[CP2K:90] Re: print the MD step number in MOLECULAR_STATES file

lmliu lml... at gmail.com
Sun May 27 20:44:51 CEST 2007


Dear Teo,

Thanks for your quick answers.
Just now, I update the  CP2K, but it stil does not print the iteration
levels for Molecular Dipole using the old input. I notice that the name of
output is changed.  Can you give any example for the new one?

input:
  &MOLECULAR_STATES
   COMMON_ITERATION_LEVELS 10000
   FILENAME ./dipole
   ADD_LAST NUMERIC
  &END MOLECULAR_STATES

output (old name, MOLECULAR_STATES, and new Name :MOLECULAR_DIPOLES)
                           # molecule nr, charge, dipole vector, dipole
(Debye)
     1    1.000000   -0.000300   -0.005936   -0.006608    0.008888
     2    1.000000    0.000103   -0.001241    0.016325    0.016373


2007/5/27, Teodoro Laino <teodor... at gmail.com>:
>
>
> >  I do not know why my input does not work for Molecular states part
> > (it can
> > print the diplole for each step but it does not print step number
> > along the  MOLECULAR_STATES), but Mulliken is ok.
>
> It should work now...
>
> teo
>
> >
>
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