VMD-L Mailing List

From: Steve Jensen (excalibur313_at_hotmail.com)
Date: Mon Apr 01 2013 - 17:12:37 CDT

I have this POSCAR file that loads properly in VMD, and when I try out the periodic replication it seems to mesh very well. However, when I save it as a POSCAR and then reload it, the new model no longer is the same as the orignal and does not replicate properly. Here is what it looks like:
 S Cd 1.000000000000004.1139472529433200 0.0000000000000000 0.00000000000000000.0000000000000000 7.0229472529433000 1.20494725294333000.0000000000000000 -2.9090000000000000 2.9089999999999900 3 3Selective dynamicsCartesian 2.056973626471660 5.994460439707470 1.704052747056660 T T T 4.113947252943320 2.482986813235800 1.101579120584990 T T T 0.000000000000000 2.482986813235800 1.101579120584990 T T T 2.056973626471660 3.511473626471700 2.130065933820830 T T T 0.000000000000000 0.000000000000000 1.527592307349160 T T T 4.113947252943320 0.000000000000000 1.527592307349160 T T T

I have tried this trick many times in the past and it never has not worked so I can't figure out what I am doing wrong here. There seems to be some issue with how I refer to the unit cell but I can't figure out exactly what it is. I would be extremely grateful if someone could tell me what exactly is wrong with this and how to fix it.
Thanks so much,Stephen