Dear all,
I'm trying to calculate md of a system with the positive charge (+1) of the
simulation cell. However it seems like a hard task,
because even the first step is not converging (electronic iteration). I used
setup to allow up to 100 electronic iterations, but
this is not enough to achieve the convergence. I also tried to decrease the
mixing parameter to 0.4, as was suggested in some of the
previous posts. I tried to increase charge density cutoff to 10*ecutwfc.
Also the program warns me that:
(first iteration)
WARNING: integrated charge= 2046.60000000, expected= 2047.00000000
(10-th iteration)
WARNING: integrated charge= 2046.01617514, expected= 2047.00000000
I do not know why program expects the charge corresponding to neutral system,
while i ask for the positively charged one (tot_charge = 1.0)
I'm using version PWSCF v.4.3.2 with 4 processors. By the way, for neutral
system the convergence does not give any problem.
Is there any ideas how to achieve the convergence for the charged simulation
cell? Also i'm curious about those warning messages - can they be disregarded
or it is me, who is missing something? May it be some bug of PWScf?
Thank you,
Alexey
--
Dr. Alexey V. Akimov
Postdoctoral Research Associate
Department of Chemistry
University of Rochester
aakimov at z.rochester.edu
