Negative charge density values for rotated PF6- #1337
Description
Describe the bug
Running xTB calculations on a rotated PF6- molecule and requesting the .cub file yields negative charge density values
To Reproduce
Steps to reproduce the behaviour:
- happens with the following input
PF6.xyz:
7
-31.46269005
P 0.0000060331 -0.0000041862 -0.0000004152
F -1.0866546602 -0.1246276129 1.2070092761
F -0.9779551894 1.0491512081 -0.7720726050
F 0.7183772371 1.2397319910 0.7747440130
F -0.7183607105 -1.2397305117 -0.7747401691
F 0.9779400896 -1.0491714806 0.7720741505
F 1.0866433976 0.1246532309 -1.2070139887
and the xcontrol xcontrol.inp:
$cube
step = 1.0
$write
density=True
$end
- run
xtb PF6.xyz --charge -1 --input xcontrol.inp - the following output (converted to txt) shows 18 negative charge density values (searching
-.in the file)
density.txt
Additional context
This was observed for all grid resolutions I've tried (step = 1.0, 0.4, 0.1)
No negative values appear for this version of PF6-
7
P 0.000000 0.000000 0.000000
F 1.606000 0.000000 0.000000
F 0.000000 1.606000 0.000000
F 0.000000 0.000000 -1.606000
F 0.000000 0.000000 1.606000
F 0.000000 -1.606000 -0.000000
F -1.606000 0.000000 0.000000