[CP2K-user] Is it possible to print cube files of only selected MOs?

[Yike Huang]

Dear Matt, 

Thank you for your answer! 
I tried to find the function to print cube files called by 
&DFT/&PRINT/&MO_CUBE but I lost in such a large number of codes of cp2k... 
Actually at first I tried &R_LDOS by using:
&PDOS
  &R_LDOS
    ERANGE [eV] 0 2
    LIST 1..117
    XRANGE 0 $XMAX
    YRANGE 0 $YMAX
    ZRANGE 0 $ZMAX
  &END R_LDOS
  &EACH
    MD 1
  &END EACH
&END PDOS
but there's no cube file generated but only a file *. list, there's one 
line of data in it and that line has the similar format with those lines 
printed by &PDOS. That line just told me that there's one MO in the range I 
selected. 
I went back to see if I misunderstood the function of R_LDOS. As manual 
said that "printing of local PDOS, projected on 3D volume in real space", 
however, I did not get any result of projection on 3d volume! 
Did I make something wrong? 

Thanks again,

Yike

在2021年3月5日星期五 UTC+8 下午9:03:06<Matt W> 写道：

> I don't think this is possible without hacking the code.
>
> You could probably make
>
> https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS/R_LDOS.html
> select a particular state by choosng the correct energy range.
>
> It is almost certainly easier to just generate the cubes and then delete 
> the unwanted ones.
>
> Matt
>
> On Friday, March 5, 2021 at 11:46:03 AM UTC yk... at gmail.com wrote:
>
>> Dear cp2k users and developers, 
>>
>> I want to investigate some unoccupied molecular orbitals of particular 
>> interest. However, my cell has more than 120 atoms so there will be a quite 
>> large number of cube files generated if I simply use 
>> &FORCE_EVAL/&DFT/&PRINT/&MO_CUBES/NLUMO.
>> So I want to ask is it possible to print only MO cube files which are 
>> selected manually? 
>>
>> Thanks in advance:) 
>>
>> Yike Huang, PhD candidate
>> Dalian Institute of Chemical Physics, CAS, China. 
>>
>
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