p2y error with large k-points
Posted: Thu May 31, 2018 9:20 am
Dear all,
I came across a problem when using p2y to convert pw data.In the case of samll kpoints,everything is fine.However,when the kpoints is 20*20*20,it reports error as follows:
__________________________________________________________________________________________
<---> DBs path set to .
<---> Index file set to data-file-schema.xml
<---> Header/K-points/Energies... done
<01s> Cell data... done
<01s> Atomic data... done
<02s> Symmetries...[SI yes]......[-I yes]...[TR no]
<02s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<02s> EXX fraction... 0.000000
<02s> EXX screening... 0.000000
<02s> K-points mesh... done
<03s> RL vectors...
[ERROR]Error in qexsd_read_planewaves fmt error II ierr: 29
____________________________________________________________________________________________
look forward to your help! Thanks
Will,
I came across a problem when using p2y to convert pw data.In the case of samll kpoints,everything is fine.However,when the kpoints is 20*20*20,it reports error as follows:
__________________________________________________________________________________________
<---> DBs path set to .
<---> Index file set to data-file-schema.xml
<---> Header/K-points/Energies... done
<01s> Cell data... done
<01s> Atomic data... done
<02s> Symmetries...[SI yes]......[-I yes]...[TR no]
<02s> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<02s> EXX fraction... 0.000000
<02s> EXX screening... 0.000000
<02s> K-points mesh... done
<03s> RL vectors...
[ERROR]Error in qexsd_read_planewaves fmt error II ierr: 29
____________________________________________________________________________________________
look forward to your help! Thanks
Will,