Yambo Community Forum

Hello,

I'm working with yambo 4.0.1 on a cluster.
For most systems the p2y routine works fine, but in one case I receive this error message



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<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...
<---> Cell data...
<---> Atomic data...
<---> Symmetries...
<---> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<---> EXX fraction... 0.000000
<---> EXX screening... 0.000000
<---> K-points mesh...
<---> RL vectors...
<41s> IGK arrays...
<54s> Energies...
<54s> :: Electrons : 876.0000
<54s> :: Temperature [ev]:0.9500E-3
<54s> :: Lattice factors [a.u.]: 61.95089 15.10836 20.92184
<54s> :: K-points : 8
<54s> :: Bands : 526
<54s> :: Spinor components : 1
<54s> :: Spin polarizations : 1
<54s> :: Spin orbit coupling : no
<54s> :: Symmetries [spatial]: 1
<54s> :: [T-rev]: yes
<54s> :: Max WF components : 1549614
<54s> :: RL vectors (WF): 1623659
<54s> :: RL vectors (CHARGE): 12395339
<54s> :: XC potential : Slater exchange(X)+Perdew & Zunger(C)
<54s> :: Atomic species : 5
<54s> :: Max atoms/species : 80
<54s> == DB1 (Gvecs and more) ...
<57s> ... Database done
<57s> :: WF splitter Blocks/bands/block size(Mb): 2.000 263.0 -1973.
<57s> == DB2 (wavefunctions) ...
<57s> [M 6.073 Gb] Alloc wf_disk ( 6.073)
[ERROR][NetCDF] NetCDF: One or more variable sizes violate format constraints

Its a huge systm with a high energy cutoff. As far as I know yambo is installed on the cluster without NETCDF-support, thats why I do not understand
why the program complains about format constrains of Netcdf.
Can anybody tell me if it is possible to cope withe the p2y-calculation.

Thanlks and best regards
Stephan

Dear Stephan,
please check the installation. The error messages comes from the NETCDF library so they should be linked somehow.
Next in order to avoid the error you can try to fragment your wfs files by using the "-b <number of bands for each fragment>".
Best,
Daniele

Hi Daniele,
thanks for the answer.
I could not find this fragmentation flag on the webpage.
How is it to use?
Like that:
p2y -b 10 ?

Thanks and regards
Stephan

Dear Stephan,
yes it should be the right syntax.
Type: in order to have a small documentation.

Best,
Daniele