Thank you Gavin,
I thought that to increase the energy axis you needed to increase emax in
case.in1.
When opening DOS you get;
Optional steps:
Edit case.in1 and specify a larger E-max (bottom of file)
Now I see that there is a emax in case.int and in this simple
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
Try to specify the k-path line by line separately and put complete path
together by concatenating the files. xcrysden tries to find a common
denominator and this is probably too large.
PS: When creating your k-mesh by hand, be sure to obey the fixed format
of this file. All columns must end
Dear all:
I have had some problems in calculating band structure and error occurs in x
lapw1 -band -p
I am trying to calculate the band structure of CaAs3 which is triclinic. If a
choose the k path in xcrysden, it will generate a file with the following
output:
K.1 *-6000*2 0
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
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