ypp excitons wave plot :: Segmentation fault :: ver 3.4.0

[martin.gmitra]

Dear all,
I am experiencing crash of ypp when asking for excitonic wave function plot [ypp -e w]. I have gfortran compilation of recent svn 3.4.0. The tesbed is Solid_LiF from tutorial. The ypp runs well for the sort case where I can obtain .exc_I_sorted and .exc_E_sorted files. Please see below stdout as well as my ypp.in. The same problem I do have with version 3.3.0 (from QEForge). In attachment I am enclosing valdgrind scan.

Do you have any ideas?
Thanks,
Martin

---------------------------------------------------------------------------------------------------------
ypp -N -F ypp.in -J PlotJOB

<---> [01] Y(ambo) P(ost)/(re) P(rocessor)
<---> [02] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 3.851738 3.851738 3.851738
<---> :: K points : 10
<---> :: Bands : 10
<---> :: Symmetries : 48
<---> :: RL vectors : 1885
<---> [03] K-point grid
<---> :: Q-points (IBZ): 19
<---> :: X K-points (IBZ): 10
<---> [04] CORE Variables Setup
<---> [04.01] Unit cells
<---> [04.02] Symmetries
<---> [04.03] RL shells
<---> [04.04] K-grid lattice
<---> [04.05] Energies [ev] & Occupations
<---> [05] Excitonic Properties
<---> :: Sorting energies
<---> [FFT-EXCWF] Mesh size: 15 15 15
<---> [WF-EXCWF loader] Wfs (re)loading |####################| [100%] --(E) --(X)
<---> [05.01] Excitonic Wave Function
<---> [05.01.01] Real-Space grid setup
<---> :: Extended grid : 45 45 45
<---> :: Hole position in the DL cell [cc]: 2.000000 2.000000 2.000000
<---> :: position in the FFT grid [cc]: 2.054260 2.054260 2.054260
<---> :: translated position [cc]: 9.757735 9.757735 9.757735
<---> :: [A]: 5.163571 5.163571 5.163571
<---> Processing 1 states
<---> :: State 3 Merged with states 1 -> 3
<---> ExcWF@3 | | [000%] --(E) --(X)Segmentation fault


---------------------------------------------------------------------------------------------------------
ypp.in

wavefunction # [R] Wavefunction
excitons # [R] Excitons
Format= "g" # Output format [(c)ube/(g)nuplot/(x)crysden]
Direction= "1" # [rlu] [1/2/3] for 1d or [12/13/23] for 2d [123] for 3D
FFTGvecs= 749 RL # [FFT] Plane-waves
States= "3 - 3" # Index of the BS state(s)
Degen_Step= 0.0100 eV # Maximum energy separation of two degenerate states
MinWeight= 0.0100 # Print transitions with weight => MinWeight
% Cells
3 | 3 | 3 | # Number of cell repetitions (even or 1)
%
% Hole
2.00 | 2.00 | 2.00 | # [cc] Hole position in unit cell

[Daniele Varsano]

Dear Martin,
no idea on what's going on. In order to reproduce the error, can you also post the input/report file of your BSE calculation?
Thanks,
Daniele

[martin.gmitra]

Dear Daniele,
Please see attached to the post the input and report files. I have realized that the report file contains
*ERR* line. Could it be the problem? If yes, could you drop more information how one avoids such cases?

Thanks,
Martin

[Daniele Varsano]

Dear Martin,
that error it is not a problem, as you can see Yambo found an inconsistency in the kindx database, so it recalculate and write it again (see few lines below).In order to spot the problem I presume we have to reproduce the error. From your debug it looks a problem with the symmetries of the Wfs.
Best,
Daniele

[Daniele Varsano]

Dear Martin,
indeed there was a bug in the exciton wavefunction building routine.
Thanks for pointing in out. We will solve it soon.
Stay tuned, I will post you when a corrected version is ready in the repository.

Best,
Daniele

[Davide Sangalli]

Dear Martin,
we have fixed this issue in the GPL svn repository. If you update and recompile yambo and ypp everything should work fine.
With the fix we also changed a module, so it is safer if, after the update, you first run "make clean_all" and then again "./configure" (+options) , make yambo interfaces ypp.

You should be able to use the yambo databases, i.e. you just need to run ypp

Best,
Davide

[ljzhou86]

Dear Davide,
I also met such problem, but unfortunately, I cannot open up this website to get the lastest ver 3.4.0 : ''http://www.yambo-code.org/download.php' .
It shows the following err:
"Not Found

The requested URL /downloads.php was not found on this server."

Coulde you send me this code by email:ljzhou86@fjirsm.ac.cn. Thank u in advance!

Dear Martin,
we have fixed this issue in the GPL svn repository. If you update and recompile yambo and ypp everything should work fine.
With the fix we also changed a module, so it is safer if, after the update, you first run "make clean_all" and then again "./configure" (+options) , make yambo interfaces ypp.

You should be able to use the yambo databases, i.e. you just need to run ypp

Best,
Davide

[claudio]

The link to download yambo is:

http://www.yambo-code.org/download/index.php

try to follow the instruction and let us know

claudio