledge.
In the ELNES programme where we design the innes file, there is an option to
specify either K, L23 edge or put the values of n&l
When I choose L23, the values of n and l are automatically set to n=2 and l=1 .
1. Does it mean that when
Dear Prof. Marks,
Thank you for your explanations Sir. Comments
are very informative.
with regards,
On Wed, 6 Oct 2021 at 18:30, Laurence Marks
wrote:
> Some mixer and optimization comments, to clarify.
>
> 99.999% of cases where there are convergence problems are du
Some mixer and optimization comments, to clarify.
99.999% of cases where there are convergence problems are due to:
1) Inappropriate physics. A bad model does not have to have a fixed-point
solution, that is there may be no converged solution. (Nothing says there
has to be.)
2) Inappropriate num
us.theochem.tuwien.ac.at>>
on behalf of shamik chakrabarti
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, October 6, 2021 8:29 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Basic question regarding mixing parameter & force optimization
Dear Wien2k users,
_
>>> From: Wien on behalf of
>>> shamik chakrabarti
>>> Sent: Wednesday, October 6, 2021 8:29 AM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] Basic question regarding mixing parameter & force
>>> o
gt; To: A Mailing list for WIEN2k users
> Subject: [Wien] Basic question regarding mixing parameter & force
> optimization
>
> Dear Wien2k users,
>
> I have few questions regarding mixing parameters
> & force optimization
> (1) If we reduce the
0.01, then the
>> results should be identical.
>>
>>
>> From: Wien on behalf of shamik
>> chakrabarti
>> Sent: Wednesday, October 6, 2021 8:29 AM
>> To: A Mailing list for WIEN2k users
>> Subject: [Wi
> If the convergence can be achieved properly with 0.2 and 0.01, then the
> results should be identical.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Wednesday, October 6, 2021 8:29 AM
> To: A Mailing list for WIEN2k users
behalf of shamik
chakrabarti
Sent: Wednesday, October 6, 2021 8:29 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Basic question regarding mixing parameter & force optimization
Dear Wien2k users,
I have few questions regarding mixing parameters &
force opti
I am 200% certain that these questions arise because Wien2k is not giving
you the result you think it should. I am 2000% certain it is not converging
because you have made mistakes. You must check that you have a valid
calculation.
On Wed, Oct 6 wrote:
> Dear Wien2k users,
>
>
Dear Wien2k users,
I have few questions regarding mixing parameters &
force optimization
(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
convergence will come slowly?
(2) Whether it will be accurate?
(3) If we do not get force convergence with PORT
Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some
programs.Yes. it is clear that mini calls haupt subroutine and haupt calls
..But, I would like to know background of them.Why we call this
program/subroutine and what this program do.
Sincerely,Amir _
wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Amir lot
[lot.a...@yahoo.com]
Gesendet: Mittwoch, 17. Februar 2016 04:36
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] basic-question-about-PORT-mini
Dear Prof. Blaha and and Prof. Marks,
Dear Prof. Blaha and and Prof. Marks,Thanks for your reply.But i think the main
step of min_lapw program is "SRC_mini".I have checked it ( SRC_mini) for
several times but i could not understand it because the job of subroutines are
not clear.For example, which program reads or makes struct file
The whole procedure is managed by the script min_lapw.
It starts an scf cycle (run_lapw ...)
then it calls the program mini (x mini)
and this program reads the struct file and forces (also of previous
steps) and eventually uses the PORT method to calculate the new atomic
positions (includin
Sorry, but this is asking a bit too much. You should read the code.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.n
Dear Prof. L. Marks,Thanks for your reply.Can I know the steps of your
PORT-program step by step along with the job that step/program does?If it is
possible please as:For example : XXX program reads struct file and YYY
program gets Energy and ZZZ program checks symmetry ..
With best,
Inlined
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for ge
Dear WIEN2k users,As I can guess mini or PORT program works as: The program
gets Energy ( and forces) of compound and positions of atoms which have
forces.PORT program using these data provides next new positions related to
atoms which have forces.using new generated struct file with new positi
Hi,
Yes, as you said, NE in case.in2 was not properly copied in
case.in2eece. This is due to a bug in the script runeece_lapw.
In runeece_lapw, replace these two lines
set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80`
echo $emin $nocut >> $file.in2${complex}eece
by these two
se
Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces
(2-3) before the 452, and then do runeece -p as this just does the part
where case.in2eece is created.
