ABINIT Discussion Forums

All my beloved! I am trying to run the AIMD implemented in Abinit according to the tutorials. but when i use the diag_moldyn.py to generate the data on pressure, energy, stress and temperature etc, a message like " $ python diag_moldyn.py tmoldyn_01.out Vous n'avez pas de fichier netcdf pour di...

Dear Igor

Thank you so much for kind reply,i'm checking the symmetries for the anti-ferromagnetism, maybe i make some mistakes. anyway, thanks again!

Dear All right now, i confront a problem to do the structure optimization for a antiferromagnetic system, austenite. at first, i write a input file according to the tutorial, and an error message comes, it was said that extra input variable should be specified, such as symafm should be -1. however, ...

Hi matthieu

i'm facing a sphereboundary bug when i calculate the energy barrier of diffusion. i read your posts, are you sure the bug can be fixed by changing compiler?

Dear all: i set up a FCC structure with 4 atoms, one of them is Cu, and rest three are Ni. i used this structure to represent ordered 25at.%Cu_75at.%Ni alloy. generally speaking, it is ferromagnetic, but after geometric optimization, the output magnetisation is so small as Magnetisation (Bohr magnet...

Dear all i encounter a problem when i calculate the work function of hcp Ti. as expected, the potential in the vacuum slab should be smooth, but my results have flucuations for the surfaces of (001) and (100). the potential is only smooth in the vacuum slab for the surface (110). i don't know where ...

Dear all i have problem to calculate the elastic constant of Barium. according to the attached input files, the calculation can be done successfully, but when i use anaddb to calculate the elastic constant, there no results were generated by anaddb, i have no idea what's the problem, any suggestions...

Hi, Jonathan, thank you so much for your replying. i have solved the problem. as i said i was new on ABINIT, there are some minor mistakes in input files that i have not noticed, thus the second part of my input file cann't be calculated. now the problem is solved after checking the input file care...

hello, i am a new about ABINIT, is there anyone who can kindly help me solve the problem about the input file for the bandstructure calculation of metal Be. at first, the structure was optimized, and then bandstructure was calculated based on the optimized structure. according to this consideration,...