Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed and
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct
4. cp init.struct
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
Usually you should apply this splitting which is reflected in 2p and 2pp.
However, if it is very large and e.g you are only interested in 20 eV
above the edge, you can also forget it .
On 06/26/2018 06:57 PM, Tristan de Boer wrote:
Hi,
I had a brief question about the case.inxs SPLIT
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)
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