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[lammps-users] Fix atom/swap - atom charges
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[lammps-users] Fix atom/swap - atom charges


From: "Phan, Anh" <anh.phan.13@...2092...>
Date: Wed, 26 Jul 2017 01:41:50 +0000

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