[Wien] NMR calculations: maximum number of atoms

[Peter Blaha]

Alan romanel ambrozio <alan.physic at gmail.com> wrote:

Hi,
I am running wien version 13.1 on a machine of type i7 with operating 
system linux, fortran compiler ifort. The purpose of my calculations is 
to get shieldind (NMR calculation). I am running the case AFM160A.struct:
....
The program stops at this point; The scf calculations it's Ok, but when 
I tried  to run   "x_nmr_lapw -mode in1" command the follow error 
message appeared:
....
I have a question about that. I want to know if the number o atoms is 
fixed to 99 in NMR calculations.
-------------------------------------------------------

Unfortunately you included graphics instead of plain text into your 
message, which makes the mail too large for the mailing list and 
furthermore I cannot test the problem myself.

In any case, I would not know about a limitation to 99 atoms.

Since you are using an outdated wien2k version, also the line numbers of 
the error message do not help. At least in my version on the lines geven 
by your graphics nothing atom specific is happening.

Upgrade to wien2k_14.2, retry your case and eventually send the messages 
as plain text files (even switch off "html"-mode in your mailer.


-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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