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].
Please find enclosed the advertisment of a PhD position in G. Madsens
group at the TU Vienna.
Regards
--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-
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%
Did you check whether this is the only structurefile that does not work ?
You may try to run the optimize job in the reversed order with largest volume
first.
Also check the scf_xxx and output_xxx files if any warnings or numerical
overflows appear.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitch
What about L2NTV_V.outputorbup, any problematic messages seen in it
similar to "Conflict in atom orb. number" [1]?
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07531.html
On 7/6/2017 8:46 AM, shamik chakrabarti wrote:
Dear Gerhard,
I have done 0% redu
This issue probably appeared already in older versions, here I found it with
the latest 17.1
When trying to use clmextrapol_lapw in a optimize job for a spin polarized case
with SO, it fails.
(note using dstart up/dn instead of clmextrapol works without problems)
I used Fe as simple test case (
Dear Gerhard,
I have done 0% reduction during a normal SCF run, while
have done 6% reduction during volume optimization run. No, I have not
received any other error files other than uporb.error.
with regards,
On Thu, Jul 6, 2017 at 7:30 PM, Fecher, Gerhard wrote:
> I guess you
I guess youre rmt's are too large,
did you reduce them during initialisation (when saving the structure) to
account for the 10% volume reduction ?
Did you receive other error files that were not empty ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem
Dear Gerhard,
The calculation for original structure is running fine.
The error has come during the SCF of -10% structure. Why it has come during
structure optimization? Does it mean that 10% reduced structure is wrong in
such a way, the error appears during -orb calculation??
L
Dear Wien2k developers and users..
1- When it is useful to use LDA+U correction with constant V-matrix?.
2- Is it only applicable with LDA?
3- What are the necessary steps to do it?. Is the procedure, suggested by F
Tran, the only way to do LDA+U correction with constant V-matrix?
http://ze
Obviously, you did not calculate anything
I think no one can help with that information
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
===
I followed the 'Quick start'(TiC) of userguide, and ran Volume Optimization,
however I didn't get any figure, and showed the below.
Would you please tell me where is my problem?
Thank you very much.
Optimize volume, c/a-ratio, ...
[http://localhost.localdomain:9206/tmp/89178-7175.png]
Download
and what is the problem ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and A
there is nothing wrong
do not mix up compilation errors (there is none) from ifort, cc, or linking
with messages from make.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the q
whoever you are,
I think you are answering the wrong topic
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. F
Does it run for your original structure ?
Did you first run a scf cycle for the original structure before you started
anything about optimization and the calculation converged ?
If not, you should try this first.
If you did, then put the first structure into a separate folder and try whether
or
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