error in ypp-s b

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FADWA
Posts: 6
Joined: Thu Feb 13, 2014 12:34 pm

error in ypp-s b

Post by FADWA » Thu Feb 13, 2014 1:03 pm

Dear all
I am new in this forum, I've calculated ypp -s b, but I'm getting this problems :

Code: Select all

 -> [WF-WF loader] Wfs (re)loading |####################| [100%] --(E) --(X)
<-> [Interp] Number of shells for interpolation :  147
<-> [Interp] Max error =       0.00000083 average error =       0.00000028
<-> [WARNING]To have a smaller error in the interpolation compile yambo in double precision: --enable-dp
<-> Number of K-points in the circuit :  4
<-> [05] Game Over
Thanks in advance
FADWA ELY
PhD student
LPHE-SM, University Mohammed V, Agdal
Rabat Morocco
fadwa.me@live.fr

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Daniele Varsano
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Re: error in ypp-s b

Post by Daniele Varsano » Thu Feb 13, 2014 1:26 pm

Dear Fadwa,
for the output you posted, I cannot see the problem. The code is reporting a warning (which is not an error) in the case you need a better precision and tells you to compile with the --enable-dp option. Did you get an output?
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/

FADWA
Posts: 6
Joined: Thu Feb 13, 2014 12:34 pm

Re: error in ypp-s b

Post by FADWA » Thu Feb 13, 2014 1:59 pm

Dear Daniele
I tried with ./configure --enable-dp, but the problem didn't solve
PS: it didn't get me any output
Thank you for your reply
FADWA ELY
PhD student
LPHE-SM, University Mohammed V, Agdal
Rabat Morocco
fadwa.me@live.fr

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Daniele Varsano
Posts: 4231
Joined: Tue Mar 17, 2009 2:23 pm
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Re: error in ypp-s b

Post by Daniele Varsano » Thu Feb 13, 2014 2:38 pm

Dear Fadwa,
please read the rules of the forum. In order to spot the problem, you should describe what you did and post all the files that can help us to spot the problem. Please post your ypp.in and the r_setup and the complete standard output. Anyway looks me strange that you do not have tile o.bands as from the standard output looks that the calculations finished without errors.

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/

FADWA
Posts: 6
Joined: Thu Feb 13, 2014 12:34 pm

Re: error in ypp-s b

Post by FADWA » Thu Feb 13, 2014 3:30 pm

Dear Daniele
I redid installation of yambo, and I found the resultats, but I got the same problem. Attached are the related files.
resultats.zip
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FADWA ELY
PhD student
LPHE-SM, University Mohammed V, Agdal
Rabat Morocco
fadwa.me@live.fr

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Daniele Varsano
Posts: 4231
Joined: Tue Mar 17, 2009 2:23 pm
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Re: error in ypp-s b

Post by Daniele Varsano » Thu Feb 13, 2014 4:24 pm

Dear Fadwa,
sorry but I can't see what is your problem. You calculated your ground state for 10 kpoints, and ypp now is interpolating it on the path you asked in input file. From a quick look to the energies reported in the setup and the interpolated output it seems to me that it is working correctly. Beside the warning, the error in the interpolation is very small:

Code: Select all

 Max error =       0.00000083
Of course the quality of the results will depend on your k point sampling and the setup of your ground state calculation.
May be I'm missing something but I can't get what is 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/

FADWA
Posts: 6
Joined: Thu Feb 13, 2014 12:34 pm

Re: error in ypp-s b

Post by FADWA » Thu Feb 13, 2014 4:45 pm

Ok,thank you :)
FADWA ELY
PhD student
LPHE-SM, University Mohammed V, Agdal
Rabat Morocco
fadwa.me@live.fr

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