Input MOF geometry problem

ywang

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

Aleks

Hi,
if you could add your input/output files or something like screenshots of the same, that could be a good start for debugging!
Cheers,
A

GiacomoAmbrogio

Hi ywang,
If you are running the parallel version of CRYSTAL, could you try run it on one single processor?
Sometimes, when running in parallel, an error can terminate the job before the output is printed, especially during the input reading section.

ywang

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

GiacomoAmbrogio

Hi ywang,
I managed to print the error for your input, which is:

ERROR **** GROTA1 **** ERROR IN SYMMETRY EQUIVALENCE - CHECK INPUT COORDINATES

Unfortunately, it is not very descriptive.

It seems there may be an issue with the initial geometry. Could you share more details about your system? Do you have a .cif file from which you generated the CRYSTAL input?

ywang

Dear Ambrogio,

here is the cif file and my input file:

FeBTC.cif

HKUST1Fetest.d12

thank you.

all the best,
wang

GiacomoAmbrogio

Hi ywang,

We managed to resolve the problem with your input file. The issue was that the system was not standardized according to the space group.

It should be possible to tell the program that the structure is not standard through a specific keyword. However, an alternative approach is to manually modify the CIF file. This can be done using VESTA, please refer to the image.

The new input geometry look like this:

Fe_complex
CRYSTAL
0 0 0
225
26.7506
6
8  0.05353    0.18260    0.24189
26 0.50000    0.21143    0.21143
6  0.20297    0.20297    0.07018
6  0.17805    0.17805    0.11438
6  0.13562    0.13562    0.19929
1  0.12115    0.12115    0.22832
ENDgeom

Fe.d12

This has also reduced the number of symmetry-irreducible atoms, so the calculation should be a bit faster.

ywang

GiacomoAmbrogio

Dear Ambrogio,

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

All the best,

wang