optical properties

structure determination,...

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hameed1987
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Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

optical properties

Post by hameed1987 » Sat May 30, 2020 7:15 am

Sirs
in (Computing the momentum matrix elements) of optical properties I have below error and the input file is attached with this post
--- !BUG
src_file: sphereboundary.F90
src_line: 252
mpi_rank: 28
message: |
About to overwrite gbound array (FFT mesh too small)
iloop, igb, mgb = 2 155 154
istwfk, mgfft, npw = 1 75 26517
minval(kg_k) = -18 -18 -18
maxval(kg_k) = 18 64 18

...
Please help me to overcome the error

Regards
Hameed
Attachments
toptic_1.in
(2.6 KiB) Downloaded 21 times
Dear All,


WR
Hameed

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