Dear All,
I am trying to construct Al2O3 but I have difficulty in constructing it.
here is my code.
I get error after I run it in LAMMPS.
clear
units metal
dimension 3
boundary p p p
atom_style atomic
timestep 0.0001
----------------------- ATOM DEFINITION -----------------------
lattice fcc 4.0495
region upper block 0 20 0 20 0 43.3
lattice custom 1 origin (0.0, -2.37850, 0.0) &
a1 4.75700 0.00000 0.00000 &
a2 -2.37850 4.11968 0.00000 &
a3 -0.00000 -0.00000 12.98770 &
basis -0.00000 -0.00000 4.57401 &
basis 1.45683 -0.00000 3.24693 &
basis -0.00000 -0.00000 1.91984 &
basis -0.00000 -0.00000 8.41369 &
basis -0.00000 -0.00000 11.06786 &
basis 2.37850 1.37323 8.90324 &
basis 2.37850 1.37323 6.24908 &
basis 2.37850 1.37323 12.74293 &
basis 2.37850 1.37323 2.40939 &
basis -0.00000 2.74646 0.24477 &
basis -0.00000 2.74645 10.57831 &
basis -0.00000 2.74645 4.08446 &
basis -0.00000 2.74645 6.73863 &
basis -0.72842 1.26165 3.24693 &
basis 1.65008 2.85803 3.24693 &
basis 3.30017 -0.00000 9.74078 &
basis -1.65008 2.85803 9.74078 &
basis 0.72842 1.26165 9.74078 &
basis 3.83533 1.37323 7.57616 &
basis 1.65008 2.63488 7.57616 &
basis 1.65008 0.11157 7.57616 &
basis 0.92167 1.37323 1.08231 &
basis 3.10692 0.11157 1.08231 &
basis 3.10692 2.63488 1.08231 &
basis 1.45683 2.74645 11.90539 &
basis -0.72842 4.00811 11.90539 &
basis -0.72842 1.48480 11.90539 &
basis -1.45683 2.74645 5.41154 &
basis 0.72842 1.48480 5.41154 &
basis 0.72842 4.00811 5.41154 &
region lower block 0 20 0 20 -43.3 0
region whole union 2 upper lower
This is the ERROR:
Lattice spacing in x,y,z = 4.0495 4.0495 4.0495
ERROR: Expected floating point parameter in input script or data file (…/lattice.cpp:145)
Any Help will be appreciated,
best.
Mina