Strange error importing wave-functions

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Strange error importing wave-functions

Postby javad » Wed Oct 21, 2015 1:10 pm

Dear Yambo developers

I noticed that if I import a wave-function from QuantumEspresso with few k-points I get
sometime an error in netcdf.

If I compile yambo with boundary checks FCFLAGS="-O1 -fcheck=bounds" in gfortran,
I get this error message:

...............
<---> :: Max atoms/species : 1
<---> == DB1 (Gvecs and more) ...At line 734 of file netcdf_expanded.f90
Fortran runtime error: Index '4' of dimension 2 of array 'values' above upper bound of 3
.............

when I use more k-points in the nscf the error disappears

I used QuantumEspresso 5.0.3 and Yambo 4.0.1

I attach the inputs

regards
Javad
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Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
javad
 
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Re: Strange error importing wave-functions

Postby andrea.ferretti » Wed Oct 21, 2015 2:17 pm

Hi Javad,

thanks for posting. I am trying to reproduce your error. I'll let you know asap
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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Re: Strange error importing wave-functions

Postby andrea.ferretti » Wed Oct 21, 2015 6:15 pm

hi Javad,

I was able to reproduce your problem both using gfortran and ifort. The bug showed to be an interesting one
since it seems to be related to a print (debug-like) command left inside the netcdf-4.1.3 fortran interfaces.
Such interfaces were also downloaded by yambo. The print instruction was the one responsible for the
appearance from time to time of 4 integers in the log files.

Now, I've fixed the netcdf tar ball. This is going to appear in the new release of the code (due soon).
In order to get it in your local version, you need to overwrite the file
yambo/lib/archive/package.list
with the one attached (which seems to solve the problem in my case).

thanks for reporting
Andrea
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Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
andrea.ferretti
 
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Joined: Fri Jan 31, 2014 11:13 am


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