[ase-users] band structure calculations

[John Kitchin]

Thanks. I will give that a try.

j
-----------------------------------
John Kitchin
Assistant Professor
NETL-IAES Resident Institute Fellow
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu





On Mon, Feb 9, 2009 at 2:11 AM, Carsten Rostgaard
<Carsten.Rostgaard at fysik.dtu.dk> wrote:
> Translate all kpoints by 1e-5 (no less) in some direction!
>
> John Kitchin wrote:
>>
>> Is there a way to avoid the time-inversion symmetry reduction in
>> Dacapo for band structure calculations? Or alternatively, to
>> reconstruct
>> the kpt list afterwards?
>>
>> I have constructed a 30 point list from [0,0,0] to [0.5, 0.5, 0.0] to
>> [0.0, 0.5, 0.5] back to [0,0,0], but this was reduced to 21 kpoints in
>> the IBZ by time-inversion. This reduction is messing up my band
>> structure plot.
>>
>> j
>>
>> -----------------------------------
>> John Kitchin
>> Assistant Professor
>> NETL-IAES Resident Institute Fellow
>> Doherty Hall A207F
>> Department of Chemical Engineering
>> Carnegie Mellon University
>> Pittsburgh, PA 15213
>> 412-268-7803
>> http://kitchingroup.cheme.cmu.edu
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>