Hello,
I want to run Hematite system,
my script is:
#Initialize Simulation
clear
units real
atom_style charge
dimension 3
boundary p p p
#Create initial structure
lattice custom 5.13754 a1 0.5 -0.866 0.0 &
a2 0.5 0.866 0.0 &
a3 0.0 0.0 2.693 &
basis 0.363402670000 0.333333330000 0.083333330000 &
basis 0.303264000000 0.303264000000 0.750000000000 &
basis 0.030069330000 0.363402670000 0.916666670000 &
basis 0.636597330000 0.666666670000 0.916666670000 &
basis 0.333333330000 0.969930670000 0.916666670000 &
basis 0.666666670000 0.030069330000 0.083333330000 &
basis 0.666666670000 0.636597330000 0.583333330000 &
basis 0.969930670000 0.333333330000 0.583333330000 &
basis 0.303264000000 0.000000000000 0.250000000000 &
basis 0.363402670000 0.030069330000 0.583333330000 &
basis 0.636597330000 0.969930670000 0.416666670000 &
basis 0.696736000000 0.696736000000 0.250000000000 &
basis 0.030069330000 0.666666670000 0.416666670000 &
basis 0.696736000000 0.000000000000 0.750000000000 &
basis 0.333333330000 0.363402670000 0.416666670000 &
basis 0.000000000000 0.303264000000 0.250000000000 &
basis 0.969930670000 0.636597330000 0.083333330000 &
basis 0.000000000000 0.696736000000 0.750000000000 &
basis 0.000000000000 0.000000000000 0.146578000000 &
basis 0.333333330000 0.666666670000 0.313244670000 &
basis 0.333333330000 0.666666670000 0.020088670000 &
basis 0.666666670000 0.333333330000 0.479911330000 &
basis 0.000000000000 0.000000000000 0.646578000000 &
basis 0.000000000000 0.000000000000 0.353422000000 &
basis 0.000000000000 0.000000000000 0.853422000000 &
basis 0.333333330000 0.666666670000 0.813244670000 &
basis 0.666666670000 0.333333330000 0.979911330000 &
basis 0.666666670000 0.333333330000 0.686755330000 &
basis 0.333333330000 0.666666670000 0.520088670000 &
basis 0.666666670000 0.333333330000 0.186755330000
region box block 0.0 1.0 0.0 1.0 0.0 1.0 units lattice
create_box 30 box
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1 basis 9 1 basis 10 1 basis 11 1 basis 12 1 basis 13 1 basis 14 1 basis 15 1 basis 16 1 basis 17 1 basis 18 1 basis 19 2 basis 20 2 basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 2 basis 28 2 basis 29 2 basis 30 2
mass 1 15.99
mass 2 55.85
#Initial velocity
velocity all create 300 4928459 dist gaussian —> Not all per-type masses are set (../velocity.cpp:63)
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H O Fe —> Incorrect args for pair coefficients (../pair_reax_c.cpp:275)
I have two problems in velocity command and pair_coeff command.
Do you have any idea?
Thank you