[Wien] problem with w2w

[Patrik Wealth]

Thank you Gavin!
This was the problem, I fixed it.

Regards
Patrik


---------- Forwarded message ----------
From: Gavin Abo <gsabo at crimson.ua.edu>
Date: Wed, Jul 22, 2015 at 12:13 AM
Subject: Re: [Wien] problem with w2w
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


 Check which x_lapw file it is running.  It seems like it might be running
x_lapw from an old WIEN2k version or the WIEN2k 14.2 x_lapw file that you
installed could be damaged (i.e., is missing the w2w code), which could
cause the '(x) command w2w does not exist -> exit' error.

On my system, I run the command: x -h w2w

It gives in the output:

x w2w [-up/-dn -c -so -p]

This partially indicates that is running an x_lapw that should contain the
w2w code.


On 7/21/2015 3:02 PM, Patrik Wealth wrote:


 Thank you Gavin!
 If I run w2w with x, it complains   '(x) command w2w does not exist -> exit'.

However, all interface commands (write_inwf, ...) run without x.

The w2w.def file does NOT exist.
 I should mention that when I run init_w2w (without x, it complains with x),
 it creates case.ksym file, it runs kgen and also find_bands but it skips
write_w2win and jumps to the next steps which are write_win and wannier90.x
-pp and finishes here without going to write_w2wdef. SO two files
(case.w2win and w2w.def) are missing.

 I checked the compile message in 'SRC_w2w/compile.msg'. It does not have
any error, there is only the following warning:
make: warning:  Clock skew detected.  Your build may be incomplete.

 where does it go wrong?

 Thanks again
 Patrik


From: Gavin Abo <gsabo at crimson.ua.edu>
Date: Tue, Jul 21, 2015 at 5:34 PM
Subject: Re: [Wien] problem with w2w
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


 You might want to try my patch (w2w_main.patch), which you can get at
https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 (click
WIEN2k-Patches and Download ZIP)?

I think this will improve the error message in w2w.error from what you got
to:

'w2w' - can't open definition file w2w.def

You mentioned that you ran the command: w2w.

Did you launch w2w with the x command: x w2w?

The x is important, because it is a link to the x_lapw script that should
create the w2w.def file.  Check for the w2w.def file, does it exist, is it
non-empty, and does it have read permissions?


On 7/21/2015 3:15 AM, Patrik Wealth wrote:

Hi Prof Blaha and Wien2k users,

I have a question regarding wien2wannier interface.
The command w2w returns 'w2w - Error' and when I check the error file
it's written 'w2w' - can't open definition file.

 I have installed Wien2k_14.2 without any error. I was able to run all
previous steps
 for bulk GaAs (namely, creating the bulk bandstructure with wien2k,
preparing a separate directory,
running init_w2w and running lapw1 again) without any problem.

Does anyone know where the problem is or at least point me in the right
direction?
By the way, lapw1.def file has been created, if this is the mentioned
definition file.
I appreciate any help.

 Thanks in advance
Patrik


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