ABINIT Discussion Forums

Dear authors of the package!
Please indicate on what basis (algorithm) the grid of the coordinates for tabulating the potential and the wave function (real and imaginary parts) is formed.
To obtain the potential I used the choice "4,6,8", for the wave function I used the choice "4,5,7,8". In all cases, the machine reports the results, where the coordinates are situated in a chaotic way.
Sincerely Yours
Orest Malyk

As shown in attachment, the first coordinate index 'x' changes most slowly. It is clear, however, the second 'y' and third 'z' coordinate indices vary synchronously at the beginning, and then by the uncertain sequence. As a result, we have no an ordered set of indices x, y, z, necessary for further work with the _POT and _WFK files.
Best regards, Orest Malyk.