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?
Using Py4vasp
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henrique_miranda
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Re: Using Py4vasp
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.
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.
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kazeej
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Re: Using Py4vasp
VASP does not output vaspout.h5 file after a run. But the version is 6.3.
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henrique_miranda
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Re: Using Py4vasp
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.
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.