Blank output file during Static screening calculation for hBN

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Blank output file during Static screening calculation for hBN

Post by soumyadeepghosh35 » Mon Dec 09, 2019 11:30 am

Dear All,

I am trying to calculate optical spectrum of hBN by solving the Bethe-Salpeter equation. In first step as mentioned in YAMBO wiki page trying to calculate the Static screening by using command line option
yambo -F BSE_screening -b

But it returns me an blank output file. Optical spectra in independent particle/RPA level are reproduced sucessfully using same SAVE database. Kindly help. Sample output,

#
# __ __ ________ ___ __ __ _______ ______
# /_//_/ /_______/ /__//_//_/ /_______/ /_____/
# ::: _ ::| | ::: _ :::_
# :_ ::(_) :. ::(_) /_:
# ::::_/ :: __ :.-/ :: _ :
# :: :. . ::(_) :_
# __/ __/__/ __/ __/ _______/ _____/
#
#
# GPL Version 4.3.2 Revision 134. (Based on r.15655 h.dcf443
# MPI Build
# http://www.yambo-code.org
#
~
~
~
~
~
~
~
~

with many thanks and best regards
Soumyadeep
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in

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amolina
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Location: Valencia, Spain
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Re: Blank output file during Static screening calculation for hBN

Post by amolina » Mon Dec 09, 2019 1:18 pm

Dear Soumyadeep,
if you type "yambo -F BSE_screening -b" you will create an input file with the option -b.
Can you link the yambo wiki tutorial?
Best,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: Blank output file during Static screening calculation for hBN

Post by soumyadeepghosh35 » Mon Dec 09, 2019 3:16 pm

The link for the yambo wiki tutorial is given below,
http://www.yambo-code.org/wiki/index.ph ... _screening

using yambo -F BSE_screening -b command line option I get a blank output file.

with regards
Soumyadeep

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amolina
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Re: Blank output file during Static screening calculation for hBN

Post by amolina » Mon Dec 09, 2019 4:12 pm

To generate the input file:
yambo -b -F 01_3D_BSE_screening.in
To run the simulation:
yambo -F 01_3D_BSE_screening.in -J 3D_BSE

Here you can find more about yambo and the command-line options:

http://www.yambo-code.org/wiki/index.ph ... ne_options

Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: Blank output file during Static screening calculation for hBN

Post by soumyadeepghosh35 » Mon Dec 09, 2019 4:23 pm

Just want to inform that when I generate the input file using command
yambo -b -F 01_3D_BSE_screening.in

getting an blank input file instead of a file containing input flags. My question is why it gives me blank input file? what is my mistake?

with regards
Soumyadeep

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amolina
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Location: Valencia, Spain
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Re: Blank output file during Static screening calculation for hBN

Post by amolina » Mon Dec 09, 2019 4:29 pm

Have you done the setup?
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: Blank output file during Static screening calculation for hBN

Post by soumyadeepghosh35 » Tue Dec 10, 2019 4:37 am

Yes, I have done the setup and reproduced successfully independent particle/RPA/Band structure in hBN. Problem occurs only in case of static screening calculation.
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in

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Daniele Varsano
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Re: Blank output file during Static screening calculation for hBN

Post by Daniele Varsano » Tue Dec 10, 2019 3:03 pm

Dear Soumyadeep,
if you type just:
yambo -b
there is an input file cerated named yambo.in?

if not, try to delete your ./SAVE/ndb.* databases, run the setup again and retry to rebuild the screened output.
Please report if not successful and I will try to reproduce your problem.

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/

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: Blank output file during Static screening calculation for hBN

Post by soumyadeepghosh35 » Tue Dec 24, 2019 11:36 am

Dear Daniele,

Sorry for the late reply, I am in study leave for attending a conference. I have solved the problem by re-running the whole calculation. Problem lies in selecting wrong path to ./SAVE/ndb.* databases.

thanks for your help and best regards
Soumyadeep
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in

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