[CP2K-user] Error in using the BS section

[Marcella Iannuzzi]

No
the atom name is the first column, the fifth column is not read.
Regards
Marcella

On Friday, March 22, 2019 at 3:29:16 AM UTC+1, jia... at gmail.com wrote:
>
> [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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