Very funny that it works in P1.
I tested a setup with different a,b,c (4 sym.ops.), but this did not help.
Peter
On 09/05/2018 06:49 PM, Oleg Rubel wrote:
Dear Peter, Laurence, and Xavier:
many thanks for looking into this issue and making suggestions.
The future plan is to go to 128+
Dear Peter, Laurence, and Xavier:
many thanks for looking into this issue and making suggestions.
The future plan is to go to 128+ atoms supercell for alloys. So the
computational efficiency will be important at that point.
I also tried to eliminate all symmetry operations except for
As you Laurence, I was thinking about the effect of shifting or not the
kmesh!
Peter, do you think it will lead to a better convergence?
Cheers
Xavier
Le 03/09/2018 à 13:59, Laurence Marks a écrit :
What you are doing "should" work -- I have done similar things myself.
I have also managed
Dear Oleg,
I looked into the problem and unfortunately I can offer only a partial
solution. I confirm that:
a) The scf cycle gives identical results with or without broken symmetry.
b) The optics gives "wrong" results with broken symmetry.
I inspected the matrix elements and the problem
No, does not seem to be a user error (or I made the same mistake).
I could reproduce Olegs results. There is a problem in optics (joint).
Analysis is underway ...
On 09/03/2018 01:59 PM, Laurence Marks wrote:
What you are doing "should" work -- I have done similar things myself. I
have also
What you are doing "should" work -- I have done similar things myself. I
have also managed to do it "not quite right" in the past as well. The most
obvious possibility is user error.
One thing I would check is shifting the k-mesh. For reasons that I do not
fully understand this can break
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