[QE-users] Applying assume_isolated="2D" to modified anatase surface

[Léon Luntadila Lufungula]

Hi Pietro,

Thank you for the quick answer! As I understood it I switched the 1st and 3rd column of the CELL_PARAMETERS array so that the surface is in the XY plane and not the ZY plane and now the code does not give the “Error in routine vloc_of_g (1):” error, however, the “2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!” error remains… I guess this might indeed be due to the non-orthogonal cell, but I was wondering if it is possible to adjust the cell in any way so that it is orthogonal without fundamentally changing the system properties? This might be a very stupid question but I’m still a little bit new in doing calculations on solid state systems, so I don’t know what is and what isn’t possible in such a case. My instinct says it might not be physically possible to create an orthogonal cell which maintains the symmetry of the surface, but if it could be possible this would be very useful for me as I also have had other problems which would have been resolved if my cell was orthogonal…

Kind regards,
Léon Luntadila Lufungula
PhD student
University of Antwerp

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