[CP2K-user] [CP2K:17197] print density_fitting result in a file

[Emma Rossi]

Dear CP2K community,
I am running ab initio molecular dynamics and I would fit the electronic 
density of my system with *Bloechl charges  *option to get the charge 
located on each atom.
I would compute and print such quantities in an external file called 
something like "density_*numberofsteps*" each 500 step of the trajectory. 

I followed the 
manual https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/DENSITY_FITTING.html 
to write the input, whose DFT section is attached.

Unfortunately, I can not find any file containing charges in the directory 
or any result of fitting in the output files. 

I would be very grateful if you could find the problem in my input file and 
suggest me a solution.

Thank you in advance for your support.
Best regards,
Emma Rossi



-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7b41faac-1f3f-4f08-95eb-72ef8eb26369n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220621/0c19ea81/attachment-0001.htm>
-------------- next part --------------
   &DFT
     BASIS_SET_FILE_NAME /AIMD_SIM/BASIS_MOLOPT
     POTENTIAL_FILE_NAME /AIMD_SIM/GTH_POTENTIALS
     CHARGE  -4
     &SCF
       MAX_SCF  100
       EPS_SCF     4.9999999999999998E-07
       SCF_GUESS  RESTART
       &OT  T
         MINIMIZER  DIIS
         PRECONDITIONER  FULL_KINETIC
       &END OT
     &END SCF
     &MGRID
       CUTOFF     6.0000000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_SMOOTH_RHO  NN10
         XC_DERIV  SPLINE2_SMOOTH
       &END XC_GRID
       &XC_FUNCTIONAL  NO_SHORTCUT
         &BECKE88  T
         &END BECKE88
         &LYP  T
         &END LYP
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     8.0000000000000000E+00
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL BLYP
           EPS_CN     1.0000000000000000E-02
           CALCULATE_C9_TERM  T
           REFERENCE_C9_TERM  T
           LONG_RANGE_CORRECTION  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
     &DENSITY_FITTING
       &PROGRAM_RUN_INFO
         FILENAME density
       &END PROGRAM_RUN_INFO
     &END DENSITY_FITTING
   &END DFT