enable LAMMPS/VASP coupling to work w/out using VASP (b2c75cc0) · Commits · 郑智淋 / lammps

examples/COUPLE/lammps_vasp/OUTCAR

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		@@ -36,9 +36,11 @@ You can leave off the -z if you do not have ZMQ on your system.

		Prepare to use VASP and the vasp_wrapper.py script

		You can run the vasp_wrap.py script as-is to test that the
		coupling between it and LAMMPS is functional. But the as-is
		version will not attempt to run VASP.
		You can run the vasp_wrap.py script as-is to test that the coupling
		between it and LAMMPS is functional. This will use the included
		vasprun.xml file output by a previous VASP run.

		But the as-is version of vasp_wrap.py will not attempt to run VASP.

		To do this, you must edit the 1st vaspcmd line at the top of
		vasp_wrapper.py to be the launch command needed to run VASP on your
		@@ -63,6 +65,8 @@ Note that the POSCAR_template file should be matched to the LAMMPS
		input script (# of atoms and atom types, box size, etc). The provided
		POSCAR_W matches in.client.W.

		Once you run VASP yourself, the vasprun.xml file will be overwritten.

		NOTE: explain how vasp_wrapper.py finds the cslib.py wrapper on the
		CSlib to import.

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