[QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

[Julien Barbaud]

Dear users,

 

I am running into a new problem while trying to perform a calculation on a
2D slab consisting of 4 unit cells in the z-direction with an additional
molecule on top of an under-coordinated surface atom.

When I try to run the code (in serial mode just for checking), I get this
message: 

2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!

2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!

(repeated twice as shown here)

 

I tried to search, but could not find any documentation on this error.

 

I thought that this might be due to a vacuum slab too small, but the
dimension should be ok according to previous calculations on similar
systems, and increasing the c lattice to very large values constant does not
solve the problem.

I made sure that the slab+molecule were centered around 0 in the z-direction
as I have been told on this list that this was important for the 2D code not
to cutoff some real coulombian interactions. This did not solve the problem.
I also tried to wrap all atoms in the cell, but this did not change anything
(plus it necessarily meant that the system was not centered around 0
anymore). 

 

I do not understand this error message. What does "not in x-y plane" mean
for this 2D code? What confuses me is that I have been doing several very
similar calculations, and I never had this problem before. Any suggestion ?

 

I will join my input file

 

Thanks for reading,

Julien

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