I am currently working on adding linear constraints to MSR1a [1]. Hence I
would like to know about how/if people have used them with mini, so I can
make it compatible.
Or...try and design it so it has a better interface. Adding a long string
of numbers to case.constraint is not very user
As I recall, NEWT may need to be specified in case.inM for min_lapw
(mini) to do that [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16213.html
].
Though, when constraining of atomic positions makes sense [
I have not used them for a couple of years now, but they should of
course work using min_lapw.
They are not yet implemented in run -min
Am 18.05.2018 um 22:56 schrieb Laurence Marks:
Dear All,
Has anyone used extensively the constraint options in mini (I have not,
and did not write it).
Dear All,
Has anyone used extensively the constraint options in mini (I have not, and
did not write it). I am not 100% certain that it will always work.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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