Dear Prof. Blaha and Gavin Abo
Thank you for all your help. The XMCD option is now working without
problems for Fe_bcc and Fe3O4. However, it seems to me that there is
a small error in the procedure of the user's guide to obtain the XMCD
spectrum. In order to get the correct XMCD spectrum, it is
I could finally make the XMCD option working again. Several small errors
were fixed in a preliminary way, because of a partial (incomplete) HELO
implementation. HELOs are still not supported for XMCD. Cells with more
than one atom should work now (I guess they never worked ??).
However, I
Yes, I tried with bcc-Fe and I didn't have any problem.
Best regards,
José María Castillo Robles
El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:
>
> Did you try bccFe ?? This runs for me (and I would like to get a hint if
> the problem comes from
Yes, the problem seems to come from more atoms/cell.
I haven't had a chance to look further into it. However, the top part
of Fe3O4.vspup looks like this:
TOTAL SPHERICAL POTENTIAL IN MT SPHERES 4.ITERATION
NORM: V*R
ATOMNUMBER = 1
NUMBER OF LM 1
VLM(R) FOR L
Did you try bccFe ?? This runs for me (and I would like to get a hint if
the problem comes from more atoms/cell or if your optics is not updated
properly)
On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:
Dear Prof. Blaha,
Thank you for your answer. Yes, I used the patch that is in the
Dear Prof. Blaha,
Thank you for your answer. Yes, I used the patch that is in the following post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html
but I got the error that I mentioned.
Best regards,
José María Castillo Robles
El mié., 27 de jun. de 2018 a la(s)
Did you search the mailinglist for recent threads about xmcd ?
There was a patch for a severe bug mentioned just a few weeks ago.
Regards
Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
Dear Prof. Blaha and Wien2k users,
I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra
Dear Prof. Blaha and Wien2k users,
I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe. First, I did a spin polarized
calculation using:
init_lapw (using default settings)
runsp_lapw -ec 0.0001
and then a calculation including spin orbit coupling.
8 matches
Mail list logo
