Geometry optimization
Posted: Thu May 25, 2017 11:38 am
Hi
Please help me how to overcome this barrier
ITER STEP NUMBER 3
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
--- !ERROR
src_file: fxphas.F90
src_line: 188
mpi_rank: 0
message: |
The eigenvector with band 76 has zero norm.
This usually happens when the number of bands (nband) is comparable to the number of planewaves (mpw)
Action: Check the parameters of the calculation. If nband ~ mpw, then decrease nband or, alternatively, increase ecut
...
leave_new: decision taken to exit ...
Please help me how to overcome this barrier
ITER STEP NUMBER 3
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
--- !ERROR
src_file: fxphas.F90
src_line: 188
mpi_rank: 0
message: |
The eigenvector with band 76 has zero norm.
This usually happens when the number of bands (nband) is comparable to the number of planewaves (mpw)
Action: Check the parameters of the calculation. If nband ~ mpw, then decrease nband or, alternatively, increase ecut
...
leave_new: decision taken to exit ...