I am trying to optimizer a graphene structure of 40 carbons and 16 hydrogens. I tried to do a lot of things on the command line, but i always get the following error:
"Error termination in NtrErr:
NtrErr Called from FileIO".
I saw that this might be a problem with the number of cycles, so i changed it in my command line, but i'm still getting the same error over and over again. Here is my command:
%chk=go40.chk
%nproc=2
%mem=5000MB
#p b3lyp/6-31+g(d,p) geom=(connectivity) nosymm opt=tight int=ultrafine scf =(maxcycle=500) guess=tcheck genchk
Am i doing something wrong here? Because i just can't see it (i attached the input and the output file)
Hello,
Can you please check whether the attached file works or not. I have made some changes (kept most parts the same). Please change the number of processors (%nprocshared=) according to your PC/workstation. 2 is too low for what you are trying to do. A reasonable number should be 8 or above if available.
This typically happens when you try to retrieve something from the checkpoint file (with Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space or time while running the earlier job and the information needed wasn't written to the checkpoint file.
Re-calculate or type in the information required.
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