[Wien] Reg: Error in irrep step in FM case

Peram sreenivasa reddy peramsreenivas at gmail.com
Mon Oct 14 14:30:58 CEST 2019


Dear Wien2k,

Recently i am facing an error while running x irrep -up and x irrep -dn
commands.
The error is "rotkv: cannot find (k+K)inv(Ri)"

The SCF is completed quite well. But facing problem to get the band
structure.

The upirrep.def file is showing as below

5, 'FM.irrepup',      'unknown','formatted',0
6, 'FM.outputirup',    'unknown','formatted',0
9, './FM.vectordn',      'unknown',    'unformatted',9000
10,'./FM.vectorup',      'old',    'unformatted',9000
20,'FM.struct',          'old',    'formatted',0


Please give any suggestions to rectify the problem.

Thanking you.

P. V. Sreenivasa Reddy,
NCKU, Taiwan.
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