Dear Peter
Of course I repeated that calculation few times, every time with a new
session name and new directory
Still without success.
The reason I didn't want to use that higher symmetry was to do relaxation
of the atoms (and vacancy) without enforcing symmetry considerations.
Best regards, Vict
Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to plot or
get the values of each range for the charge density; What can i do ?
Best regardes.
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On one, and only on one, of my computers I receive:
making -i directory
mkdir: invalid option -- 'i'
Try `mkdir --help' for more information.
ERROR: option 1 does not exist!
when I try to start the scf from w2web, has anyone an idea what that might be ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; H
Could you clarify your question. What do you mean by "each range"?
- Energy range
- Density value
Le 13/11/2016 à 16:54, boudiaf khadidja a écrit :
Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to
plot or get the values of each range for the charge densit
Dear WIEN2k users,
I'm trying to study the dipole matrix elements of MgO at Gamma point, but
the dipole matrix elements between the degenerated bands seem to have been
mixed together. Are there any ways to sort out the degeneracy, so that the
dipole matrix elements are non-zero only for bands with
grep "making" $WIENROOT/makescratch
The above terminal command should return in the output:
echo making $scratch directory
I looks like $scratch might have somehow got set to: -i
Since the mkdir command does not have a -i option, it returns that
"invalid option" error.
I would first try che
Dear Mengxi Wu
If I clearly understand you, you are considering the GAMMA point where
the bands are degenerate.
At the GAMMA point these bands have the same symmetry to my point of
view, explaining why the dipole matrix is non-zero. Thus your result is
expected to my point of view.
Best Re
Thank you Dr Pieper for your interesting to my questions.
I have optimized the atomic positions before doing calculation.
Tha thing that I didn't understand is that the convergence is reached for
some points but not for others.
For the "optimization notes " , there is no mention on the differenc
a) If one want to have some low symmetry (eg. P1) you should "label" the
atoms. This means, in your supercell, call the atoms like
"U 1" or
"Si1", (any number in 3rd place will make this atom nonequivalent
to non-labeled atoms (or to other labelled atoms).
So just label enough atoms until
Dear Prof Tran
In the page 14 of WIEN2k_lecture-notes_2013 , It's mentionned that the
saving of the PBE calculation precedes the first mBJ initialization (
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf)
while in the userguide (
http://www.wien2k.at/reg_user/tex
Dear A. Reggad,
I think it doesn't really matter when you save, you may not save at all
if you don't want to, it's just good practice so you don't have to redo
everything when you mess something up.
Also, I would advice always reading the Userguide first, follow what you
find there, and you
Thank you Mr Polak for your answer
Yes, you are about the userguide as a unique reference.
I have followed the procedure of the first reference and I got results.
Another question:
I have got a gap value of 1.3 ev for my compound which is bigger than
the experimental
value (0.1 ev) with the d
Ok, I agree that it is likely not due to the set up of the scratch
directory.
What version of ifort was used? If you happened to use 16.0.3.210,
maybe it is caused by an ifort bug [
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
].
Perhaps you c
You shouldn't modify case.in0abp unless you really know what you're
doing. Default parametrization usually works very well, and if you want
to change it, try the options that are given to you during second
init_mbj_lapw.
A difference that big means that there is probably something wrong
earli
Dear Gavin,
thanks for the answer, was helpful on a rainy sunday afternoon.
It was the most stupid mistake, I guess you know which one (I wanted to do only
one scf cycle for test purpose).
The "bug" was sitting 20 cm in front of my monitor.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Gu
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