[CP2K-user] [CP2K:12523] DFT+U calculation with KPOINTS

[Krack Matthias (PSI)]

Hi

The error message is quite clear. You selected a combination of input options/methods which is not available with cp2k 5.1, e.g. k points are not implemented for DFT+U and there might be other options that are not implemented with k points, too. That’s also the case for the current cp2k development version.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Jiapeng Liu
Sent: Donnerstag, 21. November 2019 12:51
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12523] DFT+U calculation with KPOINTS

Dear CP2K users,

I would like to perform a DFT+U calculation with LaFeO3 perovskite. However, I have met the following error for KPOINTS setting and I am not sure where is the problem from. Could you kindly help me with this? It would be significantly appreciated for your help.

Another question is that is it ok to set two BASIS_SET_FILE_NAME within one input file, as I checked that there is no basis set for La in the BASIS_MOLOPT file.

For your reference, I run this calculation on my laptop with cp2k.popt version 5.1. I also attach the input file here for your information. Thanks.
[WeChat Screenshot_20191121194541.png]

!*************************GLOBAL SETTINGS**********************************
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT_NAME lfo_rlx
  RUN_TYPE CELL_OPT
  SAVE_MEM T
&END GLOBAL

!*************************MOTION SETTINGS**********************************
&MOTION
  &CELL_OPT
    OPTIMIZER LBFGS
    TYPE DIRECT_CELL_OPT
  &END CELL_OPT
&END MOTION

!************************FORCE_EVAL SETTINGS********************************
&FORCE_EVAL
  STRESS_TENSOR ANALYTICAL
  METHOD QS
!********************FORCE_EVAL -> DFT SETTINGS*****************************
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    UKS T
    CHARGE 0
    PLUS_U_METHOD MULLIKEN
!****************FORCE_EVAL -> DFT -> SCF SETTINGS**************************
    &SCF
      ADDED_MOS 100
      MAX_SCF 200
      EPS_SCF 1.0E-6
      SCF_GUESS RESTART
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &OUTER_SCF
        EPS_SCF 1.0E-5
        MAX_SCF 5
      &END OUTER_SCF
      &SMEAR T
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &MIXING T
        METHOD PULAY_MIXING
        ALPHA 0.1
        BETA [bohr^-1] 0.001
        NMIXING 5
        NBUFFER 8
      &END MIXING
    &END SCF
!****************FORCE_EVAL -> DFT -> QS SETTINGS***************************
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION USE_GUESS
      METHOD GAPW
    &END QS
!***************FORCE_EVAL -> DFT -> GRID SETTINGS**************************
    &MGRID
      NGRIDS 5
      CUTOFF [Ry] 600
      REL_CUTOFF [Ry] 60
    &END MGRID
!*****************FORCE_EVAL -> DFT -> XC SETTINGS**************************
    &XC
      FUNCTIONAL_ROUTINE NEW
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
!***************FORCE_EVAL -> DFT -> POISSON SETTINGS************************
    &POISSON
      POISSON_SOLVER PERIODIC
      PERIODIC XYZ
    &END POISSON
!***************FORCE_EVAL -> DFT -> KPOINTS SETTINGS************************
    &KPOINTS
      SCHEME  MONKHORST-PACK  2  2  2
      FULL_GRID  .TRUE.
    &END KPOINTS
  &END DFT
!********************FORCE_EVAL -> SUBSYS SETTINGS***************************
  &SUBSYS
    &CELL
      ABC [angstrom] 7.91435 7.91435 7.91435
      ALPHA_BETA_GAMMA [deg] 90 90 90
      PERIODIC XYZ
    &END CELL
    &KIND La
      ELEMENT La
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND Fe
      ELEMENT Fe
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q16
      MAGNETIZATION 2.0
      &DFT_PLUS_U T
        L 2
        U_MINUS_J [eV] 5.3
      &END DFT_PLUS_U
    &END KIND
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &TOPOLOGY
      COORD_FILE_NAME lfo_222.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
  &END SUBSYS

!********************FORCE_EVAL -> PRINT SETTINGS****************************
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
&END FORCE_EVAL


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