[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
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