[RMCProfile-users] Bug in data2config?

[Chun Mann Chin]

Hello,

I was trying the data2config function for a crystal structure in P21/n
space group. However, when I executed the function, the model generated
from data2config only consists of 8 atoms while I should have 10 atoms
instead.

I then tried to transform the model into P1 to accommodate the unusual
cation ordering observed, and it should now have 20 atoms instead. I know
it sounds silly, but I still ran the data2config. However, this time the
following error message popped up:










*forrtl: severe (24): end-of-file during read, unit -5, file Internal
List-Directed ReadImage              PC                Routine
 Line        Sourcedata2config.exe    00007FF6F96AA908  Unknown
  Unknown  Unknowndata2config.exe    00007FF6F96B04A5  Unknown
  Unknown  Unknowndata2config.exe    00007FF6F959A34B  Unknown
  Unknown  Unknowndata2config.exe    00007FF6F9561A96  Unknown
  Unknown  Unknowndata2config.exe    00007FF6F972A412  Unknown
  Unknown  Unknowndata2config.exe    00007FF6F972A818  Unknown
  Unknown  UnknownKERNEL32.DLL       00007FF824807034  Unknown
  Unknown  Unknownntdll.dll          00007FF8267DCEC1  Unknown
  Unknown  Unknown*

I then tried replace the same type of atoms with different elements (e.g.
replace 2 Li with 1 Li and 1 Na, 2 W with 1 W and 1 Te etcc). Yet, I
received the same error message. At the moment, I couldn't figure out what
has/have gone wrong in my code. I shall be grateful if someone can provide
some insights in this.

Thank you very much.

Best wishes,
Andy

-- 
Dr Andy Chin

Department of Materials Science and Engineering
University of Sheffield
Sir Robert Hadfield Building
Mappin Street
Sheffield S1 3JD
01142 225510
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