[CP2K-user] Error in using the BS section

[jiaj... at gmail.com]

Now it works fine.Thanks a lot.

在 2019年3月22日星期五 UTC+8下午3:42:48，Marcella Iannuzzi写道：
>
>
> 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]
>>>>>>
>>>>>>
>>>>>>
>>>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190322/a256ec7a/attachment.htm>