[Wien] Error in LAPW2DM

[Gavin Abo]

Yes, I'm creating the patches from the files.

For example, if you have a 'new' source code file with changes that were 
made to the 'old' source code file, I create the patch file with [ 
https://en.wikipedia.org/wiki/Patch_(Unix) ]:

diff old.f new.f > my.patch

So the patch just contains the text differences between the two files 
(old.f and new.f).

So I used SRC_symmetso/clmchange.f in the original WIEN2k 14.2 archive 
(WIEN2k_14.2.tar).  I saved the clmchange.f attachment from the post [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html 
] as clmchange_new.f.

Then, I generated the patch with:

diff clmchange.f clmchange_new.f > clmchange.patch

This can be convenient, because the -b option can be used to create a 
backup of the original file or -R can be used to reverse the changes 
when using patch [ 
http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html ].

If you are managing a large set of patches, there is also quilt [ 
http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html ].

On 7/6/2015 6:59 PM, Laurence Marks wrote:
>
> Dear Gavin,
>
> I like the idea of a patch directory. You are creating them from the 
> files?
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought"
> Albert Szent-Gyorgi
>
> On Jul 6, 2015 19:19, "Gavin Abo" <gsabo at crimson.ua.edu 
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     Did you apply the source code fix to symmetso's clmchange.f of
>     WIEN2k 14.2 and accept the new structure generated by symmetso
>     during initso [
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html
>     ]?
>
>     There is clmchange.f at:
>
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html
>
>     or you might be interested in using clmchange.patch instead at:
>
>     https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2
>
>     (click "WIEN2k-Patches" link, then "Download ZIP" button)
>
>     On 7/6/2015 4:05 AM, rahnama at hsu.ac.ir <mailto:rahnama at hsu.ac.ir>
>     wrote:
>>     Dear Wien2k users,
>>     I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having problem at the lapwdm step when both -so and -orb are turned on(Error in LAPW2DM). Also,There is not any errors if I run with only the -orb option (no spin-orbit coupling)or visa versa.
>>     Your guidance to solve this problem will be greatly appreciated.
>>     Yours,
>>     Hossein
>
>
>
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