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Problem with COs: Crystalline Orbitals

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  • yuliyaglushkovaundefined Offline
    yuliyaglushkovaundefined Offline
    yuliyaglushkova
    wrote on last edited by
    #1

    Hello, i I tried to calculate the molecular orbitals: "Crystalline Orbitals (COs) - Canonical Orbitals". I have the fort.9 file ready with the following .d3 file :
    NEWK
    8 8
    1 0
    ORBITALS
    Pd_Cu_Act
    1
    0
    END
    END
    After some time, in outfile an error appears:
    ERROR **** F90MAIN3 **** KEYWORD ORBITALS NOT ALLOWED
    Could you help which problem is this?

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    • denkosundefined Offline
      denkosundefined Offline
      denkos
      wrote on last edited by
      #2

      Don't forget END command after NEWK
      Try this:
      NEWK
      8 8
      1 0
      END
      ORBITALS
      Pd_Cu_Act
      1 0
      END
      END

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      3
      • yuliyaglushkovaundefined Offline
        yuliyaglushkovaundefined Offline
        yuliyaglushkova
        wrote on last edited by
        #3

        Thank you!

        1 Reply Last reply
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