beauty:variables
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beauty:variables [2018/06/20 12:17] – [Propositions] Xavier Gonze | beauty:variables [2018/06/20 21:54] – [Propositions] Xavier Gonze | ||
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====== Summary ====== | ====== Summary ====== | ||
- | This page is destined to be a sandbox for ongoing work to improve the naming | + | This page is destined to be a memo, to list ongoing work or propositions |
+ | and other variables or other namings in documentation ... | ||
- | ====== Naming ====== | ||
- | General philosophy | ||
- | ==== Propositions ==== | ||
- | ====== | + | ===== General philosophy |
- | General philosophy: | + | |
We should move towards more useful defaults, and cull some which are counter productive or too specific | We should move towards more useful defaults, and cull some which are counter productive or too specific | ||
- | ==== Propositions ==== | + | ===== Propositions |
- | default for ionmov should now be 22 | + | default for ionmov should now be 22 (XGonze will do it) |
default for ntime should be 20 | default for ntime should be 20 | ||
- | default for shiftq should be 0 0 0 | + | default for shiftq should be 0 0 0 (Mverstraete will do it) |
default for shiftk should be | default for shiftk should be | ||
- | automatically set depending on space group. | + | automatically set depending on space group. |
- | nnsclo should be switched to 1 if MD/RELAX beyond the first step | + | 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. | + | [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. | Only for MD. | ||
- | boxcutmin: Document usage for DFPT code. Make it clear that 2 is only needed to prepare DFPT calculations. | + | boxcutmin: Document usage for DFPT code. Make it clear that 2 is only needed to prepare DFPT calculations |
Check the value of ngfft in hdr% when starting the DFPT code. | Check the value of ngfft in hdr% when starting the DFPT code. | ||
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symsigma defaults to 1. Except for SC-GW | symsigma defaults to 1. Except for SC-GW | ||
+ | |||
+ | default for accuracy should be 4 | ||
+ | |||
+ | introduce new input variable " | ||
+ | |||
+ | ==== To be clarified === | ||
+ | |||
+ | (From ALherbier 20180614 - observed during the beautification ...) | ||
+ | |||
+ | cpuh, cpum, cpus => should' | ||
+ | |||
+ | diecut => Check if the modif is correct in diecut : originally found => (1/2)[(2 Pi)*(Gmax)] | ||
+ | |||
+ | diecut/ | ||
+ | |||
+ | kptbounds => personal remark : a big part of the describtion 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/ | ||
+ | |||
+ | Should we remove the " | ||
+ | |||
+ | ratsph => the description text contains this "(in version 4.2, this procedure is NOT implemented, | ||
+ | |||
+ | scphon_supercell => "TO BE IMPROVED: should contain a tutorial on how to do self-consistent phonon calculations, | ||
+ | |||
+ | slabzbeg/ | ||
+ | |||
+ | 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)" | ||
+ | |||
+ | symafm => In the description text, I found " | ||
+ | |||
+ | timopt => "If 4 --> | ||
+ | |||
+ | tl_nprccg => "TO BE IMPROVED: all tl_* and wvl_* variables should contain a link to a tutorial, David Waroquiers 090831." | ||
+ | |||
+ | wvl_hgrid => Not in the list of gstate ! should' | ||
beauty/variables.txt · Last modified: 2018/06/20 22:11 by Xavier Gonze