Search found 2 matches
- Thu Aug 02, 2012 1:28 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: [Solved] DDB Merging Problem
- Replies: 3
- Views: 4243
Re: Merging Problem
Hi It would be good if you take the same value of the input variable "kptopt" for gamma and other q points i.e kptopt = 3 Though the abinit documentation states that the merging can happen successfully even on application of time reversal symmetry at gamma point i.e. using kptopt = 2, but ...
- Wed Aug 01, 2012 7:15 pm
- Forum: Ground state
- Topic: Doubt regarding Relaxation of Metallic System
- Replies: 0
- Views: 1477
Doubt regarding Relaxation of Metallic System
I have a difficulty in relaxation of Metallic System i.e. Titanium containing 12 atoms. Below is the input file that I give. #Unit cell definition acell 5.5976839734E+00 5.6334687377E+00 6.7689174179E+01 rprim 9.9993821130E-01 4.8002427922E-03 1.0026527791E-02 5.0114830321E-01 8.6533873225E-01 6.265...