[CP2K-user] Error in using the BS section

[jiaj... at gmail.com]

Hi Marcella
    

[image: TIM截图20190321200946.png]
Thank you for your answer. Can you elaborate on how to set the atom type in 
the coordinate file? I set Nia, Nib in the last column of the .cif file, 
but this doesn't work.


在 2019年3月21日星期四 UTC+8下午4:13:29，Marcella Iannuzzi写道：
>
> As the error message says, you have a typo in the input
> BEAT instead of BETA.
>
> The atom kind is defined in the coordinate file, there you can assign the 
> different names. 
>
> Regards
> Marcella
>
> On Thursday, March 21, 2019 at 3:18:58 AM UTC+1, jia... at gmail.com wrote:
>>
>> Hi CP2K users:
>>
>> I'm studying a antiferromagnetic system using BS section, but there seems 
>> to be some mistake when I submit my work: non-compatible end of section 
>> BETA , File: 'Ni_surface.inp', Line: 128, Column: 1, Chunk: <BEAT>. How can 
>> I solve this error?
>>
>> My BS section is written in the same way as 
>> https://github.com/misteliy/cp2k/blob/master/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp . 
>> So my another problem is: how does CP2K know which atoms are Ni1 and which 
>> ones are Ni2?
>>
>> Tahnks!
>>
>> [image: TIM截图20190320230817.png]
>>
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190321/8f6772ec/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TIM??20190321200946.png
Type: image/png
Size: 39548 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190321/8f6772ec/attachment.png>