Total dipole/Wannier centers print in cp2k 2.3

[JQ]

Hi Jana,

I have just done a test run on my pc based on your input. Your input seems 
working fine that I manage to get the output of delta dipole moment and 
etc, saved into the files as defined. You may refer to the attached input 
file and output file (only few MD steps), for your reference. I am using 
CP2K 2.3 and you can find its details in the output file

JQ

On Friday, June 28, 2013 3:28:39 AM UTC+3, Jana wrote:
>
> Dear all,
> I've been told I can get a total dipole file containing delta dipoles and 
> these can be postprocessed via FT from a CPMD utility (and unit conversion) 
> to obtain vibrational frequencies.
>
> (This is an attempt to get a comparison as I've got reasonable IR spectrum 
> simply from NORMAL_MODES where all the modes fit but for some reason the 
> only one most characteristic frequency is strangely shifted like 500 cm-1 
> to low frequencies...this happens only in one of my several model systems. 
> I've been trying to improve convergence criteria or basis sets or adding 
> vdw correction but either no help or no convergence even after like more 
> than one week on the wall...)
>
> To get this I should run MD and print out TOTAL_DIPOLE, with reference to 
> centers of atomic charges. I've tried to get dipoles and wannier centres 
> according to what I've found while searching this google group, but I have 
> only managed to get it run with ENERGY calculation, not MD, and as it is 
> just a trial and error I got a bit lost and cannot really see what am I 
> doing wrong. Could you please somebody help?
>
> ...
> &MOTION
>  &MD
>     ENSEMBLE NVT
>     STEPS 1000
>     TIMESTEP 0.5
>     TEMPERATURE   300.0
>     &THERMOSTAT
>        TYPE NOSE
>        REGION GLOBAL
>        &NOSE
>          LENGTH 3
>          YOSHIDA 3
>          MTS 2
>        &END
>     &END
>   &END MD
> &END MOTION
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
> &LOCALIZE
>     METHOD CRAZY
>     OPERATOR BERRY
>  &END LOCALIZE
> &PRINT
>  &LOCALIZATION
>         &WANNIER_CENTERS MEDIUM
>                 FILENAME =water2.wannier
>                 &EACH
>                 MD 1
>                 &END EACH
>         ADD_LAST
>         COMMON_ITERATION_LEVELS 3
>         &END
>
>         &MOLECULAR_DIPOLES HIGH
>         &END MOLECULAR_DIPOLES
>
>         &TOTAL_DIPOLE MEDIUM
>                 FILENAME =water2.dip
>                 &EACH
>                 MD 1
>                 &END EACH
>         REFERENCE COM
>         PERIODIC TRUE
>         COMMON_ITERATION_LEVELS 3
>         &END TOTAL_DIPOLE
>  &END
> &END PRINT
>
>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     &MGRID
>       CUTOFF [Ry] 450
>     &END MGRID
>     &QS
>       METHOD GPW
>     &END QS
>     &SCF
>       SCF_GUESS RESTART
>       MAX_SCF 100
>       EPS_SCF 1.0e-7
>         &OUTER_SCF
>         MAX_SCF 5
>         EPS_SCF 1.0E-7
>         &END
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>         &XC_GRID
>                 XC_SMOOTH_RHO NN50
>                 XC_DERIV NN50_SMOOTH
>         &END XC_GRID
>     &END XC
> &END DFT
> ...
>
> I've also tried it with no specification of filename or each or common 
> iteration levels, also for nonperiodic case with MT poisson solver but I 
> never get any file or part of the output mentioning dipole or wannier 
> centres. Quite sure the mistake is something really stupid, but I've been 
> just spending few nights on it and still cannot figure it out. 
> Any help would be much appreciated!
> J.
>
>
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