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NEWK / XFAC

Scheduled Pinned Locked Moved Electron Charge Density Analysis
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  • Alexanderundefined Offline
    Alexanderundefined Offline
    Alexander
    wrote last edited by
    #1

    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 = 1

    CrTaO4_SG136_SIC5_FREQ.d3
    CrTaO4_SG136_SIC5_FREQ.f9
    CrTaO4_SG136_SIC5_FREQ.outp

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