problem with default muffin-tin radii

• Category

  • fleur input
  • xml
  • inpgen
  • fleur_MPI

• OS/machine/compilers

  • Linux
  • JURECA
  • intel-para CMake HDF5 libxml2/.2.9.7 ELPA/2018.05.001-hybrid

• build

  • Git describe : MaX-R3-1062-g40cf503c
  • Git hash : 40cf503c

• fleur_MPI run fail with following error for the inp_H6Pb1C1I3N1 input file:

0**************juDFT-Error*****************
0Error message:Potential shift at maximum
0*****************************************

0**************juDFT-Error****************
Timer:tlmplm
Timer:eigen
Timer:generation of hamiltonian and diagonalization (total)
Timer:Iteration
0Error message:Potential shift at maximum
0*****************************************

• after changing the muffintin radii of Nitrogen, code proceeds to the scf calculation.

default calculation of muffin-tin radii for this class of materials is inadequate