====== Summary ====== This page is destined to be a memo, to list ongoing work or propositions to improve the naming and default values for abinit input variables and other variables or other namings in documentation ... ===== General philosophy ===== We should move towards more useful defaults, and cull some which are counter productive or too specific ===== Propositions ===== default for ionmov should now be 22 (XGonze will do it) default for ntime should be 20 default for shiftq should be 0 0 0 (Mverstraete will do it) default for shiftk should be automatically set depending on space group. (XGonze will do it) nnsclo should be switched to 1 if MD/RELAX beyond the first step (MTorrent will do it) [temporary] Use useria to decrease the number of times the SCF cycle must be converged from 2 to 1. (MTorrent will do it) Only for MD. boxcutmin: Document usage for DFPT code. Make it clear that 2 is only needed to prepare DFPT calculations (check to be done by HMiranda) Check the value of ngfft in hdr% when starting the DFPT code. Meta-variable to define behaviour if unexpected values or weird configurations are detected by the code e.g. chkprim, nkpt % nprocs != 0 symsigma defaults to 1. Except for SC-GW default for accuracy should be 4 introduce new input variable "expertise", to trigger default values for the "chk" variables ... ==== To be clarified === (From ALherbier 20180614 - observed during the beautification ...) cpuh, cpum, cpus => should'nt we use INPUT_ONLY and NO_MULTI both for all three variables? diecut/diegap => should we incorporate only relevant if iprcel >=21 as in dielam? kptbounds => personal remark : a big part of the description should be moved in another place of the website (kind of tutorial somehow). occ => not sure if the dimension given in the description is correct (as it does not seem to correspond to the text). postoldff => should we give the units (I suppose in hartree/Bohr) in the text description? Should we remove the "specified" word in the following case ? *The use of this variable forbids the use of: specified(ngqpt) ratsph => the description text contains this "(in version 4.2, this procedure is NOT implemented, unfortunately)". Should it be removed? scphon_supercell => "TO BE IMPROVED: should contain a tutorial on how to do self-consistent phonon calculations, David Waroquiers 090831" What should I do with this sentence ? slabzbeg/slabzend => should be a scalar according to what I understood but the default value is an array =[0.0, 0.0] ? so_psp => Is usepaw==0 still a condition? Or can we now use spin-orbit with paw in recent Abinit version? spinat => In the description text, I found "In case of non-collinear magnetism (nsppol=1, nspinor=1, nspden=4)". Shouldn't it be nspinor=2? symafm => In the description text, I found "non-collinear magnetism ([[nsppol]]=1, [[nspinor]]=1, [[nspden]]=4)". Shouldn't it be nspinor=2? timopt => "If 4 --> close to [[timopt]]=1, except that the different parts of the lobpcg routine are timed in detail. A different splitting of lobpcg than for [[timopt]]=-3 is provided." Should'nt it be [[timopt]]=3 at the end of this sentence ? tl_nprccg => "TO BE IMPROVED: all tl_* and wvl_* variables should contain a link to a tutorial, David Waroquiers 090831." What should I do with this sentence? wvl_hgrid => Not in the list of gstate ! should'nt it be the case ? (as for other wvl_* variables)