ABINIT Discussion Forums

Dear all, I just wanted to signal some problems with DOS and projected DOS. I use the last version of abinit with mpi parallelization. * When performing a projected dos in parallel mode, the number of integrated bands is something equals to nband*nprocs. See the attached picture (Tot-DOS = prtdos 2;...

Dear Pr. Zwanziger, Thank you for having taking the time to work on my problem. First of all, I want to precise that I use a 10 electron GGA pseudopotential for Ni, so 10 bands per atom was fine, I increased this number without seeing improvement so I came back to that initial number. I am not reall...

Dear abiniters, I am encountering a little but quite annoying problem. I am performing a cell optimization within a HCP structure, that provides me relaxed cell parameters with a zeroed pressure (-1E-6 GPa). When I reuse these cell parameters and perform a static ground state calculation (just turn ...

Dear all, While using udtset in combination with ndtset, I am encountering a problem. When udtset >= 10 (more than two digits) the tsmear parameter that I use as an electronic temperature, is set to its default value 0.04 Ha. Thus: tsmear1? 3.173d-08 tsmear2? 9.503d-04 tsmear3? 3.173d-03 tsmear4? 9....

Thanks a lot, that is exactly what I wanted to know.

Dear all, I am using the last version of abinit (7.6.1) and the documentation is not available online, so I am still considering documentation of version 7.4. I want to use, the variable paral_kgb with negative values to evaluate optimal number of processors, which is very useful, however negative v...

Dear users, I am writing because I am facing efficiency problem. I can do massive parallel calculations, with a 2000 procs as a maximum and 6h/12h calculation times. Thus, I have to reach the highest efficiency as possible for my calculations. Here is an example of automatic distribution of processo...

Dear all, I think there is a little problem in the DOS files printed by Abinit. Maximum printed value is 9999.9999. Such high value should be fine for most of the electronic density of states, however it appeared to be a too low value when one considers semicore states. Here is a part of DOS file ob...

Hi Boris,

Hope you are going well.
Thank you for this useful information. I will follow your advice.

Best regards,
Emile

Dear abinitioners, I am currently doing molecular dynamic simulations in a parallel way. In order to distribute efficiently processors over the various possibilities (npkpt, npband etc..) I make a first run using the paral_kgb -nproc option. Then I consider only distributions with a weight equal to ...

Dear abiniters, I made phonon dispersion curves increasing K-points and Q-points as discussed with Simon. I got the expected phonon dispersion curve with a K-point grid of 16x16x16 and a Q-point grid of 4x4x4 (figure 1). When I increased the number of K-points to 20x20x20, I got an almost similar cu...

Dear Simon, Thank you for your quick answer. Since results look good with the first pseudopotential I though that such k-points grids should be fine. It is also much more time consuming, thus this is the only point I did not really test yet. Well, I used such dense k-points grid for GS calculation b...

Dear all, From a long time now, I am trying to get nice phonon dispersion curves for simple metals in the simple FCC structure (primitive cell, rhomboedral structure). Using the tutorial provided on the abinit website, and using the provided Al pseudopotential (13al.981214.fhi), I can obtain the wan...

Hello, More informations. Al being a metal, dataset 2 and 3 are not required. If I remove them, then response function calculations work correctly without any bugs. So for Al (metal): -abinit 6.12.3 RF calculations work with or without dataset 2&3. -abinit 7.0.3, RF calculations work only withou...

Dear abiniters As Yurtesen , I am also encountering a problem with abinit 7.0.3. I make a response function calculation according to the tutorial and it systematically failed at DATASET 3. Al GGA PAW atomic data were used in the first time. Then I came back to the use Al LDA PAW atomic data and I ma...