Dear developers,
I noticed a new cutoff strategy has been implemented in the new version 5.1. As for the "slab z" cutoff of 2D system, how to set the cutoff size along the z direction? Could we just set it as the size of "box xy"? And another question is if we want to take the benefit of the rimW integration, as described in the paper "arXiv:2205.11946v1", to do GW calculation, which parameter we should activate? Does this rimW technique accelerate BSE calculations w.r.t the k-point also?
Thanks!
Best
Shudong
New Coulomb cutoff in version 5.1
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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- Daniele Varsano
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Re: New Coulomb cutoff in version 5.1
Dear Shudong,
About the rimW a tutorial will be published soon. Please find attached an input example.
The parameter to set to activate it are:
The meaning of each variable should be clear from the paper you mention.
You can try, but it is discouraged, still some systematic testing is needed.
Best,
Daniele
There is no need to set any zcut, it is automatically set by the code.how to set the cutoff size along the z direction?
About the rimW a tutorial will be published soon. Please find attached an input example.
The parameter to set to activate it are:
Code: Select all
RIM_W. # as runlevel
RandQpts=3000000 # [RIM] Number of random q-points in the BZ
RandGvec= 97 RL # [RIM] Coulomb interaction RS components
RandGvecW = 15 RL
CUTGeo= "slab z"
Code: Select all
Does this rimW technique accelerate BSE calculations w.r.t the k-point also?
Best,
Daniele
You do not have the required permissions to view the files attached to this post.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 287
- Joined: Fri Apr 09, 2010 12:30 pm
Re: New Coulomb cutoff in version 5.1
Dear Daniele,
Thank you for the quick reply. I will try it.
Best
Shudong
Thank you for the quick reply. I will try it.
Best
Shudong
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Re: New Coulomb cutoff in version 5.1
Dear Developer,
Is no box sides are needed for this slab z method as found in your shared input_RIMW.in file?
CUTGeo= "slab z"
% CUTBox
0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
%
Thank You
Regards
Sumit Kukreti
Ph.D. Scholar
IIT Jodhpur INDIA
Is no box sides are needed for this slab z method as found in your shared input_RIMW.in file?
CUTGeo= "slab z"
% CUTBox
0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
%
Thank You
Regards
Sumit Kukreti
Ph.D. Scholar
IIT Jodhpur INDIA
- Daniele Varsano
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- Joined: Tue Mar 17, 2009 2:23 pm
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Re: New Coulomb cutoff in version 5.1
Dear Sumit,
no, the slab cutoff does not require any box size, as the cut is done on the Wigner-Seitz cell as explained here:
https://arxiv.org/pdf/2205.11946.pdf
Best,
Daniele
no, the slab cutoff does not require any box size, as the cut is done on the Wigner-Seitz cell as explained here:
https://arxiv.org/pdf/2205.11946.pdf
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 287
- Joined: Fri Apr 09, 2010 12:30 pm
Re: New Coulomb cutoff in version 5.1
Dear all,
I am trying the newly published Coulomb cutoff and it stopped with anything complaint in the log and the report(It seems the problem is with RIM integrals). My system is a 2D hBN.
Attached are the input, log, and report files.
Thanks!
Best
Shudong
PS: When I finished the chi calculation with RIM_W and then remove it, the sigma part goes smoothly and I got the final GW results. But this would miss something about rim integral.
I am trying the newly published Coulomb cutoff and it stopped with anything complaint in the log and the report(It seems the problem is with RIM integrals). My system is a 2D hBN.
Attached are the input, log, and report files.
Thanks!
Best
Shudong
PS: When I finished the chi calculation with RIM_W and then remove it, the sigma part goes smoothly and I got the final GW results. But this would miss something about rim integral.
You do not have the required permissions to view the files attached to this post.
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Re: New Coulomb cutoff in version 5.1
Dear Shudong,
please see my answer in the discussion: viewtopic.php?p=12029#p12029
It applied to your problem also.
Best,
Alberto
please see my answer in the discussion: viewtopic.php?p=12029#p12029
It applied to your problem also.
Best,
Alberto