Search found 3 matches

by zyang
Sat Jan 27, 2018 8:15 am
Forum: VTSTTools
Topic: fix atomic position
Replies: 3
Views: 12797

Re: fix atomic position

say more, when you use sed -i "${j}s/$/&F F F/g" POSCAR to add FFF to the POSCAR, you can get a lot of ^M symbol in you POSCAR, I used sed -i 's/^M/ /g' POSCAR to delete them.
and, the method to type ^M when you write the script is Ctrl+V+M.
by zyang
Sat Jan 27, 2018 7:57 am
Forum: VTSTTools
Topic: fix atomic position
Replies: 3
Views: 12797

Re: fix atomic position

ha! I write a simple script to add F or T to POSCAR, the only useful in this script is sed -i "${k}s/$/&F F T/g" POSCAR , k is the row number you add F or T. You can rewrite a simple script for yourself. Here is main. #!/bin/sh for i in 01 02 03 04 05 do cd /home/yangbc/zyang/Diamond/n...
by zyang
Sat Jan 27, 2018 5:54 am
Forum: VTSTTools
Topic: Be confused during the stacking fault energy calculation
Replies: 0
Views: 20011

Be confused during the stacking fault energy calculation

hi, everyone. Recently, I did some stacking fault energy calculations with the CINEB method. During the calculation, the atom positions in x and y directions were fixed, in z directions were fully relaxed. However, the obtained stacking energy curve is not a smooth line, it's a bit like a stepped sh...