Dear all
How can I generate a GSR file for tbase3_5 on page
https://docs.abinit.org/tutorial/base3/
Tommi
How to generate a GSR file
Moderators: MMNSchmitt, gonze
Re: How to generate a GSR file
The GSR is a netcdf file that is produced automatically by the code at the end of the ground-state calculation
provided one has compiled Abinit with netcdf support.
The easiest way to activate netcdf support consists in using
./configure --with-trio-flavor="netcdf" [OTHER_OPTIONS]
when configuring the package.
The build system will activate the internal netcdf fallbacks if it cannot find the netcdf libs in "standard" locations.
At the end of the compilation, one should have HAVE_NETCDF in the list of CPP options activated in the build
./src/98_main/abinit -b | grep NETCDF
HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF
Other examples of configuration files based on external netcdf libraries can be found at
https://github.com/abinit/abiconfig/tre ... g/clusters
provided one has compiled Abinit with netcdf support.
The easiest way to activate netcdf support consists in using
./configure --with-trio-flavor="netcdf" [OTHER_OPTIONS]
when configuring the package.
The build system will activate the internal netcdf fallbacks if it cannot find the netcdf libs in "standard" locations.
At the end of the compilation, one should have HAVE_NETCDF in the list of CPP options activated in the build
./src/98_main/abinit -b | grep NETCDF
HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF
Other examples of configuration files based on external netcdf libraries can be found at
https://github.com/abinit/abiconfig/tre ... g/clusters