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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


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)

beauty/variables.txt · Last modified: 2018/06/20 22:11 by Xavier Gonze