[CP2K-user] Error in using the BS section

jiaj... at gmail.com jiaj... at gmail.com
Thu Mar 21 12:12:24 UTC 2019

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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