[Wien] wien2wannier error

[Elias Assmann]

On 06/12/2013 09:35 PM, wasim raja Mondal wrote:
> (1) There was NaN . This was my mistake. I have not given the k-path. I
> donot think it is related to any bug. I have given k-mesh. Now Nan is
> not coming.

Okay.  There is a bug like that in write_win (where under some 
circumstances reading of case.klist_band will fail, and NaNs may appear 
in case.win).  But maybe in your case the cause was something else.

> (2) when some body is doing init_w2w, "*.win" file is automatically
> created. In the *.win file it is selecting hr_plot=true. which should be
> commented out initially.

Why should it be commented out?

> (3)In UG, in the init_w2w section (quick start), it is written after
> write_win, run wannier90.x. with this you one cannot create *.nnkp file
> which is the aim of the this preliminary run. One should run wannier90.x
> --pp (subdir). then it will create the *.nnkp file.

"wannier90.x -pp $case" will normally be run by init_w2w.  If case.nnkp 
is not there, it means something went wrong in init_w2w.

> (4) In the Ug, it is written w2w caes. It should be subdir. Because we
> are doing prepare_w2w  caes subdir.

The "case" terminology, as well as the idea that (almost) all files are 
called "$case.$suffix" stems from Wien2k, but in Wien2k you do not give 
the "case" explicitly as an argument -- it is inferred from the working 
directory.  On the other hand, in Wannier90 you have to give a "case" 
argument, but I do not think it needs to match the CWD.

On the third hand, in wien2wannier, Philipp decided to follow 
Wannier90's lead in that you give a "case" argument to most of the 
programs he wrote.  But, since we also need to call Wien2k programs, 
effectively "case" also has to match the CWD.

History aside, it is up to you whether you want to run wien2wannier in 
your Wien2k "case" directory, or in a subdirectory (or a 
subsubdirectory, or in /tmp, or on a machine on the other side of the 
Earth).  While I would strongly advise using prepare_w2wdir, it is not 
mandatory.  So do not get hung up on this usage of the word "case" -- 
you can simply substitute $(basename $PWD) [at least if you use bash].


	Elias