[CP2K-user] Electronic density cube file not implemented for DFTB method。

Evelyn Navarro easa... at gmail.com
Sat Dec 12 13:29:13 UTC 2020


hello
I'm a beginner, and I want to try running  a monolayer of  HBN  using the DFTB method, and then output the charge of the atom.But there are always mistakes 。I want to know what the problem is.The display error is Electronic density cube file not implemented for DFTB method。
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/bn
#CPQA INCLUDE DFTB/nonscc/nb
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    F
        &PARAMETER
          PARAM_FILE_PATH  DFTB/nonscc
          PARAM_FILE_NAME  nonscc_parameter
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF
      SCF_GUESS NONE
      &MIXING
          METHOD DIRECT_P_MIXING
          ALPHA   1.
      &END
      MAX_SCF 5
    &END SCF
   &PRINT
    
       &E_DENSITY_CUBE
         FILENAME cube
         STRIDE 1 1 1
       &END E_DENSITY_CUBE
       
   &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC  64 63 2
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME HBN1.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT hbn
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT 
    STEPS  10
    TIMESTEP 1
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON [wavenumber_t] 2000
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION

Thank you in advance for your help!  

Best regards,
Evelyn  
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