Dear Dr. Abo
Thank you for your advises.
If I summarize the problem so far; I was trying to finish OPTIC for a system
with sp,Hubbard-U and SO
01. I had finished SCF with sp/U/SO. and continued OPTIC. When I run "opticc
-so -orb -up" , I got case.vectorsoup error When I first get case.vectors
"x lapwso -up" creates uplapwso.def with WIEN2k 17.1. If your using
WIEN2k 14.1 as mentioned at
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16027.html
it seems that version creates lapwso.def instead.
Using "./" is not a requirement, I just suggested trying it. That is
be
Dear Dr. Abo And Dr. Bhamu
Thank you very much for your comments and advices. I was trying to follow your
instructions and waited to see their results before to reply.
After some efforts i could get case.vectorsoup, case.vectorsodn files are now
in my working directory. But still they are empty.
You should be able to use "x optic -so [-up]" without "-c", because the
x script part of the command should automatically detect and add it if
it is needed [1]. If you are interested in the details of how that is
done, I think it is lines 377 to 381 in the x_lapw script file of WIEN2k
17.1.
A correction on "opticc":
On the page number 176 of UG it is mentioned that: "In systems without
inversion symmetry, the complex version opticc must be executed."
On the page number 177 under the section 8.17.1, we see
run optic: x opticc -so [-up]. So what have followed by Chami was okay.
But,
But now when "x opticc -so -orb -up " it keep crashing. I do not have
case.vectorsoup file really. How I create it.?
ERROR:
'OPTIC' - can't open unit: 10
'OPTIC' - filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup
'OPTIC' - status: OLD form: UNFORMATTED
In "Table 4.
Hello,
I assume that you are still waiting for a response.
See below:
> But now when "x opticc -so -orb -up " it keep crashing. I do not have
> case.vectorsoup file really. How I create it.?
>
Your command "x opticc -so -orb -up" looks wrong. You have an extra c with
optic and -orb is not val
Dear Dr. Abo
Thank you very much for your advice. My calculation didn't crash when I change
case.inso with NX=0 and deleting NX1.So far I have run :
1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c
3. x lapw1 -up
4. x lapw1 -dn
5. x lapwso -up
6. x lapw2 -so -fermi -up
And yes, you should not add RLO (relativistic local orbitals) for optics
[ http://susi.theochem.tuwien.ac.at/reg_user/limitations/ ].
NX number of atoms for which *RLO* is added <-
Should be obvious that this and the NX1 lines related to RLOs should be
deleted from ca
If you are editing case.inso by hand, for NX and NX1, the X needs
replaced by a number. Though, I would think that would want to use the
nice and easy to use interactive initso script in the terminal. [1]
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10625.html
On 7/6/2
Dear Dr. Abo
Thank you for your instruction. I already have tried that post in the forum. It
also gave me the same error for "x lapwso -up".
About the inso file; Yes I do have case.inso in the working directory and it is
copied bellow. Please have a look on it and please tell me if something is
It has been awhile such that I don't remember, but I believe it was
recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as
seen inthe post at [1] even though you still find a reference to it in
the WIEN2k 17.1 usersguide under the optic section "8.17.1 Execution" on
page 177 [2].
Dear Dr. Karel
Thank you very much for your support. I tried your method. But command "
runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete. The error is copied
below.
LAPW1 END
3730.384u 22.548s 1:02:35.44 99.9% 0+0k 112072+4310136io 8pf+0w
LAPW1 END
3711.461u 21.067s 1:02:13.63 99.9%
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