[QE-users] Discrepancy between QE and VASP when including Efield in slab system

[Kazume NISHIDATE]

It seems me that the 2d-sheet is placed in the yz-plane.

---  your system:
ATOMIC_POSITIONS {alat}
  Mo       0.000000000   0.000000000   0.000000000  
  S        0.500000000   0.288675135  -0.492491069
  S        0.500000000   0.288675135   0.492515463
  Mo       0.500000000   0.288675135   1.969804069
  S       -0.000000000  -0.000000000   1.477442788
  S       -0.000000000  -0.000000000   2.462449934
 
K_POINTS {automatic}
  13 13 1 0 0 0
-----

So the K_POINTS should be '1 13 13 0 0 0'.
 
Also you should check the direction of the e-field.  Your
setting is 'edir=3' (z-direction), therefore the field is 
applied perpendicular to the sheet.



best regards
kazume NISHIDATE
敬具　西館数芽

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com