Input MOF geometry problem
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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 Mbcan anyone let me know how to fix this problem, thank you in advance.
All the best,
wang -
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,
AAleksandar Živković, Scientific Assistant
Department of Earth and Environmental Sciences, LMU Munich, Germany
Crystal enthusiast -
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. -
Hi ywang,
I managed to print the error for your input, which is:ERROR **** GROTA1 **** ERROR IN SYMMETRY EQUIVALENCE - CHECK INPUT COORDINATESUnfortunately, 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?
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Dear Ambrogio,
here is the cif file and my input file:
thank you.
all the best,
wang -
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 ENDgeomThis has also reduced the number of symmetry-irreducible atoms, so the calculation should be a bit faster.
Giacomo Ambrogio, PhD Student
Department of Chemistry - University of Torino
V. Giuria 5, 10125 Torino (Italy) -
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 ENDgeomThis has also reduced the number of symmetry-irreducible atoms, so the calculation should be a bit faster.
Dear Ambrogio,
Thank you so much! the problem has been perfectly solved.
All the best,
wang
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GiacomoAmbrogio referenced this topic on
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