PDC

[flo]

Hi Alexey,

in your input file, the section I suggested is still missing. For
consitency you will have to add in the DFT section

&POISSON
     PERIODIC NONE
     POISSON_SOLVER MT
&END

Just have a look in previous discussions. You can use Wavelet as well,
but therfore the coordinates need to be centered in the middle of the
box

&SUBSYS
   &TOPOLOGY
        &CENTER_COORDINATES
        &END
   &END
&END

Another thing, sometimes FULL_ALL works better with smaller values of
the ENERGY_GAP see input refernce:

Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is
used in preconditioning, especially effective with the FULL_ALL
preconditioner, in which case it should be an underestimate of the gap
(0.001 doing normally fine). For the other preconditioners, making
this value larger (0.2) will tame the preconditioner in case of poor
initial guesses.

Try once with the proper non periodic setting, maybe the charges get
better.

Cheers
Flo