[Pw_forum] About PWgui-4.0 and XCrySDen

[Madhura Marathe]

 Hi,

 I had encountered the same problem with Xcrysden. It occurs because of
change in output format for the latest version.
 Earlier versions will print only relaxed atomic positions (x, y  and z
coords), but in 4.0 version the relaxed positions are followed by input
parameters specified in input file for relaxing atoms (0 or 1). Hence
Xcrysden cannot read these and shows only initial configuration which is
in usual format.

 If you remove extra three no.s in each atomic positions from the output
file, it works fine.
 -Madhura.


> Dear everyone,
>         I have two questions about the additional tools for espresso-4.0.
> First is the compilation of PWgui-4.0, namely, when executing ./pwui
> I got error message: Can't find package Itcl while executing.
>        The second is about XCrySDen, when runing espresso-4.0, it seems
> that only the initial structure could be displayed, while the subsequent
> configurations could not be imported. If I use the previous version,
> espresso-3.2.3, then everything goes well.
>        Does anyone have the same problem?
>        Best Regards,
>
>
> =====================================Fan Yang
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University,430072,Hubei Province,China
> E-mail:shrek_826 at yahoo.com.cn
> ===================================
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-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.