Dear Expert, Here I attached two input files for hexagonal boron nitride (hBN) *hBN1_relax.in* and *hBN2_relax.in*. For *hBN1_relax.in* I'm getting the following error "*Error in routine sym_rho_init_shell (4): lone vector*" (output file is also attached below *hBN1_relax.out*) but for *hBN2_relax.in* in which I just reduced the lattice parameter and got no error at all. I don't have any idea, can anybody please tell me why this is happening ? And without reducing (or changing) the lattice parameter then how one can get rid of this error ? Thanks in advance.
Regards, -- Manoar Hossain Research Scholar School of Physical Sciences NISER, Bhubaneswar INDIA
hBN1_relax.in
Description: Binary data
hBN2_relax.in
Description: Binary data
hBN1_relax.out
Description: Binary data
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