ABINIT Discussion Forums

Dear all, which is the best way (or the correct way) to run a TDDFT calculation in parallel with Abinit? It is not clear to me if such a TDDFT calculation can / has to be parallelized over the number of excitations (= n_occ_states * n_unocc_states), or rather on bands, kpoints, fft as e.g. in an SCF...

Dear all, I hope i am not overlapping with already existing posts/topics (in case, please readdress me...). In the Abinit list of variables I see a keyword named "prtspcur", defined as "If set to 1 or a larger value, provide output of the current density of different direction spins (...

Dear all, I have found convergence problems in geometry optimization runs with both Abinit7.6.2 and Abinit7.10.2, when running in parallel, for several different systems (isolated molecule; adsorbed molecules on a silicon slab with several different cells, molecule type, and adsorption configuration...

Dear all, is it possible in Abinit to fix dihedral angles, instead of fixing single atoms (iatfix etc.), in a structure optimization run? At the moment i'm still using version 7.0.5, but of course i can upgrade to a more recent version, if this functionality has appeared in the meantime. Note that m...

Hi, i noticed you have ntime = 0. ntime is the number of steps (i.e. iterations) of structural optimization or molecular dynamics you are performing, not to be mistaken with "nstep", which is the number of SCF or non-SCF steps for each struct. opt. or MD iteration. So it seems you are doin...

Hi, it seems the problem and its solution were quite trivial..... In my runs where the energy showed strange jumps, i had used a run2.in with restartxf -1, and xcart = the coords from the last step of run1. It seems that using restartxf -1 and initial coordinates in run2.in, i.e. the same coordinate...

Dear all, which is the correct way of using “restartxf” in order to continue a molecular dynamics (MD) simulation using several runs, each of them starting from the last step of the previous one? I'm using either ionmov 6 = Molecular dynamics using the Verlet algorithm, or ionmov 9 = Langevin MD, wi...

Dear all, I have found problems in SCF runs for “big” systems. My post is related to previous posts regarding “SCF crash when writing WFK” and similar ones, but is a bit more general, since in some cases I have a crash also with prtwf=0. These are the general conclusions I can draw from many tests, ...

Dear all, is there a way to choose the spatial mesh used by cut3d to represent/plot wavefunctions from abinit WFK files, in particular, to make it less thick? I'm using cut3d interactively, and this way i don't see any "variable/keyword" one can use to choose the spatial mesh. (i have only...

Dear all, is there a way to obtain a WFK file from a DEN file generated by a SCF abinit calculation which has crashed at convergence, after writing the DEN, but before being able to write a complete WFK? ...without having to restart the calculation from scratch, of course. This question is due to so...

...a correction to what i said in my previous post: indeed, after running cut3d on my DEN or WFK files (without errors), xcrysden *does* read the resulting files and visualize the wavefunctions. This might suggest these DEN and WFK files are not corrupted? In fact, these same DEN and WFK files are r...

Dear all, i'm finding an error when running “optics” calculations with Abinit. I'm following the general scheme shown in Abinit Tutorials, i.e. 1) first a run which performs an SCF calculation and writes (among others) a DEN and a WFK file 2) then a run doing a non SCF calc. with more bands, reading...

Hello all, I found a problem when running cut3d on WFK files, with the option “2” (construct Wannier-type Localized Orbitals). I tried with different WFK files, both “big” (several Gb) and “small” (few Mb) ones, on different machines and with different abinit versions (6.0.4, 6.2.2 and 6.4.1). In al...

Thanks Mathieu for your suggestion! I splitted the "optic" calculation (with abinit6.2.2) into 2 different runs (since i noticed that paral_kgb cannot be specified separately on different datasets): the first run corresponding to the first 3 datasets of the original "optic" tutor...

Hello, thanks Boris for your suggestion! I used the set of keywords you indicated paral_kgb 1 npkpt 1 npband n npfft 1 wfoptalg 14 nloalg 4 fftalg 401 fft_opt_lob 2 accesswff 1 but with version 6.2.2. of abinit, as suggested in the meantime by Matthieu answering my post on restartxf (http://forum.ab...

Hello, I found a problem which is quite similar to the one already discussed in http://forum.abinit.org/viewtopic.php?f=9&t=84&p=243&hilit=chaining#p243. However in my case the situation seems (at least to me?) a bit different, I made some further tests, and moreover it's not so clear to...

Hello, i'm trying to run “optic” calculations with Abinit5.8.4 in parallel, and I would like to parallelize only on bands (I have a single molecule in a big box, so i'm using 1 k-point). If I use the keywords: wfoptalg (=1) and nbdblock (=4 for instance), without setting paral_kgb, the calculation r...