Search found 2 matches

by quanghieu
Wed Jul 05, 2017 6:36 am
Forum: Bader
Topic: BANDER charges in bulk gan
Replies: 1
Views: 13485

BANDER charges in bulk gan

Dear comunity, I am calculating bader charges from a cube file for hexagonal GaN bulk system. The Ga and N layers in this compound are in the form of : ABA'B'ABA'B'..... where the difference between A and A' layers is that they are slightly shifted laterally with respect to each other. Similarly, th...
by quanghieu
Wed Jul 05, 2017 6:31 am
Forum: VTSTTools
Topic: Number of images
Replies: 1
Views: 9807

Number of images

Dear vtst community, I am using vtsttools to investigate the migration of oxygen in cubic ZrO2 but just met some problems. I think I need your kind help I thought maybe one image was not enough (From my understanding it shouldn't be the reason but just try). I increased the number of images to three...