Search found 1 match
- Wed Feb 23, 2011 2:25 pm
- Forum: Ground state
- Topic: Input file for band structure calculation of ZnO
- Replies: 1
- Views: 3095
Input file for band structure calculation of ZnO
Hi, I am trying to obtain the band structure plot for wurtzite ZnO using the following input file. But the plot seemed to be wrong. please help where I am wrong. # ZnO wurzite (hexagonal) structure # Computation of the band structure. ndtset 2 #Dataset 1 : usual self-consistent calculation kptopt1 1...