ABINIT Discussion Forums

I found that "optstress 1" is giving me this error. I switched on stress calculation to first see how the vacancy relax without positron (normal structural relaxation run). Once I put it off with "optstress 0", positron optimisation steps are going through. But testing with smaller supercell as give...

Dear all, I have been doing positron calculations in vacancies in various systems. My recent system FeB gave lot of trouble in optimizing and completing runs. system is 95 atom FeB supercell with B vacancy. Run supposed to self consistently relax the structure taking into account positron induced fo...

Thank you Eric.
Sure I will check convergence.
regards'
-rajaraman

Here is the successful install of abinit-8.8.4 under Windows 10 Ubuntu linux install go to Programs & features > turn windows features on or off activate the "windows subsytem for linux" from microsoft store install ubuntu 18.04 app ubuntu bash window allows all command line operations...

Dear Nawzad,
calculate total energy as a function of pressure for both cubic and orthorhombic structures.
there will be crossover at some pressure (you said experimental one is 0.4GPa).
You have to use the bandgaps corrosponding to minimum energy structure at each pressure.
regards
-rajaraman

Found that the spin tutorial potential file (26fe.pspnc) had 8 valance electrons, while PAW treats 16 valance electrons. generated new paw potential with 8 valance electrons (4s2-3d6) (see attached file). This one atleast started working for spin polarisation, though the magnetisation value is still...

I was testing spin polarised tutorials as I need to work with Fe based systems. while the abinit provided normconserving PSP is working exactly as given in tutorial, paw potential does not give spin polarisation. Am I missing additional settings? here is the "occ" info from outputs. PSPNC ...