[xcrysden] Xcrysden 1.5.53

[Zhu, Jianxin]

Hi Tone, 

Thanks for the assuring message.
I will do it manually on the 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: Mon, 29 Apr 2013 23:07:33 +0200
To: <xcrysden at democritos.it>
Subject: Re: [xcrysden] Xcrysden 1.5.53

>On Wed, 2013-04-24 at 15:34 +0000, Zhu, Jianxin wrote:
>> 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.
>
>Neither do I; but there is the possibility to set it manually as you
>did!
>
>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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