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

Best regards
Wang

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

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

GiacomoAmbrogio

Dear Ambrogio,

Thank you so much! the problem has been perfectly solved.

All the best,

wang

Dear Ambrogio,

here is the cif file and my input file:

FeBTC.cif

HKUST1Fetest.d12

thank you.

all the best,
wang

Dear Aleks and Ambrogio,

Thank you for the replies. I have added my output here. and I think I didn't use a parallel version.

the output:

out.out

Dear Crystal users and developers,

I am using CRYSTAL17 to calculate 3D structures, it is successful in running the program for the majority of structures. But for some structures, the program ended without error, and the final information is:

INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb

can anyone let me know how to fix this problem, thank you in advance.

All the best,
wang