[Wien] Fwd: Re: Problem with x w2w -so -up (wien2wannier)

[Elias Assmann]

I forgot to CC the mailing list on the reply below:

On 07/21/2016 09:51 AM, Wen Fong Goh wrote:
> Hi Elias, I have tried out the current development version and it
> reports no error

Good news!

> except it asked for case.inwfup and dn, which I assume
> can be copied from case.inwf.

Yes, if you do not need them to be different.  It has been requested to
allow for separate up/dn input files with SOC; personally, I have no
idea how widespread this need is.

In fact I am not quite sure about the best way to handle this issue in
the user interface.   Currently, you call ‘init_w2w’ with either -up or
-dn and it generates one input file for you.  It could do other things
as well, e.g. ask whether you want a separate input file for the other
spin, or just silently copy it.  I am open for suggestions here and
would welcome the opinions especially of people who use both
“spin-agnostic” projections and such where separate input files are needed.

It is worth keeping in mind that this is a matter of convenience.  For
example, it was always possible to use separate .inwf{up,dn} files by
editing .def files by hand.

> So do you think the current wien2k package
> should be updated with this wien2wannier version?

There have been a number of bugs fixed and things improved (or so I
hope) since 14.2.  These will be included in the next Wien2k version,
but you can always upgrade wien2wannier separately.  On GitHub, I try to
keep the ‘master’ branch in a presentable state while other branches are
reserved for more experimental things.


	Elias





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