| 6:57:09 AM PDT - Wed, Oct 29th 2014 |
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Thanks for the suggestions!.... but....
Quote:Mpjohans Oct 21st 8:14 am
You might try and see what happens if you just skip the "call errquit" statement when a "non-bq center with zero charge" is found. I haven't tried it, so it might be a silly thing to do and perhaps breaks things, though :-D The check is found in src/nwdft/grid/grid_atom_type_info.F
Unfortunately, after commenting out this and the other check that exists in src/nwdft/grid/grid_acc_def.F, there are insurmountable errors that appear, which look like they are due to bad indices allocations:
nga_get_common:cannot locate region: [1:9 ,14:22 ]
I also get this problem if I try to getting rid of the error checks for XO and XH species - the grids are defined, but eventually after some effort I get to the same error as above before the SCF cycle starts.
This makes me think this is not going to be an easy task to debug (not least as I don't know where this error propagates from!) so I will just stop and hope that my non-additive contributions are correct - at least for the functionals I have successfully compare the kinetic energy functionals with previous benchmarks for the TF and VW implementations.
Thanks again for yourhelp. If anyone else thinks of an alternative smart solution please let me know!
Andy
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