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

[Jiapeng Liu]

Dear Matthias,

Thanks for your reply, it also explains why no error occurs when I remove 
the KPOINTS setting. For my other question, is it ok to repeat two 
BASIS_SET_FILE_NAME parameters there, and can you kindly help me check if 
my input is ok for DFT+U calculations? Thanks for your kind help.

Regards,
Jiapeng

On Thursday, November 21, 2019 at 9:18:09 PM UTC+8, Matthias Krack wrote:
>
> 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:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Jiapeng Liu
> *Sent:* Donnerstag, 21. November 2019 12:51
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *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.
>
> [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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