I believe I have figured it out.
Will update you.
Thank you
Bhamu
On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg wrote:
> I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if
> it takes more time. When searching through eigenvalues, keep in mind the
> number of digits. For inst
Dear Prof. Oleg,
Before sending my last email to the mailing list, I checked with the digits
too.
Also, a simple grep command can grep the nearest number from all the files
present in the working directory and I used this trick too.
I don't really don't know where is the mistake.
Regards
Bhamu
I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if it
takes more time. When searching through eigenvalues, keep in mind the number of
digits. For instance, 0.383706 from case.scf can appear as 0.3837058 in the
eigenvalue file.
All the best
Oleg
___
But it seems that you still have MSR1a in case.inm
(Most likely the previous runsp -min was not finishing successfully).
restore the previous PBE calculation (your atomic positions have been
"destroyed"); edit case.inm and make sure you do not have MSR1a but only
MSR1. Then:
runsp
Thanks for your reply, I did a "min", but after that I did a normal mBJ and
after mBJ iniciation I ran;
nohup runsp -orb -so -p -NI -i 100 &
Pablo
Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for
mBJ) or PRATTO ? Just guessing.
-
Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious
for mBJ) or PRATTO ? Just guessing.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Wed, Mar 10, 2021
Dear WIEN2k comunity;
I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms.
I put
RxK = 7
500 k points
This system is an insulator, so after converging I did a mBJ, but the
calculation stoped at cycle 18;
in cycle 15ETEST: .13247691 CTEST: .0181758
in cycle 16ETEST:
Dear Prof. Oleg
I tried to follow your advice and it worked for Si case. I found VBM at
#KP1 and CBM at #KP15. The band index edges were matched with the
particular KP in case.energyso.
But In my case, I could not find the VBM/CBM edges either in case.eneryso
or in case.bands.agr/spagetti_ene.
I
In reference to the email from Suxing, some attention should be paid to
the words "energetic particles"
It is actually more the speed of the particle, rather than the energy, that
counts for the relevance of the applicability of electronic structure
methods in the field of ion irradiation.
For e
Hey Laurence,
Not sure if you're specifically thinking of solid-state, but typical
biochemistry applications are common.
For instance DFT and AI for drug discovery:
https://www.technologyreview.com/10-breakthrough-technologies/2020/#ai-discovered-molecules
Studies of initial polymer reactions
Here I list two recent papers in whcih we used TD-DFT to study stopping
power of ions in warm-dense matter. I think one can use the same way to
look at how energetic particles damage bio-materials.
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.121.145001
https://journals.aps.or
Dear Fabiana,
Thanks, that is exactly the type of information I am interested in; all I
am looking for is biomedical relevance. Hopefully other people know of
other projects.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought
Dear Prof. Marks
I am coordinating an European project where we are using DFT/TDDFT to study
the impact of ions in biological matter, of importance for radiation
biology and biomedical research. But we are *NOT* studying any particular
material of practical use in biomedical research.
Fabiana
I realize this is not really a W2k question, but anyway: is anyone aware of
much use of DFT in biomedical research?
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
_
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