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On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
> Step 1. write_inwplot
> Step 2. x wplot -wf 1 -up
> Step 3. x wplot -wf 1 -dn
> According to the User guide, these three commands should create
> case*.psink and case*.psiarg " files, but I
Usually, different properties require different k-meshes. So it should
be ok to converge the scf with a smaller k-mesh (it still must be a
"good" one), but use more k-points for a plot of the DOS or optics.
Please repeat the optics calculation with a series of k-meshes and plot
Hi, Elias, I read the user guide again and found that the instructions of "
*w2waddsp*" said that case.mmn and case.amn files must contain the overlaps
from two spin channels. In my case of 4-atom CoO, I didn't include *spin
orbit coupling*, thus in my previous calculations I just used x wannier90
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On 10/30/2015 12:04 PM, Yue-Wen Fang wrote:
> + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44
> NON-ORTHOGONAL AXES
Well, that tells you what happened: ‘wplot’ thinks the axes you
specified are not orthogonal, but you asked it to check the
Bingo! I have fixed the error after modifying the 'inwplot' file. Thanks,
2015-10-30 19:35 GMT+08:00 Elias Assmann :
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> On 10/30/2015 12:04 PM, Yue-Wen Fang wrote:
> > + x wplot -wf 2 -up -p written on
This is normal. You will see that the second call has no "-it". The shell
script detects if there is a problem with the iterative mode and switches
to non-iterative diagonalization.
Professor Laurence Marks
Department of Materials Science and Engineering
I started a calculation with ‘runsp … -it -noHinv -min’, and noticed
that lapw1 was being called three times per cycle: once with ‘-up
-it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX
switched from PRATT to MSE1a). Is that normal?
Note that the calculation seemed to
I am trying to post-process/visualize my results outside WIEN2K and for
this I need data on the k-mesh of the conventional unit cell. I
understand from the manual and the mailing list that different
structures use either conventional or primitive reciprocal lattice
vectors. I am
On 10/30/2015 01:03 PM, Laurence Marks wrote:
> This is normal. You will see that the second call has no "-it". The
> shell script detects if there is a problem with the iterative mode and
> switches to non-iterative diagonalization.
Thank you for the clarification. I had never noticed the
I think what you want to do can all be done by using the tool Xcrysden
which can read the WIEN2k struct files.
In the menu of "Display", you can choose primitive cell or conventional
cell based on your requirements. Besides, you can use the menu "Tools" to
determine the k-path.
Yes, this can happen.
Towards end of the scf (or when mixer mixes very little, the iterative
diagonalization may fail with a linear dependency error (Cholesky). This
is trapped in the run_lapw script and a "normal" lapw1 is restarted.
If it happens more often, one should change the number of
Thanks for your reminding me of the errors. Yes, I meant that the
case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were
empty, but it was found that case.outputwplotup and case.outputwplotdn
files were not empty.
Actually the error files were also empty. After the
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