[gpaw-users] The dipole-layer correction with plane wave mode

[Chang Liu]

Hi,


With GPAW 1.3.0, it seems that if I set slab.pbc = (1,1,1) for a slab with a 7 Å vacuum on both sides, when I try to use the dipole correction poissonsolver={'dipolelayer': 'xy'} with mode=PW(500), the program returns an error


File "/hpc2n/eb/software/MPI/GCC/6.4.0-2.28/OpenMPI/2.1.1/GPAW/1.3.0-Python-2.7.14/lib/python2.7/site-packages/gpaw/dipole_correction.py", line 54, in check_direction

ValueError: System must be non-periodic perpendicular to dipole-layer.


However, it works without problem with GPAW 0.11.0. Besides, on https://wiki.fysik.dtu.dk/gpaw/tutorials/dipole_correction/dipole.html it is stated that "In PW-mode, the potential must be periodic and in that case".


Is it a bug or intended change? Thanks.


Best wishes,
Chang Liu
----------------------------------------------------------
                        Chang Liu
                       PhD student
Fysikum, Albanova, Stockholm University
       S-106 91 Stockholm, Sweden
                 +46 767159891
    http://xsolasgroup.fysik.su.se/
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