From: TYAGI Abhishek (atyagiaa_at_ust.hk)
Date: Wed Nov 06 2013 - 01:30:11 CST

hi,

I want to design the .inp file and .prm file for other material for
example using silver, graphene .. etc. I have following queries:

1. In siliconNitridePsf.tcl; How this is calculated and obtained "set
chargeSi 0.7710 and set chargeN 0, set numBondsSi 4, set numBondsN 3 is
assigned".

2. par_silicon_ions_NEW0.1.inp

how the data is obtained for silicon parameters, I had marked question
mark (?), I really don’t understood how to make them.

--N_2 SI_1 0.100 1.777 !expanding Moorse potential
(Wendel,JCP1992) ???

N_1 SI_2 N_2 0.001 109.47 ! (Wendel,JCP1992)..???
N_1 SI_3 N_1 0.001 109.47 ! (Wendel,JCP1992)..???
N_1 SI_4 N_1 0.001 109.47 ! (Wendel,JCP1992)...???
SI_1 N_2 SI_2 0.001 120.0 ! (Wendel,JCP1992)...???

--silicon parameters (wendelJCP1992;MayoJPC1990) ???
N_0 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997
                   ! for Si3N4, alek_at_ks.uiuc.edu from WendelJCP1992
N_1 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997
                   ! for Si3N4, alek_at_ks.uiuc.edu from WendelJCP1992
N_2 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997
                   ! for Si3N4, alek_at_ks.uiuc.edu from WendelJCP1992
N_3 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997
                   ! for Si3N4, alek_at_ks.uiuc.edu from WendelJCP1992
SI_0 0.0 -0.3100 2.135 0.000000 -0.3100 2.135
                   ! for Si3N4, alek_at_ks.uiuc.edu from MayoJPC1990
SI_1 0.0 -0.3100 2.135 0.000000 -0.3100 2.135
                   ! for Si3N4, alek_at_ks.uiuc.edu from MayoJPC1990
SI_2 0.0 -0.3100 2.135 0.000000 -0.3100 2.135
                   ! for Si3N4, alek_at_ks.uiuc.edu from MayoJPC1990
SI_3 0.0 -0.3100 2.135 0.000000 -0.3100 2.135
                   ! for Si3N4, alek_at_ks.uiuc.edu from MayoJPC1990
SI_4 0.0 -0.3100 2.135 0.000000 -0.3100 2.135
                   ! for Si3N4, alek_at_ks.uiuc.edu from MayoJPC1990

3. Difference between par_silicon_ions_NEW0.1.inp and
par_silicon_ions_NEW5.inp ???

looking forward to get the solutions to my problem

Abhishek

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