Problem with a2y and abinit 6.12.3

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Problem with a2y and abinit 6.12.3

Postby javad » Fri Mar 23, 2018 12:28 pm

Dear developers

I'm trying to import wave-functions from abinit 6.12.3 with yambo 4.2.1
on some machines I got the error:

<---> Checking input file ...LiF_o_DS2_KSS
<---> DBs path set to :.
<---> KSS Header...abinit version 6.12.3
<---> Pseudo Potential KB form factors...yes
<---> Atom's informations...done
<---> Symmetries...[SI yes]...[I yes]...[-I no]...[TR yes]
<---> RL vectors...done
<---> Closing shells against inversion...done
<---> Energies...Segmentation fault (core dumped)

on some other machines

<---> :: RL vectors (CHARGE): 1831
<---> :: XC potential : Slater exchange(X)+Perdew & Wang(C)
<---> :: Atomic species : 2
<---> :: Max atoms/species : 1
<---> Writing main Database ...
[ERROR] File ./SAVE//ns.db1; Variable EIGENVALUES; NetCDF: NC_UNLIMITED in the wrong index

while everything works with yambo 4.1.4

if I compile Yambo with debug options I get the message:

<---> DBs path set to :.
<---> KSS Header...abinit version 6.12.3
<---> Pseudo Potential KB form factors...yes
<---> Atom's informations...done
<---> Symmetries...[SI yes]...[I yes]...[-I no]...[TR yes]
<---> RL vectors...done
<---> Closing shells against inversion...done
<---> Energies...At line 289 of file a2y_db1.f90
Fortran runtime error: Array bound mismatch for dimension 1 of array 'en' (1/10)

best
javad
t
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
javad
 
Posts: 30
Joined: Fri Feb 28, 2014 10:23 pm

Re: Problem with a2y and abinit 6.12.3

Postby Davide Sangalli » Thu Apr 05, 2018 3:22 pm

Dear javad,
I've been able to reproduce the problem.

Here the patch to fix it:
Code: Select all
diff --git a/interfaces/a2y/a2y_db1.F b/interfaces/a2y/a2y_db1.F
index 07d4ad9..3853bef 100644
--- a/interfaces/a2y/a2y_db1.F
+++ b/interfaces/a2y/a2y_db1.F
@@ -187,7 +187,7 @@ subroutine a2y_db1(en,k,KSS_file_name)
  !
  YAMBO_ALLOC(wf_nc_k,(k%nibz))
  YAMBO_ALLOC(rel_gvec,(3,ng_vec_abinit))
- YAMBO_ALLOC(wf_nc_k,(k%nibz))
+ YAMBO_ALLOC(en%E,(en%nb,k%nibz,n_sp_pol))
  YAMBO_ALLOC(g_vec,(ng_vec_abinit,3))
  YAMBO_ALLOC(rstr,(en%nb))
  !


Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
User avatar
Davide Sangalli
 
Posts: 314
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy


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