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Problem of calculating SO-integrals for coordinate containing Ir

Posted: 11 Mar 2018, 02:59
by sobereva
Dear all,

Recently when I was trying to use AMFI manner to study phosphorescence rate for Ir containing coordinate, I encounter a problem. The input files and output file are attached. From the output it can be seen that calculation of the SO-integrals for light atoms have passed, but when the integral will be calculated for Ir, the program suddenly stopped, no clear error prompts were shown.

The Dalton I used is 2016.2, gnu compiler was used to compile the code, 5000MB was provided for each MPI process when running, the running platform is CentOS 7.2 64bit. Using the same .dal file, I can successfully finish calculation of any organic systems. Please note that when I first time use ANO-DK3 for Ir to carry out the calculation, the program stopped with error "Increase MXAOVC and rebuild with make", therefore I manually changed MXAOVC to 35 and then recompiled the code. Then this error disappeared, but the program stopped when calculating SO-integral for Ir without explicitly error prompts in output file, as mentioned above.

I want to know how to solve present problem to make the calculation feasible, any hint will be highly appreciated. If there are any inappropriateness in my input file please kindly point out. Thanks!

Best regards,

Sobereva

Re: Problem of calculating SO-integrals for coordinate containing Ir

Posted: 21 Mar 2018, 11:15
by magnus
It appears that your problem is caused by too large values in the AMFI_MNF.INP file which is written by Dalton. I've added an issue on our development platform (https://gitlab.com/dalton/dalton/issues/71).