Search found 4 matches
- Thu May 26, 2016 3:44 pm
- Forum: Response calculations
- Topic: ABINIT 8.0.6+PAW+Strain Perturbations [SOLVED]
- Replies: 6
- Views: 15239
- Wed May 25, 2016 10:36 pm
- Forum: Response calculations
- Topic: ABINIT 8.0.6+PAW+Strain Perturbations [SOLVED]
- Replies: 6
- Views: 15239
ABINIT 8.0.6+PAW+Strain Perturbations [SOLVED]
Hi, First of all, many thanks for all of the effort in creating ABINIT 8.0.6 and making it available for download. I compiled a parallel version of ABINIT 8.0.6 for OSX and both the ground state and response function calculations (strain perturbation/elastic tensor) work fine for the ONCV_PBE pseudo...
- Thu Mar 03, 2016 12:22 am
- Forum: Ground state
- Topic: difference in calculated pressure
- Replies: 4
- Views: 3766
Re: difference in calculated pressure
Hi Marcio, A kinetic energy cutoff of 15 Hartree is too low for the Troullier & Martins NC oxygen pseudopotential. May I suggest using the new Optimized Norm-Conserving Vanderbilt pseudopotentials (ONCV) that are available on the ABINIT site? A kinetic energy cutoff of 60 Hartree is sufficient f...
- Tue Dec 01, 2015 1:43 am
- Forum: Ground state
- Topic: CdSe by Wurtzite structure
- Replies: 1
- Views: 2251
Re: CdSe by Wurtzite structure
Hi, I'm not sure what caused your error, but there are some more fundamental problems that should be dealt with first.... 1. Your input file does not correctly describe CdSe in the wurtzite structure. Your rprim matrix doesn't have enough significant digits to represent a hexagonal basis and instead...