Quantum Espresso version for Yambo 4.4.0

You can post here problems arising when using the last release of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

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haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Thu Feb 13, 2020 8:52 pm

Dear Yambo Developers,

I am facing the same p2y problem as mentioned in this thread and pasted below, I am using the latest version of Quantum ESPRESSO (v6.5) and Yambo 4.5.

I have not changed the names of PPs. Since a patch is given in the thread also, but I don't know how to apply the patch since I have never done this before, so please help me in this issue.

Code: Select all

 <22s> == DB2 (wavefunctions)  ...
 <01h-31m-46s> [p2y] wfc_io |########################################| [100%] 01h-31m-23s(E) 01h-31m-23s(X) done ==
 <01h-31m-46s> == DB3 (PseudoPotential) ...########################################################################################################################
# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_open_read (iotk_files.F:663)
# CVS Revision: 1.20
# unit
file=.//data-file.xml
binary=F
iostat=29
# PENDING ERROR (ierr=2)
# ERROR IN: iotk_scan_empty (iotk_scan.F:440)
# CVS Revision: 1.23
# Tag not found
namel=fft_grid
# PENDING ERROR (ierr=3)
# ERROR IN: iotk_scan_empty (iotk_scan.F:440)
# CVS Revision: 1.23
# Tag not found
namel=fft_smooth
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=4)
# ERROR IN: iotk_getline (iotk_scan.F:1010)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.F:745)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.F:934)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_begin (iotk_scan.F:94)
# CVS Revision: 1.23
########################################################################################################################

Regards,
Haseeb Ahmad,
LUMS - Pakistan.
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

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Daniele Varsano
Posts: 2177
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Quantum Espresso version for Yambo 4.4.0

Post by Daniele Varsano » Thu Feb 13, 2020 8:57 pm

Dear Haseeb,
here some examples on how to apply patches:
https://www.thegeekstuff.com/2014/12/pa ... -examples/

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/

haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Thu Feb 13, 2020 9:37 pm

Thanks dear Daniele for sharing the link.

I have read that but still have confusion.

1: Should I copy the patch code (which is provided in the thread) as a path file content? say making my_pathch.patch

2: And then run the created patch file from the home directory of the Yambo as $ patch < my_patch.patch?

3: recompile the code?


diff --git a/lib/qe_pseudo/read_upf_v2.F b/lib/qe_pseudo/read_upf_v2.F

I know the /lib/qe_pseudo/read_upf_v2.F is the location of the file,

but what is --git for? When I just run diff --git, this gives me an error as --git is not recognized!

Thanks,
Haseeb Ahmad
LUMS - Pakistan
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Quantum Espresso version for Yambo 4.4.0

Post by Daniele Varsano » Thu Feb 13, 2020 9:49 pm

Dear Haseeb,
save the text posted by Andrea in a file patch.txt
type:
patch /lib/qe_pseudo/read_upf_v2.F < patch.txt
recompile.

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/

haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Thu Feb 13, 2020 10:18 pm

Thank you for your fast responses.

I am now able to apply the patch and then have recompiled the code using make yambo interfaces in the main directory. But the problem still persists.


Thanks,
Haseeb Ahmad,
LUMS - Pakistan.
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Thu Feb 13, 2020 10:24 pm

Has this problem happened only in the new version (4.5.0)? Should I downgrade to the previous version to see if it works?


Regards,
Haseeb Ahmad,
LUMS - Pakistan
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

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Daniele Varsano
Posts: 2177
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Quantum Espresso version for Yambo 4.4.0

Post by Daniele Varsano » Thu Feb 13, 2020 10:26 pm

Dear Haseeb,
please update your source to the last verison of yambo: 4.5.
If you still have a problem please post your scf/nscf input files together with your pseudopotentials and the config.log such that we can reproduce the 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/

haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Thu Feb 13, 2020 10:44 pm

Okay, Dear Daniele, I will do it and will let you know about it ASAP.

Thanks for helping and for your kind response,

Haseeb Ahmad,
LUMS - Pakistan
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

haseebphysics1
Posts: 50
Joined: Sat Aug 17, 2019 2:48 pm

Re: Quantum Espresso version for Yambo 4.4.0

Post by haseebphysics1 » Fri Feb 14, 2020 8:51 am

Dear Daniele,

It is working now! Thank you very much.

Regards,
Haseeb Ahmad,
LUMS - Pakistan
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

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