[CP2K-user] DFT+U calculation with KPOINTS

[Jiapeng Liu]

The error is posted here for a clear check.

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kpoint_transitional.F:49 *
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 ===== Routine Calling Stack ===== 

            8 init_scf_run
            7 qs_energies
            6 qs_forces
            5 cp_eval_at
            4 cp_opt_gopt_step
            3 geoopt_lbfgs
            2 cp_cell_opt
            1 CP2K

On Thursday, November 21, 2019 at 7:50:39 PM UTC+8, Jiapeng Liu wrote:
>
> 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.
> [image: 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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