How to restart a unfinished GW calculation

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pyadav
Posts: 33
Joined: Thu Nov 26, 2020 2:56 pm
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Re: How to restart a unfinished GW calculation

Post by pyadav » Wed Apr 07, 2021 6:26 pm

Dear Team Yambo,

Recently I installed Yambo (Version 5.0.1). As of now I'm able to run the GW and BSE calculations using the command

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yambo < yambo.in > yambo.out
But when I'm trying to break my calculations in two or more irreducible k-points and running the calculation with the command

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 yambo -F k1_input.in -J k1_out
the input was generated with

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yambo -gw0 p -V par -F k1_input.in
May I please know what I'm missing here? How can I resolve it?

Thanks,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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claudio
Posts: 320
Joined: Tue Mar 31, 2009 11:33 pm
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Re: How to restart a unfinished GW calculation

Post by claudio » Wed Apr 07, 2021 9:03 pm

Dear Pushpendra Yadav

unfortunately it is not possible to restart GW calculations.

What you can do, it is to generate different input for different k-points and bands range
for example

yambo_gw1.in with

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 %QPkrange        # [GW] QP generalized Kpoint/Band indices
  1 |  3|  8|  9|
 %
run them in different folders with

yambo -F yambo_gw1.in - J GW1

and the another input yambo_gw2.in with

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 %QPkrange        # [GW] QP generalized Kpoint/Band indices
  4 |  7|  8|  9| 
 %
yambo -F yambo_gw2.in - J GW2

and then join the result with the command ypp -qpdb m
and setting

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QPDBs                            # [R] Quasiparticle Databases
QPDB_merge                       # [R] Mergering 
 %Actions_and_names               # [QPDB] Format is "what"|"OP"|"prefactor"|"DB"|. OP can be +/-/x(only for Z)
 "E" |"+" |"1" | "GW1/ndb.QP" |
 "E" |"+" |"1" | "GW2/ndb.QP" |
 %
run ypp, and it will joint the two results in a single database

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

pyadav
Posts: 33
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: How to restart a unfinished GW calculation

Post by pyadav » Thu Apr 08, 2021 6:21 am

Dear Claudio,

Actually the problem I'm facing is the use of '-F' and '-J'. That when I'm running yambo with

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yambo -F yambo_gw1.in -J GW1
It is not working. Yambo does not run with it.

Thanks
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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claudio
Posts: 320
Joined: Tue Mar 31, 2009 11:33 pm
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Re: How to restart a unfinished GW calculation

Post by claudio » Thu Apr 08, 2021 7:57 am

Dear Pushpendra

does it work if you remove -J ?

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

pyadav
Posts: 33
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: How to restart a unfinished GW calculation

Post by pyadav » Thu Apr 08, 2021 8:26 am

Dear Claudio,

Yes it works without -J, but the report file statrs with the similar name as (r_HF...) . For example

Code: Select all

yambo -F k1.in > k1.out
it works but does not create the k1.out directory instead a file k1.out. But to get the ndb.QP files for different calculation we need the k1.out directory, right? How do I get it then?
Best,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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claudio
Posts: 320
Joined: Tue Mar 31, 2009 11:33 pm
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Re: How to restart a unfinished GW calculation

Post by claudio » Thu Apr 08, 2021 1:10 pm

Dear Pushpendra

in Yambo even if you redirect the output with "> ki.out"
Yambo will not write this file, but will produce log file with name "l_...."

check if your calculation finished and produce the files o.qp and SAVE/ndb.QP
in the answer is yes, copy the ndb.QP file somewhere else,
for example

mv SAVE/ndb.QP ./ndb.QP_1

then repeat the calculation with the other quasi-particles and then you can join them

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

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