[CP2K-user] [CP2K:13569] Geo-opt for gas molecule (

[hut... at chem.uzh.ch]

Hi

> Will the cell size affect the geometry optimization results for single-molecule in the gas phase?  

Yes

> and do I have to use a cubic cell?

Yes, for the wavelet Poisson solver.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Xin Wei" 
Sent by: cp... at googlegroups.com
Date: 06/30/2020 06:37AM
Subject: [CP2K:13569] Geo-opt for gas molecule (

Hello everyone, 

I am doing geometry optimization using cp2k for isopropanol alcohol (gas phase).  However, I don't know how to fix the error below: Can anyone help me with it? (I centered my molecule using         &CENTER_COORDINATES)
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the edges of the unit cell: wrong results in WAVELET solver 

Will the cell size affect the geometry optimization results for single-molecule in the gas phase?  and do I have to use a cubic cell?
       &CELL                         
       PERIODIC NONE                
       ABC 14.83 14.83 14.83 
       ALPHA_BETA_GAMMA 60.0 60.0 60.0
      &END CELL

Here is my input file: (my output file and xyz file are attached) 

&GLOBAL
  PROJECT IPA
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL                           
 
   METHOD Quickstep                   
   &DFT
    BASIS_SET_FILE_NAME /ihome/crc/build/cp2k/cp2k-6.1-intel-mkl/data/BASIS_MOLOPT 
    &POISSON                      
      PERIODIC NONE
      PSOLVER  WAVELET             
    &END POISSON
    &QS                            
      METHOD GAPW              
    &END QS
      
      
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF 
    
    
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END
      &END XC_FUNCTIONAL
      ! add Grimme D3 correction (without C9 terms, default)
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          PARAMETER_FILE_NAME dftd3.dat
          TYPE DFTD3
          REFERENCE_FUNCTIONAL PBE
          R_CUTOFF [angstrom] 16
        &END
      &END VDW_POTENTIAL
    &END XC
 
   &END DFT
 
 
   &SUBSYS                            
     &CELL                         
       PERIODIC NONE                
       ABC 14.83 14.83 14.83 
       ALPHA_BETA_GAMMA 60.0 60.0 60.0
      &END CELL

      &TOPOLOGY
        &CENTER_COORDINATES
        &END CENTER_COORDINATES
        COORD_FILE_NAME IPA.xyz
        COORD_FILE_FORMAT XYZ
      &END

      &KIND C
        BASIS_SET DZVP-MOLOPT-SR-GTH
        POTENTIAL GTH-PBE-q4
      &END KIND
      &KIND H
        BASIS_SET DZVP-MOLOPT-SR-GTH
        POTENTIAL GTH-PBE-q1
      &END KIND
      &KIND O
        BASIS_SET DZVP-MOLOPT-SR-GTH
        POTENTIAL GTH-PBE-q6
      &END KIND
      &KIND Zr
        BASIS_SET DZVP-MOLOPT-SR-GTH
        POTENTIAL GTH-PBE-q12
      &END KIND
    &END SUBSYS
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    OPTIMIZER BFGS
    MAX_ITER 1500
    MAX_DR  [bohr] 0.003
    &BFGS
    &END
  &END
  &PRINT
    &RESTART
      BACKUP_COPIES 0
    &END RESTART
  &END PRINT
&END

Thanks!!!
Xin

  
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[attachment "simulation 2.out" removed by Jürg Hutter/at/UZH]
[attachment "IPA.xyz" removed by Jürg Hutter/at/UZH]