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["Toby D. Young" <tyoung@ippt.gov.pl>]

Hello;

I am trying to do a basic structure calculation on spinel ZnAl_2O_4,
using the symmetry builder that comes with abinit. I am convinced that
the number of atoms in the primitive cell should be 56, with 14 "input
atoms".

Abinit bails out with the following error:

 invars1m : enter jdtset=     1
 ingeo : takes atomic coordinates from input array xred

 operat : ERROR -
  The number of atoms obtained from symmetries,  90
  is greater than the input number of atoms, natom=     56
  This is not allowed.
  Action : modmpiexec: Warning: tasks 0-5 exited with status 127.

Clearly I have done something rather silly here or just misunderstood
the symmetry options for the abinit builder. I can't figure it out. Can
anyone help please? 

Attached is a copy of my input file.
Thanks in advance for any comments.
Best,
        Toby


-- 

Toby D. Young - Adiunkt (Assistant Professor)
Department of Computational Science
Institute of Fundamental Technological Research
Polish Academy of Sciences
Room 206, ul. Swietokrzyska 21
00-049 Warszawa, Polska

+48 22 826 12 81 ext. 184
http://rav.ippt.gov.pl/~tyoung

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