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

Matt W mattwa... at gmail.com
Wed Mar 10 18:43:14 UTC 2021

Not sure, sorry. It was a suggestion 'in principle'.

I think you are better off printing all the cubes and deleting unwanted 
ones. If it is really important to get particular orbitals printed out 
you'd have to hack the code.

On Saturday, March 6, 2021 at 5:30:14 PM UTC yk... at gmail.com wrote:

> 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:
>   &R_LDOS
>     ERANGE [eV] 0 2
>     LIST 1..117
>     XRANGE 0 $XMAX
>     YRANGE 0 $YMAX
>     ZRANGE 0 $ZMAX
>   &EACH
>     MD 1
> 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 
>>> 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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