[CP2K-user] PERIODIC_EFIELD does not work with Mixing

M. Brehm brehmin... at gmail.com
Tue Dec 11 21:12:58 CET 2018


Dear Community,

recently, I noticed that the &PERIODIC_EFIELD section does not seem to work 
with any &MIXING approach. With &OT, it works as expected.

Please find attached a minimal example input file and two log files (one 
with &OT, the other with &MIXING). If mixing is active, I always obtain 
segmentation faults. The attached logfiles were run with a 2017 CP2k 
version, but I observe the same crash with a more recent version from a few 
months ago.

Can you reproduce this behavior? If so: How easy would it be to fix it? It 
would be highly desirable to have a periodic field available with &MIXING, 
as this would enable to compute IR, Raman, VCD, and ROA spectra of bulk 
phase systems which contain semiconducting or metallic parts (where &OT 
fails).

Best regards,
Martin

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&GLOBAL
  PROJECT FieldTest
  RUN_TYPE ENERGY 
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 350
      REL_CUTOFF 40
      NGRIDS 4
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 100 
      EPS_SCF 1.0E-6

      # OT works
      # &OT
      #   PRECONDITIONER FULL_SINGLE_INVERSE
      #   MINIMIZER DIIS
      # &END OT

      # Mixing does not work
      &MIXING
        ALPHA 0.2
      &END MIXING

    &END SCF

    &PERIODIC_EFIELD
      INTENSITY  5.0E-3
      POLARISATION  1.0  0.0  0.0
    &END PERIODIC_EFIELD

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL

    &COORD
      O         -2.03740       -1.21799       -0.08342
      H         -1.06493       -1.04408       -0.02285
      H         -2.37327       -1.07034        0.83692
      O         -1.65042        1.84243        0.07893
      H         -0.72656        1.49786       -0.01029
      H         -2.07086        1.65422       -0.79801
    &END COORD

    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND

    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL



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