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Aleksand75

Aleksand75

@Aleksand75
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  • Some a problem with the EOS calculation
    Aleksand75 Aleksand75
    Equation-of-State and Pressure

    Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.


  • Some a problem with the EOS calculation
    Aleksand75 Aleksand75
    Equation-of-State and Pressure

    Dear Giacomo,
    Thank you for your quick reply. I am attaching the output file:
    file.out


  • Some a problem with the EOS calculation
    Aleksand75 Aleksand75
    Equation-of-State and Pressure

    Hello, I'm trying to calculate the bulk modulus of elasticity for a solid. I'm entering the following part of text in a *d.12 file:
    ...
    EOS
    RANGE
    0.99 1.01 3
    PRANGE
    0 10 5
    END
    ....
    DFT
    PBE
    END
    TOLINTEG
    7 7 7 7 14
    TOLDEE
    9
    MAXCYCLE
    200
    SHRINK
    6 6
    FMIXING
    70
    PPAN

    The calculation results return an error:
    " ERROR **** SCF **** SG_IRR ALLOCATION ERROR: ALREADY ALLOCATED"

    Could you tell me what's wrong and what to do?
    Thank you.

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