On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao wrote:
> Hi, Prof. Laurence:
>
> By following your suggestion, It seems that
Hi, Prof. Laurence:
By following your suggestion, It seems that everything is normal except for the
case.in2eece file. My case.in2eece is as follows:
TOT EECE (TOT,FOR,QTL,EFG,FERMI)
-12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL
Hard to say. Thoughts:
Check case.scf2up/dn and look at the Cr d-occupancy
grep :EORB *scforb*
If everything is zero then no orbital terms were being applied.
Check case.vorbup/dn -- non zero terms?
Check case.scforbup/dn
Last line should be
PRATT mixing scheme with 1.000
head case.in2
Hi, Prof. Laurence:
No, I don’t include the SO effect. The orbital potential is applied in lapw1.
Basically, I’m using the -eece flag of runs_lapw. The program flow is as
follows:
> (runeece_lapw) options: -p
Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c
Sun Jan 24 14:24:40 CST 2016> (x
That looks converged. Are you using -so, or is the orbital potential being
applied in lapw1? (Look for lapw1 -up -orb lines in :log).
On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao wrote:
> Hi, Prof. Laurence:
>
> This result is converged to large extent with respect to force, charge and
> energy.
Hi, Prof. Laurence:
This result is converged to large extent with respect to force, charge and
energy. The forces on individual atoms are all below 0.5 and the total force in
z is 3.5, which is the direction without symmetry. The :MV flag gives the
following information:
:MVORD NDM 100 L1
Did you fully converge the calculation or just do one iteration? You have
to fully converge. Also, what does "grep :MV case.scf | tail" give?
On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao wrote:
> Hi, all:
>
> I have a basic question on the DOS calculation of onsite-hybrid functional
> (ONF) calc
Hi, all:
I have a basic question on the DOS calculation of onsite-hybrid functional
(ONF) calculation. When I check the UG, I can’t find any notes about the DOS
plotting of ONF, so I assume the program flow is the same in ONF as normal (x
lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But w
Hi,
Not to my knowledge. In addition such thumb rule would be difficult
to apply when the band gap with LDA/GGA is zero.
F. Tran
On Tue, 11 Nov 2014, shamik chakrabarti wrote:
Dear wien2k users,
We know that charge transfer type band gap
(transition metal d - oxyg
Dear wien2k users,
We know that charge transfer type band gap
(transition metal d - oxygen p) is generally underestimated in simple DFT
calculation. Situation may improve a bit by using DFT+U approach, however,
more accurate band gap may be found in Hybrid-DFT calculatio
thank you very much.
warm regards
From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Tuesday, 29 October 2013 1:48 PM
Subject: Re: [Wien] basic question
x nn
and case.outputnn lists all nn-distances.
However, there is no tool which gives bond
x nn
and case.outputnn lists all nn-distances.
However, there is no tool which gives bond angles.
In principle all data are available in nn, but it is not so easy to
select "useful" angles as an output.
For every structure you may have "different angles of interest" and for
something like a d
Dear Dr. Swati,
Greetings from AMRG, ABV-IIITM, Gwalior
As you are WIEN2k userhere is an opportunity for you to attend a very
good workshop on computational condensed matter physics and materials
science IWCCMP-2013..
details are at http://tiiciiitm.com/profanurag/iwccmp
in this works
Dear all wien users and Peter Blaha sir,
Is there any file where we can get detail informations
about bond length, bond angels etc. of any system after running a simple scf
( instead of opening the structure file in Xcrysden) ?
Warm regards
Dr Swati Chaudhury
Visiting
Dear Dr. Tran,
Thanks for your reply. I will read the literature
suggested by you. Thanks a lot.
with regards,
On Fri, Oct 25, 2013 at 7:59 PM, wrote:
> Hi,
>
> It has been shown that MBJ yields (very often) band gaps which are in
> better agreement with experiment than LDA/P
Hi,
It has been shown that MBJ yields (very often) band gaps which are in
better agreement with experiment than LDA/PBE for many types of
semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there
are also a few cases where MBJ does not improve over LDA/PBE.
There is no reason to
Dear wien2k users,
I have a basic question regarding mbj potential. As GGA+U is an useful
scheme for mott-hubbard type insulator, similarly, whether acquiring mbj
potential is an good approach for any types of insulator?.
specifically, whether it is useful for both mott-hubbard and
charge-tr
42 matches
Mail list logo
