On 02.07.2015 14:22, Seyyed Amir Abbas Emami wrote:
When i run the program the charge
fluctuates around 0.02 for more than 1000 iterations and finally do not
converge (I stop it).
...
But when i change the lattice parameter from 6.04 to 6.08 or
5.98 Angstrom the charge converged rapidly.
This is not clear at all, this should not occur. Nobody answers you
because with information that you give it cannot be answered.
Some advice: make
save_lapw -d fff
in these three directories (6.04, 6.08 and 5.98),
then compare file after file these three fff directories.
Try to find yourself the reason of different behavior.
Maybe you had occasionally changed some input file.
A guess: you had started this 6.04 calculation from atomic clm's, not
from extrapolation of the previos calculations of 6.08 or 5.98. The
calculation jumped to a distant place and now cannot find a solution.
So, second advice: make clmextrapol from either 6.08, or 5.98.
If you fail, send much more information.
Best wishes
Lyudmila Dobysheva
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