UNABLE TO FIND G' IN NQGSHG
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Dear Colleagues,
I am running a CPHF calculation and I have a MPI crash which I do not really understand. In the file fort.87 I have the following error message:
ERROR **** SHELLXNhi_task **** UNABLE TO FIND G' IN NQGSHG
If needed I can provide my input file.
Best regards
Xavier -
Hi Xavier, thanks for the question. Can you please provide your input and output?
Have a great day!
Best,
Jacques -
Dear Jacques
Thank you for your quick reply.
Here is the input file.
Best
Xavier -
Hi Xavier,
In CRYSTAL23, symmetry has been introduced as a default option for the integrals calculation for response properties.
But there are some problems, as in your calculation.
We can solve the problem by inserting the keyword NOINTSYM in the INTCPHF block of your input.
Hope the calculation is a success!
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Dear Jacques,
Thank you for your reply which indeed solve the problem.
Best regards
Xavier
