Search found 28 matches
- Mon Dec 30, 2019 4:30 pm
- Forum: Response calculations
- Topic: Zero Unit Cell Volume in Dispersion Calculation
- Replies: 3
- Views: 3164
Zero Unit Cell Volume in Dispersion Calculation
Hi All, I'm following the RF2 tutorial (https://docs.abinit.org/tutorial/rf2/) to calculate the dispersion in a tetragonal unit cell. I've used the following unit cell parameters in other calculations without issue: acell 5 6 7 scalecart 1 1 .9640 rprim 1 0 0 0 1 0 0 0 1 But in this run, I'm now get...
- Thu Dec 19, 2019 8:57 pm
- Forum: Ground state
- Topic: Relaxation, letting space group change [SOLVED]
- Replies: 2
- Views: 3284
Re: Relaxation, letting space group change [SOLVED]
Thank you very much for the tip, ebousquet!
- Tue Nov 26, 2019 6:17 pm
- Forum: Ground state
- Topic: Relaxation, letting space group change [SOLVED]
- Replies: 2
- Views: 3284
Relaxation, letting space group change [SOLVED]
Hi, I'm trying to relax a cell using optcell = 0, so the ions can move, but not the lattice vectors. I'm also using ionmov =2. I've read elsewhere that this doesn't allow the space group to change (it maintains whatever space group your input xred gave). I want the space group to be able to change d...