Dear lammps user,
I have a problem when using the compute xrd command, LAMMPS (28 Mar 2023)
compute XRD upper xrd 1.541838 Fe Ni Cr N 2Theta 30 90 c 1 1 1 LP 0 manual
ERROR: Compute XRD: Invalid ASF atom type (src/DIFFRACTION/compute_xrd.cpp:94)
Is it a problem in the my script or USER-DIFFRACTION package?
Thank you so much for your time!
Impossible to say without actually seeing your input script (and data file, if used).
Please refer to the following files regarding my input script, potentials, and data files that I used.
Thank you!
FeN.meam (777 Bytes)
Fe-Ni-Cr_fcc.eam.fs (4.4 MB)
Final.data (3.2 MB)
library.meam (423 Bytes)
SUS.in (2.9 KB)
The compute xrd command in this input deck is different from the one you quoted and both are incorrect, since you have 6 atom types in your system.
Please also note that your force field is bogus, too.
Got it thank you for your help!
Sorry for the trivial question 