Cannot locate GSR files after DOS calculations

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rygrim1
Posts: 1
Joined: Sun Jun 21, 2020 7:50 pm

Cannot locate GSR files after DOS calculations

Post by rygrim1 » Sun Jun 21, 2020 7:57 pm

Hello Abinit users,

I'm an undergrad researcher trying to use AbiPy to help with DOS plots but my jobs never seem to produce the necessary GSR.nc files to run the abiopen or abicomp scripts. I tried to reproduce the results in basic tutorial 3 and my calculations were fine but again no GSR files were produced. Am I missing something very simple? I'm running Abinit 8.10.3 (MPI version).

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gmatteo
Posts: 269
Joined: Sun Aug 16, 2009 5:40 pm

Re: Cannot locate GSR files after DOS calculations

Post by gmatteo » Thu Jul 02, 2020 2:41 am

Very likely you didn't activate support for netcdf while configuring the package

For the AbiPy documentation: https://github.com/abinit/abipy#about
Note that the majority of the post-processing tools available in AbiPy require output files in netcdf format so we strongly suggest to compile Abinit with netcdf support (use --with-trio-flavor="netcdf" at configure time to activate the internal netcdf library, to link Abinit against an external netcdf library please consult the configuration examples provided by abiconfig).

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