[CP2K-user] [CP2K:14990] Re: CPASSERT failed

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

Hi

you have to decide if you want to perform a periodic calculation
or an isolated molecule calculation.
In any case I think your coordinates and your cell don't match.

You are asking for a tight-binding Hamiltonian (xTB). In this case
you should either use direct calculation of the Coulomb terms (only for
molecules and isolated systems) or using Ewald. But for Ewald summation
you need periodic boundary conditions. 

If you are a new user, I suggest to start small. Try a small and tested
system (e.g. from the cp2k/tests/xTB directories).
Learn to get correct results for a smaller system with similar properties
as your target system.

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: "Evelyn Navarro" 
Sent by: cp... at googlegroups.com
Date: 03/23/2021 01:04PM
Subject: [CP2K:14990] Re: CPASSERT failed

On Tuesday, March 23, 2021 at 5:33:46 PM UTC+8 Evelyn Navarro wrote:
Hello,All 
  I am a beginner.I know there are mistakes in my files. I dealt with the problems according to the advice of the official website, but it didn't work.I wonder what the problem is.  The error is CPASSERT failed 
&FORCE_EVAL
  &DFT
   &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
     &MT
        ALPHA 7.0
        REL_CUTOFF 1.2
      &END MT
   &END POISSON
    &QS
     EPS_DEFAULT     1.0E-12
      WF_INTERPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      METHOD xTB
      &xTB
CHECK_ATOMIC_CHARGES  F
    DO_EWALD           T
        &PARAMETER
          DISPERSION_PARAMETER_FILE   dftd3.dat
        &END PARAMETER
      &END
    &END QS
    &SCF
     SCF_GUESS MOPAC
      EPS_SCF 1.0E-5
        MAX_SCF 500
          &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.1
            BETA 1.5
            NBROYDEN 8
          &END MIXING
    &END
    &PRINT
       &MULLIKEN
        &EACH
         MD 1
        &END
         FILENAME Mulliken
       &END MULLIKEN
    &END
  &END DFT
 &SUBSYS
    &CELL
      ABC 18 29 3.3
    &END CELL
     &TOPOLOGY
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME mosse199nvt
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT mosse199nvt
 RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
 &MD
  ENSEMBLE NVT
    STEPS 100
    TIMESTEP  1
    TEMPERATURE 330.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON [wavenumber_t] 2000
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION

Best wishes,  
Evelyn  
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[attachment "mosse.zip" removed by Jürg Hutter/at/UZH]