[CPMD-list] Charges and population analysis.

[Jacek Wojdel]

	Dear CPMD users,
I recently started using CPMD for optimization only (no MD) and I got
stuck when it comes to properties calculations. At the moment I'm only 
interested in charges and population analysis. For charges, my
input contains:
&CPMD
 PROPERTIES
 RESTART COORDINATES VELOCITIES WAVEFUNCTION LATEST
 LSD
&END
(...)
&PROPERTIES
 CHARGES
&END
The output contains almost reasonably looking ESP-fit charges, but
Hirshfeld charges report just centers stripped of valence electrons:

 ***********************************************************************
      ATOM                 COORDINATES                      CHARGES
                      X         Y         Z              INT       ESP
    1   Co         0.0000    0.0000    0.0000          9.000     8.637
    2   Fe         9.5620    0.0000    0.0000          8.000     1.878
    3    C         3.3670    0.0000    0.0000          4.000    -1.664
(...)
    9    N         5.5639    0.0000    0.0000          5.000    -0.092

I'm using Vanderbilt uspps, is this a source of the problem? Moreover,
CPMD complains about the lack of electron velocities in restart file:

 RV30| WARNING! NO WAVEFUNCTION VELOCITIES

should I do a single step MD to get it right, and is it neccessary for
calculating charges?

The other problem I have is when calculating Mulliken population, one
needs to project the wavefunction, but the file ATWFN mentioned in the
documentation is nowhere to be found. I tried to specify the basis
functions on my own, but couldn't get it right, does someone have an
example input file that I could learn from? (oh, with transition
metals in an example please, I didn't succeed in extrapolating from
the H2O input included in the documentation)
Any help will be appreciated,
	Jacek
-- 
+-------------------------------------+
|from: J.C.Wojdel                     |
|      J.C.Wojdel at tnw.tudelft.nl      |
+-------------------------------------+