Keyword lattce has out of range element index (src/USER-MEAMC/pair_meamc.cpp:640)

OpenKIM
1

I download the library.meam and SiC.meam from https://openkim.org/id/Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000

Then I test the in.script without openkim, the following is my in.script

pair_style  	meam
pair_coeff	* * library.meam C SiC.meam C

but there is a error:

ERROR: Error in MEAM parameter file: keyword lattce has out of range element index (src/USER-MEAMC/pair_meamc.cpp:640)
Last command: pair_coeff	* * library.meam C SiC.meam C

And I have tested the in.script by using kim_init, it can work.

Could you please help me to check the root cause?

Thanks in advance and regards,
Yanyan

2

Hello Yanyan,

You have an error in your usage of the files in LAMMPS. The SiC.meam file is designed to work with both Si and C and so both must be specified in the pair_coeff command between library.meam and SiC.meam. See the example in the LAMMPS documentation page https://lammps.sandia.gov/doc/pair_meamc.html

So, try this:

pair_style meam
pair_coeff * * library.meam Si C SiC.meam C

Cheers,
Ryan

3

Hi Ryan,
Thank you so much! Maybe I should read the manual more carefully.

Best regards
Yanyan