In addition to Chris' OTFG document, some more description of the OTF string 2|3.1|4.0|2.2|2|3|5|50U3.4:60U3.1:51:52U3.1{6s1.45,5d0.05}(qc=3)[] Quantities in <> are descriptions not literals. All chars outside <> are literal ||||||| :...{}(flags)[] Local cpt : 0,1,2 for s,p,d r_c(loc) : pseudisation radius for local component (atomic units) r_c(nl) : pseudisation radius for nonlocal components (atomic units) (can be overridden as part of projector description) rinner/rcore : Pseudisation radius for augmentation functions and pseudo-core charge COARSE/MEDIUM/FINE : Recommended cutoff energies in atomic units (Hartree) projn : Descriptions of projectors to include, separated by semicolons. Syntax of a projector is in it's briefest form where digits and denote the atomic quantum numbers eg 30 for 3s In fact this is equivalent to the expanded form "UU" where the projector flags "UU" mean include two ultrasoft beta projectors for this channel. The full form is [[]][+/-][@] where anything in brackets [] is optional (here only). can be U - a single ultrasoft projector UU - Two ultrasoft projectors N - a single norm-conserving projector L - use this projector as the local component G - an ultrasoft GIPAW Gamma projector H - an norm-conserving GIPAW Gamma projector P - Dummy: do not make a projector. LG - Make Gammas for local channel (not done by default) - the projector specific pseudisation radius. - the reference energy for the projector. A floating-point value beginning with an explicit '=', '+' or '-' in Hartree. '=E' means absolute energy, '+/-E' is relative to AE eigenvalue. - Add this value to the projector, it shift it in energy. config : Reference configuration used to generate pseudopotential specified in obvious way, eg {3s1,3d0.5}. It is not necessary to explicitly mention all core states - CASTEP figures this out. flags : Options controlling the type of pseudisation applied and parameters. Syntax (flag1,flag2, ) allows multiple, comma separated flags qc= The optmisation parameter - KE for q < qc is minimised in optimised projector scheme. Can also write (qc=3,qc1=3.5) to specify angular momentum channel-specific value of qc. tm Troullier-Martins pseudosation scheme pn polynomial fit pb bessel fit es "extra soft" scheme esr=val extra-soft with explicit specification of r_c nonlcc Do not generate of unscreen with a pseudo-core charge. schro Use non-relativistic schroedinger equation for AE calculation (default is scalar relativistic eqn) aug Explicitly turn on augmentation charges scpsp Generate a self-consistent pseudopotential test config : Specify a non-default test configuration eg, [4s1.5,3d0.5].