Compulsory input variables:
... crit@aim [computation of CRITical points]
... denout@aim [electronic DENsity OUTput]
... dltyp@aim [Density or Laplacian TYP output]
... follow@aim [FOLLOW the gradient path]
... gpsurf@aim [GraPhic output for the bader SURFace]
... irho@aim [Integration of the charge density RHO]
... ivol@aim [Integration of the VOLume]
... lapout@aim [electronic density LAPlacian OUTput]
... rsurf@aim [computation of the Radius bader SURFace]
... surf@aim [computation of the bader SURFace]
Basic input variables:
... atom@aim [index of ATOM]
... nphi@aim [Number of PHI angle]
... ntheta@aim [Number of THETA angles]
... phimax@aim [PHI MAXimal angle]
... thetamax@aim [THETA MAXimal angle]
Useful input variables:
... dpclim@aim [DPCLIM]
... lgrad2@aim [Low GRADient criterion 2]
... lgrad@aim [Low GRADient criterion]
... lstep2@aim [Length of the planned search STEP 2]
... lstep@aim [Length of the planned search STEP]
... maxatd@aim [MAXimal ATomic Distance]
... maxcpd@aim [MAXimal CP Distance]
... vpts@aim [Vectors defining the PoinTS of the surface]
Input variables for experts:
... atrad@aim [bader ATomic RADius]
... coff1@aim [COeFFicient 1]
... coff2@aim [COeFFicient 2]
... foldep@aim [FOLlow DEParture]
... folstp@aim [FOLlow STeP]
... inpt@aim [numer of INtegration PoinTs]
... ngrid@aim [Number of GRID points]
... nsa@aim [Number of Supercell points in direction A]
... nsb@aim [Number of Supercell points in direction B]
... nsc@aim [Number of Supercell points in direction C]
... phimin@aim [PHI MINimal angle]
... radstp@aim [RADial STeP]
... ratmin@aim [Radius Atomic MINimal]
... rsurdir@aim [Radius SURface DIRection]
... scal@aim [SCALing of the cartesian coordinates]
... thetamin@aim [THETA MINimal angle]
Go to the top
tests/v4/Input: t30.in t31.in t32.in t33.in t34.in
tests/v6/Input: t18.in
t19.in
Go to the top