How to restart a unfinished GW calculation

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Zafer Kandemir
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Re: How to restart a unfinished GW calculation

Post by Zafer Kandemir » Thu Jun 04, 2020 3:51 pm

Dear Sir,
Thank you for replying. The md4kp42 calculation is pending. I attached a new report file and one log file for md1kp42. I reduced the report file due to the error of too large file. I saw [RD] in the report file. IP*.dat and ndb.* files didn't change. This calculation is running now. Thank you.

Best regards.
Zafer Kandemir
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Zafer Kandemir
Postdoctoral Researcher (Theoretical Physicist)
Mechanical Engineering Department
Eskisehir Technical University
26555 Tepebasi-ESKISEHIR/TURKEY
(PhD Physics - Izmir Institute of Technology)

pyadav
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Re: How to restart a unfinished GW calculation

Post by pyadav » Thu Jan 21, 2021 10:39 am

Dear Daniele,

I followed the following thread for k-points splitting GW calculations into two parts (say I'm in k directory and here itself run two calculations in k1 directory (from 1-5 k-points) and in k2 directory (6-10 k-points). Now if I want to merge these two data then what should I write in the place of "DB1" and "DB2" as mentioned in this quote


Daniele Varsano wrote:
Sat Feb 29, 2020 9:20 am
Dear Bramhachari,
you need first to generate the ypp input file (ypp -h for a short help) by using the command line:

Code: Select all

ypp -q m 
Next, you need to edit the ypp.in file with the following syntax:

Code: Select all

%Actions_and_names             # [QPDB] Format is "what"|"OP"|"prefactor"|"DB"|. OP can be +/-/x(only for Z)
"E" |"+" |"1" |"DB1" |
"E" |"+" |"1" |"DB2" |
%
Where you substitute the DB1 and DB2 with the name of the QP databases file you want to merge or the path where they are found.
Finally, run ypp to perform the operation, a new database containing the merged data will becreated.
Best,
Daniele
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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Daniele Varsano
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Re: How to restart a unfinished GW calculation

Post by Daniele Varsano » Thu Jan 21, 2021 10:44 am

Dear Pushpendra,
it should be something like:

Code: Select all

%Actions_and_names             # [QPDB] Format is "what"|"OP"|"prefactor"|"DB"|. OP can be +/-/x(only for Z)
"E" |"+" |"1" |"./k1/ndb.QP" |
"E" |"+" |"1" |"./k2/ndb.QP" |
%
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/

pyadav
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Re: How to restart a unfinished GW calculation

Post by pyadav » Thu Jan 21, 2021 11:00 am

Thank you, Daniele. It worked.
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/

pyadav
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Re: How to restart a unfinished GW calculation

Post by pyadav » Wed Jan 27, 2021 5:48 pm

Dear Daniele,

With respect to my last concern in this thread
Daniele Varsano wrote:
Thu Jan 21, 2021 10:44 am
Dear Pushpendra,
it should be something like:

Code: Select all

%Actions_and_names             # [QPDB] Format is "what"|"OP"|"prefactor"|"DB"|. OP can be +/-/x(only for Z)
"E" |"+" |"1" |"./k1/ndb.QP" |
"E" |"+" |"1" |"./k2/ndb.QP" |
%
I got the merged data as "ndb.QP_merged_1_gw_ppa" in the SAVE directory. But when I'm trying to calculate GW bandstructure then in "Fixsymm/SAVE" directory there is no "nbd.QP" or "ndb.QP_merged_1_gw_ppa" file. Also when I'm copying it from the GW SAVE directory then the result of GW band is not matching with a reference. So it is not able to get the GW correction with respect to DFT eigenvalues. Can you please help me with this?

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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Daniele Varsano
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Re: How to restart a unfinished GW calculation

Post by Daniele Varsano » Wed Jan 27, 2021 6:28 pm

Dear Pushpendra,
you do not need to remove the TR symmetry anymore.
You can run the ypp interpolation inserting in the ypp input
GfnQPdb= "E < ./$PATH/ndb.QP_merged_1_gw_ppa" where $PATH is SAVE or the directory containing the QP database.
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/

pyadav
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Re: How to restart a unfinished GW calculation

Post by pyadav » Thu Jan 28, 2021 11:00 am

Thank you, Daniele!!! It seems working now.

Wishes,
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/

pyadav
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Re: How to restart a unfinished GW calculation

Post by pyadav » Fri Feb 26, 2021 1:55 pm

Dear team Yambo,

I have done a calculation separately for different k (irr. k-points) in YAMBO 5 (Version 5.0.0 Revision 19012 Hash ccf97d835). When I'm trying to merge the data with the following ypp.in input file
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" |"k1.out/ndb.QP" |
"E" |"+" |"1" |"k2.out/ndb.QP" |
"E" |"+" |"1" |"k3.out/ndb.QP" |
"E" |"+" |"1" |"k4.out/ndb.QP" |
%

It is showing some error, with first line
Merging...detected 1 family(ies) of QP databases...*** Error in `ypp': free(): invalid next size (fast): 0x000000000632a430 ***
Can someone please help me out with this?

Thank you,
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
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Re: How to restart a unfinished GW calculation

Post by claudio » Fri Feb 26, 2021 2:45 pm

Dear Pushpendra

it was found a bug in the database merging that has been corrected,
please download the last version of yambo 5.0 from github and try again.

If the error is still there we will check the code again

best
Claudio Attaccalite
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
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Re: How to restart a unfinished GW calculation

Post by pyadav » Fri Feb 26, 2021 4:22 pm

Dear Claudio, thank you for you response!!

-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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