From 4343e8194c8fad17f593b602eb934e71c44cbc36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 12 Feb 2022 10:20:49 -0500 Subject: [PATCH] update README file --- tools/eam_database/README | 29 +++++++++++++++++++++++------ 1 file changed, 23 insertions(+), 6 deletions(-) diff --git a/tools/eam_database/README b/tools/eam_database/README index fa868b583b..21f1fe15d1 100644 --- a/tools/eam_database/README +++ b/tools/eam_database/README @@ -1,9 +1,11 @@ EAM database tool -Xiaowang Zhou (Sandia), xzhou at sandia.gov -Revised version including fixes from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/ +Fortran version (create.f) by Xiaowang Zhou (Sandia), xzhou at sandia.gov +with revisions by Lucas Hale lucas.hale at nist.gov from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/ -based on this paper: +Python version (create_eam.py) by Germain Clavier germain.clavier at gmail.com + +Most parameters based on this paper: X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004). @@ -26,10 +28,25 @@ alloys. Thus any potential files created with this tool should be used with care and test calculations (e.g. on multiple binary mixtures) performed to gauge the error. -Steps: +Steps (create.f): 1) compile create.f -> a.out (e.g. gfortran create.f) 2) edit the input file EAM.input to list 2 or more desired elements to include 3) a.out < EAM.input will create an *.eam.alloy potential file -4) in DYNAMO or LAMMPS context this file is referred to as a setfl file - that can be used with the LAMMPS pair_style eam/alloy command + +Steps (create_eam.py): + +Usage: create_eam.py [-h] [-n NAME [NAME ...]] [-nr NR] [-nrho NRHO] + +options: + -n NAME [NAME ...], --names NAME [NAME ...] + Element names + -nr NR Number of point in r space [default 2000] + -nrho NRHO Number of point in rho space [default 2000] + +1) you must have numpy installed +2) run "python create_eam.py -n Ta Cu" with the list of desired elements +3) this will create an *.eam.alloy potential file + +in DYNAMO or LAMMPS context the created file is referred to as a setfl file + that can be used with the LAMMPS pair_style eam/alloy command