Total dipole/Wannier centers print in cp2k 2.3

Jana jahodov... at gmail.com
Fri Jun 28 02:28:39 CEST 2013


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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