geometry format error

ywang

Dear all,

Thank you for reading this topic.

I got this error:

INPUT COORDINATES

ATOM AT. N.              COORDINATES
  1   8     0.000000000000E+00  2.500000000000E-01  3.140000000000E-01
  2   8     1.500000000000E-01  1.660000000000E-01  1.570000000000E-01
  3   6     1.960000000000E-01  4.000000000000E-02  1.800000000000E-02
  4   6     0.000000000000E+00  5.400000000000E-02  3.900000000000E-02
  5   6     0.000000000000E+00  1.250000000000E-01  1.120000000000E-01
ERROR **** geometry ****  FORMAT ERROR IN INPUT DECK

It looks like the program can not read the coordination of Cr.
the input and cif are attached:
mil53crtest.d12
181154opt.cif

Thank you again,
Wang

dmitoli

Dear user,

the error message reported in the output (i.e., "ERROR **** geometry **** FORMAT ERROR IN INPUT DECK") clearly indicates an issue in the input file. In particular, in the geometry block, after specifying the lattice parameters and before listing the fractional coordinates of the atoms, you must include the number of atoms in the primitive cell (which, in your case, is 6).

Hope this helps.
Best regards,

ywang

dmitoli Thank you for your reply.

But I have already included the number of atoms in the input:

6.812 16.733 13.038
6
24 0.250 0.250 0.250

So I think the problem is not here.

Best regards,
Wang

dmitoli

Dear ywang,

the issue is due to formatting: the number of atoms must be on a separate line, not at the end of the previous one. I have just checked this, and the input works correctly once formatted properly.

Best,

ywang

dmitoli Thank you, it was a formatting problem with my notebook, now the issue has been solved.

Best regards
Wang