[CP2K-user] [CP2K:19697] EFIELD_CUBE in QM/MM with xTB

[Alexandre Pinto]

Dear community,

I'm interested in measuring the electric field produced by a charge 
distribution at a given reference coordinate. To that end, I'm printing 
the EFIELD_CUBE files (after a single-point energy calculation with xTB 
within the QM/MM framework) and then I use a script to interpolate the 
value of the property in the given reference point. However, I have some 
questions:
- The grid spacing that results from STRIDE 1 might be too big to make an 
accurate interpolation, thus I'm wondering if it makes sense to use the 
&MGRID/CUTOFF keyword within the xTB implementation to change the number of 
grid points (I get the following warning in CP2K 8.2 "pool cannot reuse pw 
of another grid")?
- The atomic coordinates of the cube file are reordered and have been 
translated relative to the input coordinates, which makes it hard to 
extract the value of the property at the reference point. Is there any 
known way to avoid or correct this?
- I am unsure what are the units used in the printing of the cube files, 
altough I suspect it to be atomic units. Is this correct? 

Best regards,
Alexandre

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