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X grid is not uniform
Posted: Mon Jul 06, 2009 8:21 am
by chinaye
Dear Developers,
We do not know how to solve the error " [RL indx] X grid is not uniform. Gamma point only. " The ground-state calculation was carried out by using Abinit-5.7.2. Thank you very much.
Re: X grid is not uniform
Posted: Mon Jul 06, 2009 2:36 pm
by andrea marini
chinaye wrote: We do not know how to solve the error " [RL indx] X grid is not uniform. Gamma point only. " The ground-state calculation was carried out by using Abinit-5.7.2. Thank you very much.
Dear Jianfei Ye,
we cannot help using the little information you provide. Please use the attachments to post
- The input file (and pseudo files) of abinit
- the input/report files generated by Yambo
Cheers
Re: X grid is not uniform
Posted: Tue Jul 07, 2009 6:55 am
by chinaye
andrea marini wrote:
Dear Jianfei Ye,
we cannot help using the little information you provide. Please use the attachments to post
- The input file (and pseudo files) of abinit
- the input/report files generated by Yambo
Cheers
Dear andrea marini,
The attachment, files. rar, includes the input files of abinit and files generated by Yambo. Thank you very much.
Re: X grid is not uniform
Posted: Fri Jul 10, 2009 6:49 pm
by myrta gruning
Dear Jianfei Ye,
the error you found it is due to the fact that Yambo needs a uniform grid. The grid generated by your abinit input is not uniform.
The shifts (shiftk and nshiftk input variables in ABINIT) have to be chosen properly in order to have a uniform grid. See
http://www.abinit.org/documentation/hel ... tml#shiftk.
Your choice
Code: Select all
nshiftk2 4
shiftk2 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
is fine just for an FCC but it produces a non uniform grid in your case.
By running with
Code: Select all
nshiftk2 1
shiftk2 0.0 0.0 0.0 #NO SHIFT
or
I avoided the problem you met.
Note that also the default shiftk (the one that is chosen if you not specify shiftk in your input), 0.5 0.5 0.5, will generate a non uniform grid!!!
I do not know if there are still other shiftk's that give a uniform grid that may be "better" from a numerical point of view, but with the two here you should be able to run your job.
Cheers,
m
Re: X grid is not uniform
Posted: Mon Jul 13, 2009 12:49 am
by chinaye
Dear Myrta Grüning,
thank you very much. Your answer helps me a lot.