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alichahineundefined

alichahine

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  • problem with COOP calculation
    alichahineundefined alichahine

    FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS
    DENSITY MATRIX AT SCF CYCLE ( 6+1)

    INSULATING STATE
    TOP OF VALENCE BANDS - BAND 239; K 13; EIG -1.8435544E-01 AU
    TOP OF VALENCE BANDS - BAND 239; K 1; EIG -2.0272751E-01 AU
    BOTTOM OF VIRTUAL BANDS - BAND 240; K 10; EIG -1.3250874E-01 AU
    INDIRECT ENERGY BAND GAP: 1.4108 eV
    BOTTOM OF VIRTUAL BANDS - BAND 240; K 1; EIG -1.2014672E-01 AU

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION

    CORE DENSITY MATRIX CALCULATION
    TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 690.22 TCPU 687.88
    ERROR **** DOSS **** FORMAT ERROR IN INPUT DECK
    TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 690.52 TCPU 688.28
    ERROR **** DOSS **** FORMAT ERROR IN INPUT DECK


  • problem with COOP calculation
    alichahineundefined alichahine

    Hello i am trying to perform COOP calculation for a system of molecular crystals. I have the .f9 file ready with the following .d3 file :
    NEWK
    3 3
    1 0
    COOP
    1 200 239 240 1 12 0
    END

    and the output always gives a DOSS error and says that there is an error in the input deck

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