This page describes how to translate an OPTIM odata file into the pele Parameter tree. If a keyword is not mentioned, then it is either not relevant, or I just haven’t gotten to it yet.
The documentation for OPTIM keywords can be found here, http://www-wales.ch.cam.ac.uk/OPTIM.doc/node4.html
Generally shortened names are used for the Parameter tree, e.g. lowestEigenvectorQuenchParams instead of params.double_ended_connect.local_connect_params.tsSearchParams.lowestEigenvectorQuenchParams. See here for a full description of the Parameter tree.
NEWCONNECT NConMax NTriesMax ImageDensity IterDensity ImageMax ImageIncr RMStol:
double_ended_connect.niter = NConnMax
(local_connect.NEBattempts = NTriesMax not passable)
NEBparams.image_density = ImageDensity
NEBparams.iter_density = IterDensity
NEBparams.max_images = ImageMax
(ImageIncr not implemented)
NEBparams.NEBquenchParams.tol = RMStol
NEBK nebk:
NEBparams.k = nebk
MAXERISE x1 x2:
(x1 is for normal quenches)
pushoff_params.quenchParams.maxErise = x1 (maybe other places also?)
lowestEigenvectorQuenchParams.maxErise = x2
BFGSTS nevs ncgmax1 ncgmax2 ceig nevl:
lowestEigenvectorQuenchParams.nsteps = nevs
tsSearchParams.nsteps_tangent1 = ncgmax1
tsSearchParams.nsteps_tangent2 = ncgmax2
lowestEigenvectorQuenchParams.tol = ceig
(nevl not used)
BFGSMIN gmax:
(tolerance for standard quenches)
pushoff_params.quenchParams.tol = gmax (maybe other places also?)
MAXSTEP x1 x2:
(x1 is for eigenvector-following, but is it used for other things?)
(x2 ? not documented)
MAXMAX x:
tsSearchParams.max_uphill_step = x
BFGSCONV gmax:
tsSearchParams.tangentSpaceQuenchParams.tol = gmax (I think)
PUSHOFF x:
local_connect_params.pushoff_params.stepmin = x
STEPS n:
?
BFGSSTEPS n:
(number of steps for standard quenches)
local_connect_params.pushoff_params.nsteps = n
MAXBFGS x1 x2 x3 x4:
(max step length)
(x1 for normal quenches)
local_connect_params.pushoff_params.maxstep = x1 (maybe other places also?)
lowestEigenvectorQuenchParams.maxstep = x2
(x3 for putting structures in closest coincidence with ministd)
NEBparams.NEBquenchParams.maxstep = x4
UPDATES mupdate1 mupdate2 mupdate3 mupdate4:
(M for lbfgs)
(mupdate1 is for standard quenches)
pushoff_params.quenchParams.M = mupdate1 (maybe other places also?)
(??? mupdate2 is currently ignored by mind)
lowestEigenvectorQuenchParams.M = mupdate3
NEBparams.NEBquenchParams.M = mupdate4
CHECKCHIRALITY:
(not implemented, but should be)
RANROT n:
(niter in the stochastic minpermdist routine. not in parameter tree yet)