[QE-developers] Possible bug in Berry phase/finite electric field routine

[Lorenzo Bastonero]

Dear QE Developers,

While using the electric enthalpy functional  (QE v7.1 + small typo fix of ~2 months ago) of a supercell with a single k point (1 1 1 0 0 0; automatic - Gamma trick not implemented for a general cell), the routine crashes while computing the third direction of the electronic polarisation. 

There is not much about how to solve this error, and from what I understood it appears when specifying wrong `nppstr` and k points, along with the `gdir` input.

Since I am using the cartesian coordinates implementation (i.e. automatic grid) + only 1 k point, it is rather unrealistic something is wrong in the input file. Moreover, as written above, the polarisation components along “x” and “y” are computed correctly. 

Please, find attached a tarball with I/O. The electric field SCF with E=(0,0,0) was restarted from a previous ground-state SCF.

Thanks a lot in advance to any suggestion.

Kind regards,
Lorenzo


********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

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