I want to perform a geometry optimization using Dmol3 module of material studio. I apply B3LYP correlation function. Running is failed because of existence of angle in 180 degree. I must apply
Opt_Bend_Lin keyword, but I do not know how can I do this.
Dear Dr. Cheng,
Thank you for your reply. I defined a different value for opt_bend_line keyword and added it to the input file, but the optimization failed again.
The following error is appeared:
Message: Generating Coulomb integrals
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
Errors from parallel task 2:
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
Errors from parallel task 3:
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
DMol3.pl message: DMol3 job finished in 0 hr 0 min 4 sec.
I think I had a similar problem with CO2 once. I am suggesting trying two options:
1) Define the angle you have to specify as 175 or 179 instead of 180 and see if you get the same error. Geometry optimization (GO) should fix the coordination.
2) Try another function rather than B3LYP, such as GGA-PW91 and GO the structure first and then try a second GO via B3LYP using the refined structure from GGA-PW91.
One more note. I think that you cannot apply periodic boundary layer with B3LYP. Keep that in mind.
Dear researchers,
I performed all of your suggestions, but the error still occurs.
I do not know what the problem is. Any help appreciated.
regards
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