Search found 3 matches
- Fri Aug 12, 2011 3:09 am
- Forum: Ground state
- Topic: problem with adatom
- Replies: 0
- Views: 1480
problem with adatom
Hello. I am trying to add 1 atom (more in future..) to the surface of quartz (SiO2) I use 36 atoms of SiO2 and 1 atom of C. Thickness of quartz layer is 5.457 A and then layer of vacuum of the thickness 10.914 A When there is no C atom SCF cycles converges very good. But when I put this C atom, ther...
- Sat Jul 09, 2011 8:15 pm
- Forum: Ground state
- Topic: crystal structure
- Replies: 3
- Views: 3177
Re: crystal structure
Thank you for the reply.
I did not know there is a difference between primitive unit cell and conventional unit cell.
I will read about this.
Thank you one more time!
I did not know there is a difference between primitive unit cell and conventional unit cell.
I will read about this.
Thank you one more time!
- Thu Jul 07, 2011 6:48 pm
- Forum: Ground state
- Topic: crystal structure
- Replies: 3
- Views: 3177
crystal structure
Hello. Could somebody please help me to understand. In input file there is xred defining atoms positions. But why there is only two positions in tutorial 3 for silicon crystal (code is below) ? with only translational symmetries there is no way to construct crystal from only these two positions! And...