typo in src/setup/setup.F

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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leoteo
Posts: 30
Joined: Tue Apr 09, 2013 5:40 pm

typo in src/setup/setup.F

Post by leoteo » Fri Sep 12, 2014 2:09 pm

Dear developers,

I just noticed a little typo in src/setup/setup.F near line 78 (yambo SVN revision 59)
that results in a wrong unit cell vector reported during setup:

Code: Select all

 dumb_ch1='A2 ='//trim(real2ch(a(2,1)/alat(1)))//' '//trim(real2ch(a(2,2)/alat(2)))//' '//&
&                 trim(real2ch(a(2,3)/alat(3)))//'     '//&
&                 trim(real2ch(a(2,1)))//' '//trim(real2ch(a(2,2)))//' '//trim(real2ch(a(3,3)))
should be

Code: Select all

 dumb_ch1='A2 ='//trim(real2ch(a(2,1)/alat(1)))//' '//trim(real2ch(a(2,2)/alat(2)))//' '//&
&                 trim(real2ch(a(2,3)/alat(3)))//'     '//&
&                 trim(real2ch(a(2,1)))//' '//trim(real2ch(a(2,2)))//' '//trim(real2ch(a(2,3)))

Best,
Leopold
Leopold Talirz
Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland
http://www.surfaces.ch

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Daniele Varsano
Posts: 3816
Joined: Tue Mar 17, 2009 2:23 pm
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Re: typo in src/setup/setup.F

Post by Daniele Varsano » Fri Sep 12, 2014 3:26 pm

Dear Leopold,
Thanks a lot, I just noticed this typo, and I was convinced that it was fixed in the repository, probably it is not yet done and we will provide to fix it.
Thanks again,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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