ABINIT Discussion Forums

Reading through the threads, I had a couple of questions related to this topic. If someone, either developer or no has any thought's I'd love to hear them. My understanding is that VASP & Quantum Espresso include their dipole corrections according to the following two papers J. Neugebauer and M....

Hi Jordan, I see a similar behavior, but it seems to occur only when I'm handling a large file. For example, I'm currently working on a surface with 147 atoms, and an ~18 x 18 x75 bohr hexagonal unit cell. When I try and load the *POT file with cut3d, I get the same error as you jiabo. When I then t...

I know this is an old thread, but I wanted to bring it back up considering the number of people who post about surfaces and 2D materials. Are there any plans to incorporate dipole correction terms for super cells, or would they be particularly easy for someone to implement into the code? Thanks, James

Hi Temok, Can you post your input file? I had a similar issue with some PAW calculations with a vacuum region, and found the problem to be not with the actual PAWs, FFT, or ECUT/PAWECUTDG, but with the model dielectric function. When doing NC calculations I would typically use iprcel =45, but for re...

Hi Jonas, I totally understand where you're coming from, I've asked on these forums a couple times about things that were in places I wasn't expecting. The Grimme DFT-D2 pair wise dispersion correction is available. It's listed under the the features page (m), and there is a test for it (under ~abin...

Hi Everyone, I wanted to make sure that I wasn't just mooching here on the board. I thought that since the output referred to m_distribfft.F90, I thought it could be the way I compiled abinit. So I downloaded the windows binaries, and saw the same thing. Looking into line 219 of m_distribfft.F90, it...

I wanted to post the simple input below. If I comment out iprcel, everything works in this case. But when I use a larger vacuum and multiple layers, the SCF cycle won't converge. This seems really odd to me, and again this error (error being used loosely, could be MY error) only happens when I use p...

I've been trying to calculate the electronic structure of a surface, and my input files work great using norm conserving psuedopotentials. But recently I've wanted to look at some things with spin orbit coupling, so I've switched to PAW calculations. Because there is a large vacuum, I've used iprcel...

I'm using the release version abinit 7.2.1

Hi Prof. Zwanzig, It took a long time to get back to this, but I wanted to not just give you a silly answer. I've tried using a standard GGA pseudopotential (HGH PBE) and generating my own with APE and the M06-L functional with the output in the abinit6 format. In the run that I had posted, I had us...

Hello, Since hybrid functionals can't be used for GS calculations yet, and I'm trying to use some geometry opmtimizations using MetaGGA's in abinit. I'm starting with the lattice constants of graphite to work out problems with my input files. When I do, I find that the program crashes during the ini...

Hi Joseph, I Feel really stupid for this post now about the hybrids. The features web page is pretty clear about the hybrids "1. Available physical properties 1.A. Computation of the total energy of an assembly of nuclei and electrons placed in a repeated cell. 1.A.1. The computation can be don...

I thought I'd post this as solved. In the past, on our HPC, using the --with-mpi-prefix option hadn't worked (as recently as 7.0), and I had to specify the compilers as FC=mpif90 etc. Secondly, I still couldn't get the FFT=FFTW3 to make (error in 98 main) using gcc, but using the intel comilers and ...

Hi Joe and Mauro, I'm also very interested in this topic. In particular, it'd be great to be able to optimize structures using the hybrid functionals. I don't know if this helps, Mauro, but the program also crashes if you try HSE06 (ixc=-428). Oddly, this doesn't happen for all hybrids (MN12-SX and ...

I wanted to bump this up a bit, and ask in the friendliest of manners (since I'm neither developing nor paying for the code, being polite is the only thing I've got) if moving the vdW-DF1/2 functionals into the debugging stage with the new release means that they can be used, but need testing agains...

Hi Everyone, I'm having an issue updating to the newest version of abinit. My HPC system upgraded their software, and I so I had to recompile anyways. I'm getting the following error during MAKE: ../../../abinit-7.2.1/src/66_paw/m_paw_dmft.F90:587.132: ft%mbandc,nspinor,dtset%natom,(2*paw_dmft%maxlp...

Hi, I was wondering if it was possible to artificially change the real part of the dielectric constant in a BSE style calculation. For example, I'd like to look at the effect of the effect of a background dielectric on the absorption spectrum of a carbon nanotube encased in a high-k dielectric shell...

I've completed self consistent GW calculations on the material I'm working on, and then I went to go back to create MLWF's using the WFK, KSS, & QPS files. When I did, I got the following error listkk : Bug - The minimum square of dk has negative norm: dksqmn= -1.000000000E0 Action : Contact abi...

I have a question about calculating the self energy with either the screening (getscr) or the susceptibility (getsuscep). It seems like these two should be contain the same information, and that doing a sigma calculation with either should be identical. However, in the test files, test t83.in, does ...

Dear Community, Is there a way to turn off printing the susceptibility (SUS) file during a gwcalctyp 22 calculation? It seems like to do the recursion, you only need to update or carry over the SCR & QPS files. The SUS files seems like they are just taking up space, and in my calculation, it's t...

Thanks so much Matteo. I don't think I would have ever figured that out without your help & clarification.

Ok, so I ran the same input file, but with inclvkb=2 as you suggested. This used way less memory per node. Below is a graph of the memory usage. I read the documentation for inclvkb, but only 0 & 1 have any documentation, inclvkb=2 is mentioned, but I have no idea from the input variable help ho...

I'll do that asap. Unfortunately, all nodes are down & reserved for maintenance, so I'll do it as soon as they come back up and the queue clears (Probably thurs or friday).

I want to make my nanotube infinite in length, but it is unclear how this is done in the context of a supercell. any input would be much appreciated. Joe, I think I can help clarify. Abinit does planewave based DFT, using periodic boundary conditions. This means that even if you do a calculation at...

I'm trying to do a Convergence on the energy cutoff for wavefunctions during a screening calculation. I've attached a successful input file below. My question is about the memory usage of Abinit during a screening calculation. I'm running these calculations on the Quest machine at Northwestern, whic...