CCL: A problem with restart in ORCA
- From: "Panida Surawatanawong"
<paninid=gmail.com>
- Subject: CCL: A problem with restart in ORCA
- Date: Wed, 2 May 2007 11:01:11 -0500
Dear all,
I tried to calculate EPR parameters for iron complexes with ORCA.
The scf calculation doesn't converge within 125 cycles which is the default.
However, it seems almost converge, so I restarted the calculation by using the
same gbw file. According to the ORCA manual, I added the input lines like this.
...
#
%scf
Guess MORead
MOInp
"FeO42m.gbw"
end
#
...
But I got the error message in
the output file.
---------------------
INITIAL GUESS:
MOREAD
---------------------
Cannot open GBW file: FeO42m.gbw
An error has occured in the SCF
module
CALLING COMMAND: orca_scf
/data/panidasu/orcaTest/FeO42m/ORCA/bs7/PBE/FeO42m.gbw b
RETURN
CODE : 512
ABORTING THE RUN
I do have the gbw file
from previous calculation, so I don't know why it cannot open the gbw file.
I would appreciate any suggestion.
Thank you,
Panida Surawatanawong