[Pw_forum] Problem in SCF convergence
mannabibhas at gmail.com
Wed Feb 21 15:52:37 CET 2018
Dear QE users,
I am using PWSCF v.5.1 for vc-relaxing a graphene sheet with platinum atom
adsorbed on it. The very first SCF cycle successfully converges after 18
iterations but the problem arises with the immediate next SCF cycle which
is not converging even after 100 iterations.
I am using *ecutwfc of 45 Ry* and* ecutrho of 400 Ry* for pseudo potentials
Could anyone please suggest me what may be the wrong with my code..
Any help in this regard is highly appreciable.
Thanks and regards.
IIT Kharagpur, India.
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