Dear Lammps Users:
I am using the fix atom/swap command to swap Pt and Au atoms from time to time.
I assigned the same charge (0.0) for both Pt (type 2) and Au (type 1) atoms at the beginning.
When I write out the output data (id mol type q x y z vx vy vz), I see that Pt atoms have different charge within themselves ( 0 and 1.79769e+308)
For example
ITEM: ATOMS id mol type q x y z vx vy vz
…
108 1 2 1.79769e+308 12.7449 11.0262 7.96111 -0.574294 0.533616 -2.34751
109 1 2 1.79769e+308 10.3897 10.1799 8.03227 -4.18462 -0.821569 -0.280544
110 1 1 0 9.40457 11.6813 15.9241 -1.56762 -0.498689 -2.22995
111 1 1 0 9.57487 9.06232 15.9039 -1.28628 -0.801723 -0.0989734
112 1 1 0 5.78286 11.3469 12.3917 -1.2633 3.07167 -1.09409
113 1 2 1.79769e+308 8.26107 10.3445 10.7452 0.0350916 -3.07806 -1.80724
114 1 1 0 12.9521 11.5441 12.4626 4.30217 2.5174 1.61667
115 1 1 0 15.473 9.62439 8.16657 -0.555348 -0.226016 -1.14661
116 1 1 0 7.692 13.7084 15.9559 0.398798 -0.215037 -0.31331
117 1 1 0 12.0989 9.86795 15.324 0.394699 1.99024 -1.81806
118 1 2 0 8.8011 12.4296 8.75717 1.55424 2.08783 1.10326
119 1 1 0 16.8601 9.2923 14.2775 -2.5053 -3.25283 1.97384
120 1 2 0 11.1362 13.0917 7.87464 -0.27749 -0.872185 0.901209
121 1 2 0 12.6091 12.4533 16.7869 2.84071 -0.712624 0.620648
Could you please explain to me why Pt atoms are assigned with different charges like this?
Thank you.
Sincerely,
Anh
Dear Lammps Users:
I am using the fix atom/swap command to swap Pt and Au atoms from time to
time.
I assigned the same charge (0.0) for both Pt (type 2) and Au (type 1)
atoms at the beginning.
When I write out the output data (id mol type q x y z vx vy vz), I see
that Pt atoms have different charge within themselves ( 0 and
1.79769e+308)
For example
ITEM: ATOMS id mol type q x y z vx vy vz
....
108 1 2 *1.79769e+308* 12.7449 11.0262 7.96111 -0.574294 0.533616
-2.34751
109 1 2 *1.79769e+308* 10.3897 10.1799 8.03227 -4.18462 -0.821569
-0.280544
110 1 1 0 9.40457 11.6813 15.9241 -1.56762 -0.498689 -2.22995
111 1 1 0 9.57487 9.06232 15.9039 -1.28628 -0.801723 -0.0989734
112 1 1 0 5.78286 11.3469 12.3917 -1.2633 3.07167 -1.09409
113 1 2 *1.79769e+308* 8.26107 10.3445 10.7452 0.0350916 -3.07806
-1.80724
114 1 1 0 12.9521 11.5441 12.4626 4.30217 2.5174 1.61667
115 1 1 0 15.473 9.62439 8.16657 -0.555348 -0.226016 -1.14661
116 1 1 0 7.692 13.7084 15.9559 0.398798 -0.215037 -0.31331
117 1 1 0 12.0989 9.86795 15.324 0.394699 1.99024 -1.81806
118 1 2 *0* 8.8011 12.4296 8.75717 1.55424 2.08783 1.10326
119 1 1 0 16.8601 9.2923 14.2775 -2.5053 -3.25283 1.97384
120 1 2 *0* 11.1362 13.0917 7.87464 -0.27749 -0.872185 0.901209
121 1 2 *0* 12.6091 12.4533 16.7869 2.84071 -0.712624 0.620648
Could you please explain to me why Pt atoms are assigned with different
charges like this?
there is not enough information here to make any specific suggestion.
axel
Dear Axel:
Thank you for your reply.
Here is my input script.
units metal
atom_style full
dimension 3
boundary p p p
read_data datafile.dat
pair_style eam/alloy
pair_coeff * * potential.set Au Pt
neighbor 2.0 bin
neigh_modify every 1 delay 2 check yes
velocity all create 1223.0 345678
fix 1 all nve
fix 2 all atom/swap 200 10000 98765 1223.0 types 1 2
thermo_style custom step pe ke temp press etotal f_2[1] f_2[2]
thermo 200
dump 1 all custom 200 output1223.data id mol type q x y z vx vy vz
dump_modify 1 sort id
restart 10000 restart.*.1223
run 10000
And here is the information in the datafile
Pt-Au
147 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
0.0000 24.0000 xlo xhi
0.0000 24.0000 ylo yhi
0.0000 24.0000 zlo zhi
Masses
1 1.0
2 2.0
Charges of Pt and Au atoms are 0.0 at the beginning.
Could you please give some comments about why Pt atoms are assigned with different charges ( 0 and 1.79769e+308)?
Thanks.
Sincerely,
Anh
This is still not sufficient.
The data file is incomplete.
Also I did not see the most important information : which version of lammps are you using, on what kind of platform and, whether in parallel or not.
Axel