Search found 7 matches

by dbennett1994
Fri Nov 20, 2020 11:35 am
Forum: Pseudopotentials and PAW datasets
Topic: Reading psml pseudodojo potentials with spin-orbit
Replies: 5
Views: 4429

Re: Reading psml pseudodojo potentials with spin-orbit

Dear Eric, thanks for letting me know, I wanted to be sure that it wasn't something I was doing. I am happy enough to use the psp8 from pseudodojo for now.

Danny Bennett
by dbennett1994
Fri Nov 20, 2020 11:32 am
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1665

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Yes, I wanted to relax the unit cell with optcell 1 for each image. I found that it worked if I modified the occupation numbers manually. Is there much of a difference between doing that and using images?

Thanks,

Danny
by dbennett1994
Sat Nov 14, 2020 8:17 pm
Forum: Pseudopotentials and PAW datasets
Topic: Reading psml pseudodojo potentials with spin-orbit
Replies: 5
Views: 4429

Re: Reading psml pseudodojo potentials with spin-orbit

Hi, I just tried to run a SOC calculation using fully relativistic psml pseudos from pseudodojo and got the same error. I tried with the corresponding psp8 pseudos and they seem to work. I'm using abinit 8.10.3 if that helps. I was wondering if there's a simple way I could modify the input file from...
by dbennett1994
Thu Oct 29, 2020 9:23 pm
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1665

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Hi, is it possible to optimize the cell geometry using the Delta SCF method? Building on Bo's input, I tried to do a calculation using the images method. I have two images: occ 22*2.0 0.0 occ_2img 21*2.0 0.0 2.0 And I want to do a set of calculations at points between the two images, i.e. (1-x)*img1...
by dbennett1994
Wed Apr 22, 2020 12:07 pm
Forum: Response calculations
Topic: D-field freezes in parallel (and tips on converging?) [SOLVED]
Replies: 2
Views: 763

Re: D-field freezes in parallel (and tips on converging?) [SOLVED]

Dear Eric,

Thanks for letting me know. I'll mark this as solved now

Danny
by dbennett1994
Tue Apr 14, 2020 11:28 am
Forum: Response calculations
Topic: polarization
Replies: 4
Views: 993

Re: polarization

By out of plane, do you mean for a semi-periodic system like a thin film? If so, it is not so straightforward to calculate polarizations. I would recommend looking at this tutorial . It describes two different methods of calculating polarizations in thin films: one using the electrostatic potential ...
by dbennett1994
Sat Mar 21, 2020 10:55 am
Forum: Response calculations
Topic: D-field freezes in parallel (and tips on converging?) [SOLVED]
Replies: 2
Views: 763

D-field freezes in parallel (and tips on converging?) [SOLVED]

Hi all, I'm trying to run a set of finite (reduced) D-field calculations for a 5 atom unit cell perovskite and am having some problems. I am doing a relaxation of the atomic coordinates and the lattice vector that lines up with the D-field. When I run the calculation in parallel (4 cores), the first...