[Wien] Is the Non-collinear magnetic (NCM) version of WIEN2k limited to a maximum number of atoms?

[Robert Laskowski]

Hi,
due to i2 formats used in several files wienncm supports only up to 99 
inequivalent atoms.

regards

Robert Laskowski 

On Wednesday, October 03, 2012 14:16:19 Jerry Bettis wrote:

Hi,
   I successfully ran a NCM WIEN2k calculation of a unit cell containing 28 
atoms. Now I wish to run a super cell NCM WIEN2k calculation with 112 atoms. 
My procedure for obtaining initialization files for the super cell calculation 
are identical to that of the unit cell calculation. However, I receive the 
following error when executing 'xncm ncmsymmetry' :


forrtl: severe (64): input conversion error, unit 20, file /XXXX.struct
Image                    PC             Routine                 Line         
 Source             
ncmsymmetry        0829C0E4   Unknown               Unknown  Unknown


I am assuming this error is due to a limit on the number of atoms the NCM 
WIEN2k package can calculate.


Thanks in advance for any help.




-- 
Jerry L. Bettis, Jr.
PhD Candidate 
NCSU Chemistry Department
2620 Yarbrough Drive
Raleigh, NC  27695
http://www.ncsu.edu/chemistry

“Somewhere, out beyond all ideas of right and wrong-doing there is a field - 
I’ll meet you there” - Rumi






-- 
Dr Robert Laskowski
Vienna University of Technology,  Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. ++43 1 58801 165303         Fax  +43 1 58801 15698

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