[CP2K-user] Error in using the BS section

[Marcella Iannuzzi]

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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