UT theoretical chemistry code forum

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.

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/neb/pure ...

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 ...