[CP2K-user] [CP2K:10816] CP2K 101

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Oct 10 07:29:51 CEST 2018


Hi

you should investigate your input coordinates (does it generate
the correct crystal structure?). If in doubt, 
have a look at examples from CP2K or other codes.

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: "Henrique C. S. Junior" 
Sent by: cp... at googlegroups.com
Date: 10/09/2018 11:41PM
Subject: Re: [CP2K:10816] CP2K 101

To add one more information, my gradient looks like it is not even getting closer to convergence:
 --------  Informations at step =  2432 ------------
  Optimization Method        =                   SD
  Total Energy               =       -62.2725854738
  Internal Pressure [bar]    =     12552.7580635129
  Real energy change         =         0.0000000000
  Decrease in energy         =                   NO
  Used time                  =                2.386

  Convergence check :
  Max. step size             =         0.0000000000
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000000000
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0148514109
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0054882490
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2552.7580635129
  Pressure Tolerance [bar]   =     10000.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

On Tue, Oct 9, 2018 at 1:05 PM Henrique Junior <henri... at gmail.com> wrote:
Hello, guys,
To get started with CP2K I'm trying some basic experiments. As an example, the CELL_OPT/GEO-OPT for NaCl (using the initial unitary cell from a .cif taken from a databese on the web).
The problem is that even this very (supposedly) simple system is not converging after 2000 geometry iterations.
Could someone check my input and provide some hints for a better convergence?
P.S.: The intention is to use something like PBE (looks like TPSS can not be used for geometry opt, right?).

Here is my input:
&GLOBAL
 PROJECT NaCl
 RUN_TYPE CELL_OPT
 PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &CELL_OPT
    KEEP_ANGLES true
    KEEP_SYMMETRY true
    MAX_ITER 2000
    OPTIMIZER CG
    TYPE DIRECT_CELL_OPT
    EXTERNAL_PRESSURE 10000.0 0.0 0.0 0.0 10000.0 0.0 0.0 0.0 10000.0
    PRESSURE_TOLERANCE 10000
  &END CELL_OPT
  &GEO_OPT
    OPTIMIZER CG
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
 STRESS_TENSOR DIAGONAL_ANALYTICAL
 METHOD QS

 &DFT

  &QS
    EPS_DEFAULT 1.0E-10
    EXTRAPOLATION ASPC
    EXTRAPOLATION_ORDER 3
    METHOD GPW
    PW_GRID NS-FULLSPACE
    MAP_CONSISTENT
  &END QS

  CHARGE 0
  MULTIPLICITY 1
  BASIS_SET_FILE_NAME  GTH_BASIS_SETS
  POTENTIAL_FILE_NAME  POTENTIAL

  &MGRID
    COMMENSURATE
    CUTOFF 300
    NGRIDS 5
    REALSPACE
    RELATIVE_CUTOFF 80
   &RS_GRID
    DISTRIBUTION_TYPE AUTOMATIC
   &END RS_GRID
  &END MGRID

  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
  &END XC
  &SCF
    EPS_SCF 1.0E-5
    MAX_DIIS 4
    MAX_SCF 500
    SCF_GUESS RESTART
   &OT 
      ALGORITHM IRAC
      ORTHO_IRAC POLY
      ENERGY_GAP 0.001     
      LINESEARCH 2PNT
      MINIMIZER CG
      PRECONDITIONER FULL_ALL
   &END OT
   &OUTER_SCF  T
      EPS_SCF     1.0000000000000000E-04
      MAX_SCF             500
      OPTIMIZER DIIS
   &END OUTER_SCF
  &END SCF
 &END DFT

 &SUBSYS
  &COORD
    Na      0.000000    0.000000    0.000000
    Cl     -2.810000    0.000000    0.000000
  &END COORD

    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH-q9
      POTENTIAL GTH-PBE-q9
    &END KIND
    &KIND Cl
      BASIS_SET DZVP-MOLOPT-SR-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND

  &CELL
    ABC 5.62 5.62 5.62      
    ALPHA_BETA_GAMMA    90.00000 90.00000 90.00000      
  &END CELL
 &END SUBSYS

&END FORCE_EVAL 

 
  
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-- 
Henrique C. S. Junior

  
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