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Pseudopotentials for Iron

  1. LDA MT

    Usage: LMAX=D LOC=S ECUT=70 Ry

    References: [22]
    Author: Ballone 

  2. BP MT NLCC

    Usage: NLCC LMAX=D LOC=S ECUT=70 Ry

    References: [22]
    Author: Ballone-Rovira 

  3. PBE MT NLCC

    Usage: NLCC LMAX=D LOC=S ECUT=70 Ry 

    References: [39]
    Author: Boero-Rovira 

  4. BLYP MT NLCC

    Usage: NLCC LMAX=D LOC=S SKIP=P ECUT=80 Ry

    References: [23]
    Author: Massobrio 

  5. HCTH MT NLCC

    Usage: NLCC LMAX=D LOC=S SKIP=P ECUT=80 Ry

    Author: Boero-Rovira 

  6. BP GO

    Usage: LMAX=D LOC=S ECUT=80 Ry

    Author: Rousseau 

  7. PBE GO

    Usage: LMAX=D LOC=S ECUT=80 Ry

    Author: Ikeda 

  8. BLYP GO

    Usage: LMAX=D LOC=S ECUT=80 Ry

    References: [54]
    Author: Krack 

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