[CP2K:7424] I need help for HSE-functional calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Feb 12 11:08:38 CET 2016


Hi

this warning is related to a problem described in detail in

M. Guidon et al J. Chem. Theory Comput. 2009, 5, 3010–3021

Your options are:

1) ignore it and hope your numerics is OK, very well possible as 
   you are using a small ADMM basis

2) go to a larger simulation box

3) Switch to the truncated PBE0 functional as described in the paper.

Also have a look at the different integral screening options in
order to make the calculation more stable.

regards

Juerg

--------------------------------------------------------------
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: cp... at googlegroups.com
From: Apostolidou Christina 
Sent by: cp... at googlegroups.com
Date: 02/12/2016 10:03AM
Subject: [CP2K:7424] I need help for HSE-functional calculation

Dear cp2k developers,

Please help me.

I am trying to perform an AIMD-calculation with the HSE-functional.

I get the following warning:

 *** 15:27:23 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic ***
 *** Hartree Fock calculation requested with use of a truncated or       ***
 *** shortrange potential. The cutoff radius is larger than half the     ***
 *** minimal cell dimension. This may lead to unphysical total energies. ***
 *** Reduce the cutoff radius in order to avoid possible problems.       ***
 *** hfx_types.F line 1448   

This is my input:

&GLOBAL
 PROJECT auxpothse_funco19
 RUN_TYPE MD
 PRINT_LEVEL LOW
 FFTW_PLAN_TYPE PATIENT
&END GLOBAL

&FORCE_EVAL
 &DFT
  BASIS_SET_FILE_NAME BASIS_ALL
  POTENTIAL_FILE_NAME POTENTIAL
 UKS
 multiplicity 2
  &MGRID
   CUTOFF 280
   REL_CUTOFF 40
   NGRIDS 5
  &END
 &QS
   EPS_FILTER_MATRIX 1.0E-12
   EPS_PGF_ORB 1.0E-12
  &END
 &AUXILIARY_DENSITY_MATRIX_METHOD
   METHOD BASIS_PROJECTION
   ADMM_PURIFICATION_METHOD MO_DIAG
  &END
  &SCF
   SCF_GUESS ATOMIC
#  SCF_GUESS RESTART
   MAX_SCF 1000
   EPS_SCF 1.0E-5
   &OT
    MINIMIZER CG
    PRECONDITIONER FULL_ALL
 ENERGY_GAP 0.002
   &END
   &OUTER_SCF
    EPS_SCF 1.0E-5
    MAX_SCF 20
   &END
  &END
#  &LOCALIZE
#   METHOD CRAZY
#   MAX_ITER 2000
#   USE_HISTORY
#   &PRINT
#    &WANNIER_CENTERS 
#     &EACH
#      MD 8
#     &END
#     IONS+CENTERS
#     FILENAME =ohradikal-wannier.xyz
#    &END
#   &END
#  &END
 &XC
 &XC_FUNCTIONAL
  &XWPBE
     SCALE_X -0.25
     SCALE_X0 1.0
     OMEGA 0.2
   &END
   &PBE
      SCALE_X 0.0
      SCALE_C 1.0
   &END PBE
 &END XC_FUNCTIONAL
 &XC_GRID
    XC_DERIV NN10_SMOOTH
    XC_SMOOTH_RHO NN10
   &END
  &HF
   &INTERACTION_POTENTIAL
    POTENTIAL_TYPE SHORTRANGE
    OMEGA 0.19
    &END
       &SCREENING
          EPS_SCHWARZ 1.0E-10
        &END
       FRACTION 0.25
      &END
   &VDW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
     TYPE DFTD3
     PARAMETER_FILE_NAME dftd3.dat
     REFERENCE_FUNCTIONAL PBE
    &END
   &END
  &END
#  &PRINT
#   &E_DENSITY_CUBE
#    &EACH
#     MD 8
#    &END
#    FILENAME =Phenol-density.cube
#    APPEND
#    STRIDE 2 2 2
#   &END
#  &END
 &END

 &SUBSYS
  &CELL
   ABC 9.988226 9.988226 9.988226
  &END
  &COORD             
 &END
  &KIND H
   BASIS_SET DZVP-MOLOPT-SR-GTH
  AUX_FIT_BASIS_SET cFIT3 
   POTENTIAL GTH-PBE-q1
  &END
#  &KIND C
#   BASIS_SET DZVP-MOLOPT-SR-GTH
#   POTENTIAL GTH-B3LYP-q4
#  &END
  &KIND O
   BASIS_SET DZVP-MOLOPT-SR-GTH
   AUX_FIT_BASIS_SET cFIT3
   POTENTIAL GTH-PBE-q6
  &END
 &END
&END

&MOTION
 &MD
  ENSEMBLE NVT
  STEPS 10000
  TIMESTEP 0.5
  &THERMOSTAT
   TYPE NOSE
   REGION MASSIVE
   &NOSE
    TIMECON 10
   &END
  &END
  TEMPERATURE 370.15
 &END
 &PRINT
  &RESTART
   &EACH
    MD 1
   &END
  &END
 &END
&END

#&EXT_RESTART
# RESTART_FILE_NAME -1.restart
# RESTART_THERMOSTAT F
#&END


I
 tried also to vary the cutoff-radii in the SE-Section: There are the 
following subsections in which you can define the cutoff-radius: 
COULOMB, EXCHANGE, SCREENING, LR_CORRECTION. (I tried it also with very small cutoff-radii)

Nothing helps!
Does anyone has another idea or knows this problem?
Maybe I forgot one keyword which defines the cutoff-radius?

I
 need to take the HSE06 functional because I need the screened exchange 
in combination with the MIC in order to calculate my system as a 
condensed phase. 

Thank you!

Best regards

Christina Apostolidou



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