############################################## # uspp2paw.dat # # Adjustable parameters for converting an US # # pseudpotential into a PAW atomic dataset # ############################################## #Data for Real Space Optimization (RSO) #ECUT_RSO= 10. #WERROR_RSO= 0.0005 #GAMMAFACT_RSO= 2. #For experienced users: #SHAPETYPE= 2 #SHAPENUM= 0 #RCOMPFACT= 1. #USE_XC_NHAT= 0 #For developpers only: #OPT_TCORE=1 #OPT_DESCR= 1 #OPT_ORTHO= 0 #OPT_SCALEPHI= 2 #OPT_DESCR= 1 #VBARE= 1 ################################################################################## # Comments on keywords: # --------------------- # *For all users: # ECUT_RSO= real_number : Cut-off energy for Real Space Optimization (default=none) # GAMMAFACT_RSO= real_number : Gamma/Gmax factor for Real Space optimization (default=2) # WERROR_RSO= real_number : Max. error for Real Space Optimization (default=5.e-4) # # *For advanced users: # SHAPETYPE= 0,1 or 2 : Flag controlling the type of shape function for compensation charge cut-off: # 0: shape function is deduced from hat density computed in uspp. # 1: shape function is g(r)=N.r^l*[sin(pi.r/(pi.r/rc)]**2 # 2: shape function is g(r)=(a.j0(q1.x)+b.j0(q2.x)) with g(rc)=0 # (default=2) # SHAPENUM= 0 or 1 : Flag controlling the writing of shape function in # a numerical format (and not analytical) (default=0 if SHAPETYPE>0, otherwise 1) # RCOMPFACT= real_number : Factor to be applied on PAW radius to get compensation charge # radius : r_comp=RCOMFACT*r_paw (default=1.) # USE_XC_NHAT : Flag controlling the use of compensation charge density in eXchange-Correlation # terms (Kresse's formulation) or not (Blochl's formulation) # USE_XC_NHAT=0 (Blochl) is the recommended value for Abinit v6.1.0+. # USE_XC_NHAT=1 (Kresse) is mandatory for a use with an older version of Abinit. # (default=0) # # *For developpers: # OPT_TCORE= 0 or 1 : Flag controlling the way the core density is pseudized: # 0: use native USPP "soft pseudization" # 1: use a simple polynomial pseudization: # ncore_tild(r)=a2.r^2+a4.r^4+a6.r^6 # (useful to compare with AtomPAW atomic data generator). # (default=0) # OPT_ORTHO= 0 or 1 : Flag controlling the orthogonalization of projectors # during uspp computation: # 0: projectors are orthogonal but not optimized with "kinetic energy" # 1: projectors are optimized with "kinetic energy" # 2: experimental value (see pawsubs.f) # (default=0) # OPT_SCALEPHI= 0, 1 or 2 : Flag controlling the "rescaling" of partial waves and projectors: # 0: no rescaling # 1: projectors and partial waves are rescaled in order to get # .(bound states) partial waves equal to atomic wave functions, # .(unbound state) partial waves normalized in PAW sphere. # 2: projectors and partial waves are rescaled in order to get # .(bound states) partial waves equal to atomic wave functions, # .(unbound state) partial waves equal to 1 at PAW sphere boundary. # (default=2) # OPT_DESCR= 0 or 1 : Flag controlling the way the pseudopotential is descreened: # 0: descreened pot. is get from uspp # 1: descreened pot. is recomputed in uspp2abinit # (default=0 if SHAPETYPE=0; =1 if SHAPETYPE>0) # VBARE= 0 or 1 : Flag controlling the use of a V_bare local potential or not # Be careful: VBARE=0 is only for testing (debugging) purposes. # (default=1) ##################################################################################