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Search found 3 matches
- Thu Feb 16, 2012 5:55 am
- Forum: Ground state
- Topic: How to compute cohesive energy per atom?
- Replies: 1
- Views: 2202
- Wed Feb 01, 2012 2:21 am
- Forum: Ground state
- Topic: non-primitive unit cell
- Replies: 2
- Views: 2560
Re: non-primitive unit cell
Hi, Yes, I understand that the absolute value of energy is not important. However, this is my concern. If one compares the two input files all the parameters are same except for natom, typat, xred and rprim. I run the two simulations with the same pseudo potential. So, i expected that the energies s...
- Tue Jan 31, 2012 7:23 pm
- Forum: Ground state
- Topic: non-primitive unit cell
- Replies: 2
- Views: 2560
non-primitive unit cell
Hi, I am trying to optimize the lattice parameters for lithum (BCC). I did it in two ways: 1. using a primitive unit cell (1 atom at 0,0,0 with rprim =(-0.5 0.5 0.5, 0.5 -0.5 0.5, 0.5 0.5 -0.5)) and 2. using a non-primitive unit-cell (2 atoms at 0,0,0 and 0.5, 0.5, 0.5 with rprim =(1 0 0, 0 1 0, 0 0...