GW correction in an arbitraty point of the BZ

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GW correction in an arbitraty point of the BZ

Postby claudio » Fri Oct 20, 2017 2:09 pm

Dear Yambo developpers

I'm trying to calculate GW correction in a k-point that is not included in my original grid,
using an old procedure that was working in old yambo version, but in the new one I found two bugs
and this method does not work anymore.

I use ypp -k k to generate a shifted grid that contains my new point (ypp.in)
The first bug is that the new ypp grid seems not to contain the point I gave in input
probably it is an error of k-point units (see l_stderr file)

Anyway I calculate the bands in the new grid (file hbn.nscf_shifted.in) , I make yambo read the grid (yambo.in_setup_shifted)
but then when I try to perform the GW calculation it crashes (yambo.in_gw_shifted) :


Code: Select all
<---> EXS |                                        | [000%] --(E) --(X)[attacc-Latitude-E6430:30939] *** Process received signal ***
[attacc-Latitude-E6430:30939] Signal: Segmentation fault (11)
[attacc-Latitude-E6430:30939] Signal code: Address not mapped (1)
[attacc-Latitude-E6430:30939] Failing at address: 0x406ea9740


I put in attachment all input files, for DFT, yambo setup and GW.

The test in attachment takes less than 5 minutes

Best
Claudio
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Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, Bâtiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
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Re: GW correction in an arbitraty point of the BZ

Postby Daniele Varsano » Fri Oct 20, 2017 4:39 pm

Hi Claudio,
thanks a lot for reporting.

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/
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Re: GW correction in an arbitraty point of the BZ

Postby Davide Sangalli » Sat Oct 21, 2017 12:18 am

Ciao,
I confirm. Last working version is yambo-3.4

Changing line 232 of src/bz/bz_samp_index.F
(or nearby, depending on the version of the code)
Code: Select all
 !
 ! qindx_S(ik,iqbz,1)=okbz
 ! qindx_S(ik,iqbz,2)=iGo
 !
 ! qindx_C(ikbz,iqbz,1)=okbz
 ! qindx_C(ikbz,iqbz,2)=iGo
 !
- do ikbz=1,Xk%nbz
+ do ikbz=1,k%nbz

it works also in yambo-4.x.
Can you try that ?

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: GW correction in an arbitraty point of the BZ

Postby claudio » Sat Oct 21, 2017 10:26 am

Ciao Davide

your correction works fine!

But there is still the bug in ypp.

I found the bug in yambo-4.2.0 GPL, the input k-points are transformed two time in iku units by mistake
and therefore ypp does not produce the correct grid.

Input k-points are transformed in iku in lines 174,175 of ypp/k-points/k_grid.F
and then again in lines 196,197 of the same file. (I referee to the line number of GPL yambo)

I removed the second loop from line 192 to line 199 and now ypp produces the right grid with the point I gave in input.

Best
Claudio
Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, Bâtiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
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claudio
 
Posts: 213
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Re: GW correction in an arbitraty point of the BZ

Postby Davide Sangalli » Sat Oct 21, 2017 7:10 pm

Thanks.
I'll also include the fix to ypp.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: GW correction in an arbitraty point of the BZ

Postby claudio » Mon Oct 23, 2017 9:28 am

Hi again

here a small explanation how to make this kind of calculations:

GW correction on an arbitrary point of the Brillouin zone with Yambo
http://www.attaccalite.com/gw-correction-on-an-arbitrary-point-of-the-brillouin-zone/

best
Claudio
Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, Bâtiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
User avatar
claudio
 
Posts: 213
Joined: Tue Mar 31, 2009 11:33 pm


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