ABINIT Discussion Forums

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

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

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...

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...

Dear Eric,

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

Danny

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 ...

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...