Hi Amitosh
What you can do is try using
dftb_telec= 100K and gradually increase it if still there is convergence problem.
Electronic temperature, in K, used to accelerate SCC convergence in DFTB calculations. The elec- tronic temperature affects the Fermi distribution promoting some HOMO/LUMO mixing, which can accelerate the convergence in difficult cases. In most cases, a low telec (around 100K) is enough. Should be used only when necessary, and the results checked carefully. Default: 0.0K
Along with this you can also increase the number of cycles and see if helps in convergence.
With regards,
Abhishek
________________________________
From: amitosh gautam <amitosh.gautam.students.iiserpune.ac.in>
Sent: Thursday, September 29, 2016 6:36:34 PM
To: amber.ambermd.org
Subject: [AMBER] Problem regarding sccdftb not converging
Hello,
I am doing sccdftb calculations in AMBER 12 . Atomtypes which are being
used in the calculations are C, H, N, O, P, MG. During the calculations I
am getting "sccdftb not coverging" error. This error is being removed when
I am using only C, H, N, O but calculations with any of P or MG I am
getting the same error.
Please let me know how should I solve the error.
Thanks
Regards,
Amitosh Gautam
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Received on Fri Sep 30 2016 - 09:30:02 PDT
