Dear lammps-users,
My input script indicates the error: Invalid basis setting in create_atoms command. Here are my input script and log file blew. If the number ‘5’ is changed into ‘1’, the error wouldn’t appear. So I am confused that whether the lammps can only simulate less than five types of atoms. Can anyone know something about it? Thank you for the help in advance.
Yours sincerely.
Shuting Wang
INPUT SCRIPT:
#----------Initialization
units metal
boundary p p p
dimension 3
atom_style atomic
variable L_1 equal 400/4.35
variable L_3 equal 1
variable L_4 equal ${L_1}-1
variable W_1 equal 30/(4.350.57725)
variable H_0 equal 53/(54.35)
variable H_1 equal 40/(54.35)
variable H_2 equal 30/(54.35)
variable HOT_R equal round({L_1}*0.125)
variable HOT_L equal {HOT_R}-1
variable COLD_L equal round({L_1}*0.875)
variable COLD_R equal {COLD_L}+0.67
variable L_2 equal 400/5.12
variable W_2 equal 30/5.12
variable H_3 equal 32/5.12
variable H_4 equal 20/5.12
variable H_5 equal 37.5/3.9239
variable W_3 equal 15/3.9239
variable L_5 equal 25/3.9239
variable L_6 equal 375/3.9239
variable R_1 equal 4/3.9239
#----------Atom Defination
#-----BN 2d plane
lattice custom 4.35 &
a1 1 0.0 0.0 &
a2 0.0 0.57735 0.0 &
a3 0.0 0.0 5 &
basis 0.166667 0.25 0.5 &
basis 0.333333 0.75 0.5 &
basis 0.666667 0.75 0.5 &
basis 0.833333 0.25 0.5
region total block 0 {L_1} 0 {W_1} 0.0 {H_0}
region BN block 0 {L_1} 0 {W_1} {H_2} ${H_1}
create_box 4 total
create_atoms 2 region BN &
basis 1 3 &
basis 2 4 &
basis 3 3 &
basis 4 4
#—identify left/right hot/cold region
region hot block {HOT_L} {HOT_R} 0 {W_1} 0 {H_0}
region cold block {COLD_L} {COLD_R} 0 {W_1} 0 {H_0}
#-----Al2O3
lattice custom 2.56 &
a1 2 0.0 0.0 &
a2 0.0 2 0.0 &
a3 0.0 0.0 2 &
basis 0.204 0.3555 0.204 &
basis 0.454 0.6055 0.454 &
basis 0.099 0.2505 0.099 &
basis 0.349 0.5005 0.349 &
basis 0.1515 0.4545 0.0 &
basis 0.303 0.1515 0.1515 &
basis 0.0 0.303 0.303 &
basis 0.25 0.7045 0.4015 &
basis 0.4015 0.4015 0.553 &
basis 0.553 0.553 0.25
region AlO block 0.0 {L_2} 0.0 {W_2} {H_4} {H_3}
create_atoms 2 region AlO &
basis 1 2 &
basis 2 2 &
basis 3 2 &
basis 4 2 &
basis 5 1 &
basis 6 1 &
basis 7 1 &
basis 8 1 &
basis 9 1 &
basis 10 1
#-----Pt
lattice custom 1.96195 &
a1 2 0.0 0.0 &
a2 0.0 2 0.0 &
a3 0.0 0.0 2 &
basis 0.0 0.0 0.0 &
basis 0.0 0.0 0.5 &
basis 0.0 0.5 0.0 &
basis 0.0 0.5 0.5 &
basis 0.5 0.0 0.0 &
basis 0.5 0.0 0.5 &
basis 0.5 0.5 0.0 &
basis 0.5 0.5 0.5 &
basis 0 0.25 0.25 &
basis 0.5 0.25 0.25 &
basis 0.25 0.0 0.25 &
basis 0.25 0.5 0.25 &
basis 0.25 0.25 0.0 &
basis 0.25 0.25 0.5
region Pthot sphere {W_3} {L_5} {H_5} {R_1}
create_atoms 1 region Pthot &
basis 1 5 &
basis 2 5 &
basis 3 5 &
basis 4 5 &
basis 5 5 &
basis 6 5 &
basis 7 5 &
basis 8 5 &
basis 9 5 &
basis 10 5 &
basis 11 5 &
basis 12 5 &
basis 13 5 &
basis 14 5
region Ptcold sphere {W_3} {L_6} {H_5} {R_1}
create_atoms 1 region Ptcold &
basis 1 5 &
basis 2 5 &
basis 3 5 &
basis 4 5 &
basis 5 5 &
basis 6 5 &
basis 7 5 &
basis 8 5 &
basis 9 5 &
basis 10 5 &
basis 11 5 &
basis 12 5 &
basis 13 5 &
basis 14 5
mass 1 15.9994
mass 2 26.9815386
mass 3 10.811
mass 4 14.0067
mass 5 195.1