[Pw_forum] Quantum ESPRESSO release 5.0

[Tone Kokalj]

On Mon, 2012-05-14 at 11:06 +0200, Layla Martin-Samos wrote:
> Version 5.0 of the Quantum ESPRESSO distribution is available for
> download from the website http://www.quantum-espresso.org . This
> release contains the following improvements over previous versions:

Layla,

the PWgui tarball is wrong! It should be created with "make tar-gui"
from espresso's root directory and not simply by tar-gzing the GUI
directory. By doing the latter, the GUI will be neither functional nor
its directory structure intuitive.

Please also name the GUi's tarball as PWgui-5.0 and not GUI-5.0 (change
this also in the plugins_list file)

>  * Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no
>    longer useful, the code will anyway find the correct sym.ops.
>  * Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented

Ups. This escaped my detection. I will change the PWgui immediately to
cope with this and after you can remake the PWgui-05.0 tarbal and put it
on qe-forge.org download page.


As for INPUW_PW.def|html|txt I believe the way the new CELL_PARAMETERS
options are specified now is not very intuitive as 'alat' is only
implicit, e.g.:

CELL_PARAMETERS { bohr | angstrom }

I suggest changing it to CELL_PARAMETERS { alat | bohr | angstrom }
although 'alat' will be silently ignored but nevertheless in effect,
i.e.:
 IF ( matches( "BOHR", input_line ) ) THEN
         cell_units = 'bohr'
 ELSEIF ( matches( "ANGSTROM", input_line ) ) THEN
         cell_units = 'angstrom'
 ELSE
         cell_units = 'alat'
 ENDIF

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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