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Dear all,

I have compiled the version 4.0.1 with netcdf, when I using p2y to generate the db file from QE(V5.0.3) output, the erro message is like

<02s> :: XC potential : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<02s> :: Atomic species : 2
<02s> :: Max atoms/species : 4
<02s> == DB1 (Gvecs and more) ...
[ERROR][NetCDF] Invalid argument


so could any one provides some advice?
Thanks very much !

SSC
NUS
Singapore

Dear Xixi,
in order to spot the problem, please post your config.log file together with your input/output of qe.
Best,
Daniele

Dear Daniele
this is the configure states, maybe this is due to the lack of HDF5 support?

# [ I ] IOTK : -liotk (QE 5.0)
# [ - ] ETSF_IO:
# [ E ] NETCDF : -L/home/ssc/soft/netcdf4/lib -lnetcdf (With large files support)
# [ - ] HDF5 :



for the QE , I didn't compile it with netcdf nor hdf5


Program PWSCF v.5.0.2 starts on 8Jul2015 at 13: 9: 5



Thanks !

Daniele Varsano wrote:Dear Xixi,
in order to spot the problem, please post your config.log file together with your input/output of qe.
Best,
Daniele

Dear Xixi,
when you have configured the code, you should have a file named config.log
You should upload the entire file.
Please fill your signature with your complete affiliation, you can do it once for all by filling it in your profile.
Best,
Daniele

I would also suggest to swicth off the link to the external nectdf library and use the internal library.

Just remove netcdf from the path and check again.

Andrea