[CP2K-user] [CP2K:18521] Re: PDOS for different elements

HUAN BI hbi.trans.sci at gmail.com
Tue Mar 7 06:27:09 UTC 2023

Dear Qiang,
   Thank you for your answer. I have check the file you suggest. 
    But, I expect to output the DOS of each atom rather than a class of 
atoms. For example,
My input file contains 5 O atoms, and I expect to output a DOS map of each 
O atom instead of outputting a DOS map after combining 5 O atoms.
If I want to achieve the above goals, what keywords do I need to add? I 
tried many keywords, but none of them worked.
Thanks in advance
Huan BI
在2023年3月7日星期二 UTC+9 09:00:38<Moon Yue> 写道:

> Dear Bi,
> For  output of  the density of states of all atoms, you can find the 
> exercises titled ‘Projected density of states for WO3" .
> As for converting the optimized file (.xyz or .restart) into a .cif file, 
> there are many software that can do that, such as OVITO, ATOMS.
> Best regards,
> Yue Qiang
> 在2023年3月7日星期二 UTC+9 03:52:53<HUAN BI> 写道:
>> Dear CP2K users and developers, 
>>   How can CP2K output the density of states of all atoms? I can't define 
>> different atom labels in the xx.inp file, and I can't print out the density 
>> of states of different atoms.
>>  Can you tell me how to do.
>>   In addition, how do I convert the optimized file (.xyz or .restart) 
>> into a .cif file
>>  Thanks in advance

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