Is it possible to print cube files of only selected MOs?

[Yike Huang]

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. 

[Matt W]

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

[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

[Matt W]

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.