[CP2K-user] Error in using the BS section

[jiaj... at gmail.com]

[image: TIM截图20190322102639.png]

[image: TIM截图20190322102317.png]
I submit my work with xyz, it does't work. Is it correct to add Nia and Nib 
to the last column of the xyz file?

在 2019年3月22日星期五 UTC+8上午12:02:28，Marcella Iannuzzi写道：
>
> If you have problems with cif, just use a simple xyz. It works for sure. 
> Marcella
>
>
> On Thursday, March 21, 2019 at 1:12:24 PM UTC+1, jia... at gmail.com wrote:
>>
>> 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]
>>>>
>>>>
>>>>
>>>>
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