| Re: Different total energy: X and Z periodicity tested with 1D carbon-chain ( No.1 )|
- Date: 2018/07/20 08:52
- Name: Mitsuaki Kawamura <email@example.com>
- Dear Dongzhe
Please use k-mesh (200, 1, 1) for both cases.
| Re: Different total energy: X and Z periodicity tested with 1D carbon-chain ( No.2 )|
- Date: 2018/07/20 14:20
- Name: Dongzhe Li <firstname.lastname@example.org>
- Dear Mitsuaki,
Thanks for your answer.
I misunderstood the "OpenMX 3.8" at page 139.
"Then, the direction of (0.0, 0.0, 10.0) becomes the direction of electronic transport. As shown in the
above example, when you change the order of the lattice vectors, please make sure that the keyword
’scf.Kgrid’ has to be changed as well."