Page 1 of 1
Using Py4vasp
Posted: Tue Jul 26, 2022 10:53 am
by kazeej
Hello,
How do I go about using py4vasp if I had already compiled VASP. Changes has to be made to the makefile.include file before compilation in order to use py4vasp.
Do I have to recompile VASP?
Re: Using Py4vasp
Posted: Tue Jul 26, 2022 2:26 pm
by henrique_miranda
In order to use py4vasp, you need to have a version of VASP with hdf5 support:
wiki/index.php/Makefile.include#HDF5_su ... mmended.29
You can check if your version of VASP is already compiled in with HDF5 support if after a run a vaspout.h5 file is produced.
py4vasp then serves as a post-processing tool for these vaspout.h5 files.
Re: Using Py4vasp
Posted: Wed Jul 27, 2022 9:38 am
by kazeej
VASP does not output vaspout.h5 file after a run. But the version is 6.3.
Re: Using Py4vasp
Posted: Wed Jul 27, 2022 11:34 am
by henrique_miranda
That means that your version of VASP was not compiled with hdf5 support.
After you manage to recompile VASP following the instructions in
wiki/index.php/Makefile.include#HDF5_su ... mmended.29
you should get a vaspout.h5 file after every VASP run.