UT theoretical chemistry code forum

Hi all,

I'm trying to do a zero-point energy evaluation on metal slab-adsorbant system.

I'm trying to understand DISPLACECAR generation scripts.

So I think I know what the first 4 numbers are in the DISPLACECAR file, but I'm not really sure what the last number means.

Like:

[dx] [dy] [dz] [atomnumber] [???]

Anyone enlighten this poor soul.

Thanks.

Below is an example.

EX) DISCPLACECAR
================================
0 0 0 1 8.54121116732867
0 0 0 2 8.77186967551415
0 0 0 3 8.58014098524055
0 0 0 4 8.32862266589498
0 0 0 5 7.10693712579658
0 0 0 6 6.49095947351049
0 0 0 7 6.44947568528605
0 0 0 8 6.43941064126802
0 0 0 9 4.69330934878454
0 0 0 10 5.09412007449856
0 0 0 11 4.77317780198743
0 0 0 12 4.29123053701226
0 0 0 13 4.04093205321381
0 0 0 14 2.88767470727523
0 0 0 15 2.6362091883492
0 0 0 16 2.60049426992723
0.01 0.01 0.01 17 1.02177656165254
0.01 0.01 0.01 18 0
0 0 0 19 1.65341974071461
==========================================

As you say, the first three numbers indicate the amount to displace each atom. Anything written after that is ignored in the dynamical matrix calculation. In this case, it looks like the DISPLACECAR was generated by selecting atoms near atom 18. The final number is then likely the distance between each atom and atom 18.