NEWK / XFAC
-
Hello!
I am getting previously unseen error when doing NEWK. Two other similar solid solutions worked well with the same inputs.
NEWK
0 0
1 0
XFAC
-8
1
DW
0 0
END
XRDSPEC
8
1.5406
1
END*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4)
1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0)
5-C( 2 1 0) 6-R( 2 2 0) 7-C( 0 0 1) 8-C( 1 0 1)
9-C( 2 0 1) 10-C( 1 1 1) 11-C( 2 1 1) 12-C( 2 2 1)
13-R( 0 0 2) 14-C( 1 0 2) 15-R( 2 0 2) 16-C( 1 1 2)
17-C( 2 1 2) 18-R( 2 2 2)
ERROR **** KLGCLS **** OPERATION LOST IN LITTLE GROUP K = 1CrTaO4_SG136_SIC5_FREQ.d3
CrTaO4_SG136_SIC5_FREQ.f9
CrTaO4_SG136_SIC5_FREQ.outp
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