! Put the input parameters from the templates here and rename file to "species.input" !------------------------------------------------------------------------------! ! Documentation of input parameters ! input species; if empty all elements of species.dat file will be generated !inspecies ! 'Si' ! core-valence cut-off energy (Hartree); default is -3.5d0 !ecvcut ! -3.5d0 ! semi-core cut-off energy (Hartree); default is -0.35d0 !esccut ! -0.35d0 ! string for description of method, written to the species files !apwdescr ! 'APW testing basis set' ! string contained in filename appended after the species symbol string !suffix ! '_SLAPW4-test' ! APW-block ! dm ........ matching order ! ve ........ if .true., the lin. energy is allowed to vary during the ! SCF cycle, i.e. it is searched for an optimal value - if this ! value is not found the default value is used !apw ! 2 : apword ! 0 .false. : dm, ve ! 1 .false. ! apwx-block ! This is the APW block for the exceptions !apwx ! 2 : apword ! 0 .true. : dm, ve ! 1 .true ! .true. if local orbitals (small lo, i.e. non-semicore states) are to be ! included !locorb ! .true. ! .true. if semi-core states are to be included as local orbitals (captial LO) !locorbsc ! .true. ! .true. if linearization energies for physical meaningful l-values are allowed ! to be searched during the SCF cycle for local orbitals (lo) !searchlocorb ! .true. ! .true. if also the first linearization energy (E_l) is to be searched for ! u and u_dot. in any case the linearization energy (E_lo) is searched !fullsearchlocorbsc ! .false. ! energy convergence tolerance for Dirac equation solver !epsedirac ! 1.d-10 ! potential convergence tolerance for SCF of atom !epspot ! 1.d-7 !------------------------------------------------------------------------------! ! Parameter sets for default cutoffs for atomistic calculation. ! parameterset corresponding to some of the shipped species-files !epsedirac ! 1.d-10 !epspot ! 1.d-7 ! parameterset corresponding to original source code of species program - ! this is the default setting !epsedirac ! 1.d-11 !epspot ! 1.d-6