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Table of Contents
Summary
This page is destined to be a sandbox for ongoing work to improve the naming of and default values for abinit input variables
Naming
General philosophy
Propositions
Defaults
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
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 …