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Re: How to restart a unfinished GW calculation
Posted: Wed Apr 07, 2021 6:26 pm
by pyadav
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
But when I'm trying to break my calculations in two or more irreducible k-points and running the calculation with the command
the input was generated with
Code: Select all
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
Re: How to restart a unfinished GW calculation
Posted: Wed Apr 07, 2021 9:03 pm
by claudio
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
Code: Select all
%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
Code: Select all
%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
Re: How to restart a unfinished GW calculation
Posted: Thu Apr 08, 2021 6:21 am
by pyadav
Dear Claudio,
Actually the problem I'm facing is the use of '-F' and '-J'. That when I'm running yambo with
It is not working. Yambo does not run with it.
Thanks
Pushpendra
Re: How to restart a unfinished GW calculation
Posted: Thu Apr 08, 2021 7:57 am
by claudio
Dear Pushpendra
does it work if you remove -J ?
best
Claudio
Re: How to restart a unfinished GW calculation
Posted: Thu Apr 08, 2021 8:26 am
by pyadav
Dear Claudio,
Yes it works without -J, but the report file statrs with the similar name as (r_HF...) . For example
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
Re: How to restart a unfinished GW calculation
Posted: Thu Apr 08, 2021 1:10 pm
by claudio
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