[DFTB-Plus-User] Confusion regarding the use of charges.dat for the scc md restart
Anupriya Nyayban
mamaniphy at gmail.com
Fri Dec 2 14:31:39 CET 2022
Dear users and experts,
I am restarting a md calculation and I have just kept charges.dat in the
new folder while setting 'Charge=0.0' 'ReadInitial Charges = Yes',
'WriteChargesAsText = Yes'. I have found the following error while
restarting:
"Failure to open external file of charge data".
Kindly help me to use charges.dat from the previous run.
Thank you!!
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221202/9a88deff/attachment.htm>
More information about the DFTB-Plus-User
mailing list