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  • Partial DOS of CO on Ni 111 surface
    TRUE. LVHAR = .TRUE. # LVTOT = .TRUE. For the calculation of the DOS we use a tetrahedron method with Blöchl corrections (ISMEAR=-5). By setting LVHAR=.TRUE...
    3 KB (566 words) - 14:16, 14 November 2019
  • Ni 111 surface high precision
    0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE. Run a single point calculation for the Ni(111)...
    3 KB (524 words) - 13:55, 14 November 2019
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