CP2K - new version release - 2.4

zhe8... at gmail.com zhe8... at gmail.com
Tue Apr 8 15:12:09 CEST 2014



Dear Teo,
     I want to compare the effect of excess electron adding to my system, 
so i calculated corresponding single point energies of vertical anionic 
system by adding an excess electron to the neutral configuration.  But  the 
energy of anionic molecule is smaller than the neutral system for same 
configuration which are contrary to the experimental data. My input file is 
written as follows and is there some wrong in my input file? In other word, 
what should i need to notice in vertical detachment energy ( VDE ) 
calculation by cp2k.
     Another question: The zero of energy is different in neutral and 
anionic MD simulations?

Thank you for your suggestions.

zhe

&GLOBAL
  PREFERRED_FFT_LIBRARY FFTSG
  PROJECT  vde
  RUN_TYPE ENERGY_FORCE  
  PRINT_LEVEL MEDIUM
&END GLOBAL  

&FORCE_EVAL
  METHOD Quickstep
  &DFT
   BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
   POTENTIAL_FILE_NAME ./POTENTIAL
    LSD
    CHARGE -1
    MULTIPLICITY 2
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      MAX_SCF 500
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6        
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          LONG_RANGE_CORRECTION .TRUE.
          VERBOSE_OUTPUT .FALSE.
          REFERENCE_FUNCTIONAL BLYP
          PARAMETER_FILE_NAME ./dftd3.dat
          R_CUTOFF  9.0
          EPS_CN 1.0E-6
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL      
    &END XC 
            
  &END DFT


在 2013年6月15日星期六UTC+8上午4时07分23秒,Teo写道:
>
> Dear All,
>
> the new CP2K version 2.4 (June 13, 2013) is released.
> The new version includes a series of bug fixes and the following new 
> functionalities:
>
>
>    - GPW-MP2 & RPA
>    - Adaptive QM/MM
>    - Non-local vDW functionals, PBEsol
>    - Integrated basis set optimisation 
>    - Support for non-linear core corrected pseudos
>    - Additional linear scaling algorithms and properties
>    - Possibility of using image charges
>    - Periodic RESP charges
>    - PLUMED support
>    - ELPA eigensolver support
>    - libxc support
>    - Improved ifort/MKL support
>    - process topology mapping for Cray Gemini
>
>
> We invite everybody to download and use the new version, by checking out 
> our SourceForge project page.
> There are also pre-compiled statically linked sopt and ssmp executables 
> for Linux available for download.
> The new manual can be accessed via http://manual.cp2k.org/ as usual.
>
> We invite you to report any issue here, or in case of confirmed bug, 
> opening a ticket on the SourceForge cp2k page.
>
> Best,
> CP2K team
>
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