[lammps-users] 2NN MEAM formalism activation

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1

Dear All,

I have recently installed LAMMPS (2-3 days back) on my MAC PRO and exploring the MEAM potentials. I am new to MEAM and working on Indium potential which was developed with 2NN formalism for MEAM.

It seemed to me that the library.meam is set up for 1NN formalism rather than 2NN formalism. How do I activate the 2NN formalism. Where does the value of B_meam (Bulk modulus required in 2NN formalism) goes ? And the value of d (i.e. dB/dP of the structure) ?

The new formalism does not have t(0) or alpha values, so should I leave the space blank in the library.meam file?

Please let me know. Thanks in advance.

Tapan

2

You'll have to ask Greg Wagner these Qs. CCd on the message.

Steve

3

Hi, Tapan

To activate the 2NN formalism, just set nn2 value nn2(I,J) =1 for desired pair. It has to be noticed that 2nd neighbors calculation may only valid for identical atoms interaction.

just leave t(0) value as what it is in the library.meam file, I believe it is actually not used in meam calculation.

For bulk part, sorry i never used it before, can't help ...

Good luck
Yi

Steve Plimpton wrote: