[xcrysden] Xcrysden 1.5.53

[Zhu, Jianxin]

Hi Tone, 

I figured out the problem. The issue is not due to version 1.5.53 versus
1.5.24. 
I tested with the version 1.5.53 on my macbook, the generated k-path is
correct. 
The problem lies in that the version 1.5.53 on my linux box sets the value
of M (M*kx,M*ky,M*kz) to be 1 (rather than values like 4 for fcc Gamma -->
L --> W --> X --> Gamma as appropriately given on my macbook), which
causes the error. For this, I have manually correct M to be 4 and those
values of (M*kx,M*ky,M*kz) and then the generated k-path is identical to
those on my Mac OSX machines.

But I don't know why M is set to be 1 on my linux machine.

Regards, 

Jianxin 




-----Original Message-----
From: Tone Kokalj <tone.kokalj at ijs.si>
Organization: J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Reply-To: <tone.kokalj at ijs.si>, XCrySDen mailing list
<xcrysden at democritos.it>
Date: Wed, 24 Apr 2013 17:07:49 +0200
To: <xcrysden at democritos.it>
Subject: Re: [xcrysden] Xcrysden 1.5.53

>On Tue, 2013-04-23 at 19:47 +0000, Zhu, Jianxin wrote:
>> Dear Tone and Xcrysden users,
>> 
>> I installed Xcrysden 1.5.53 on my linux box.
>> For some unknown reason, the generated k-path in "Open WIEN2k" for fcc
>> structure does not give me right band structure.
>> I can exclude all other possibilities in the bandstructure software
>>itself
>> --- By replacing the k-path with the one generated from 1.5.24 on my mac
>> machine, the band structure comes up correctly.  I will do more tests by
>> also using 1.5.53 installed on my other Mac OSX machine.
>
>Have you compared the k-point coordinates between the two versions?
>Do they differ?
>
>Regards,
>-- 
>Anton Kokalj
>J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>(tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
>Please, if possible, avoid sending me Word or PowerPoint attachments.
>See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
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