[CP2K-user] CDFT error no OUTER_SCF loop

[Matt Watkins]

I suspect that you need to include a OUTER_SCF section in the SCF section 
as well...? I guess this could be a feature.

On Thursday, June 3, 2021 at 8:59:58 PM UTC+1 li... at gmail.com wrote:

> I'm a new user for CP2K, and trying to run a CDFT calculations on benzene 
> dimer. Please find attached my input file, which has followed closely the 
> CDFT example. I'm running cp2k v7.1.
>
> The following error is encountered
>
> The SCF&OUTER_SCF loop must be present for CDFT calculations.
>
> The scf and outer_scf loops are specified in the input files, so not sure 
> what is missing.
>
> Any help would be appreciated.
>
>
>
> # ====================================================
> # ===== GLOBAL Section  ==============================
> # ====================================================
> &GLOBAL
>   PROJECT cdft1       
> #  RUN_TYPE MD
>   RUN_TYPE ENERGY 
>   PRINT_LEVEL LOW
> #  WALLTIME 35500
> &END GLOBAL
>
>
> # ====================================================
> # ===== FORCE_EVAL Section ===========================
> # ====================================================
> &FORCE_EVAL
>   METHOD Quickstep
>
> # ====================================================
> # ===== DFT Section, Subsection of FORCE_EVAL ========
> # ====================================================
>   &DFT
>     MULTIP 3
>     LSD
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     &MGRID
>       CUTOFF 400
>       NGRIDS 4
>     &END MGRID
>
>     &SCF
>       MAX_SCF 200
>       EPS_SCF 1.0E-6
>       SCF_GUESS ATOMIC
>       &OT
>         MINIMIZER DIIS
>         N_DIIS 7
>       &END OT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>
> # ====================================================
> # ===== CDFT Section, Subsection of FORCE_EVAL/DFT ===
> # ====================================================
>     &QS
>       METHOD GPW
>       &CDFT
>         TYPE_OF_CONSTRAINT BECKE
>         ATOMIC_CHARGES TRUE
>         STRENGTH 1.0
>         TARGET 16
>         &ATOM_GROUP
>           ATOMS 1 2 3 4 5 6 7 8 9 10 11 12
>           COEFF 1 1 1 1 1 1 1 1 1 1  1  1
>           CONSTRAINT_TYPE ALPHA
> #          FRAGMENT_CONSTRAINT TRUE
>         &END ATOM_GROUP
>         &DUMMY_ATOMS
>           ATOMS 13 14 15 16 17 18 19 20 21 22 23 24
>         &END DUMMY_ATOMS
>         &OUTER_SCF ON 
>           TYPE CDFT_CONSTRAINT 
>           MAX_SCF 200
>           OPTIMIZER NEWTON_LS
>           &CDFT_OPT 
>             CONTINUE_LS TRUE 
>           &END CDFT_OPT
>         &END  
>         &BECKE_CONSTRAINT
>           ADJUST_SIZE FALSE
>           CUTOFF_TYPE ELEMENT
>           ELEMENT_CUTOFF 6.0 
>           CAVITY_CONFINE TRUE
>           CAVITY_SHAPE VDW
>           EPS_CAVITY 1.0E-7
>           IN_MEMORY TRUE
>           SHOULD_SKIP TRUE
>         &END BECKE_CONSTRAINT
>         &PROGRAM_RUN_INFO ON 
>           &EACH
>             QS_SCF 1
>           &END EACH
>           COMMON_ITERATION_LEVELS 2
>           ADD_LAST NUMERIC
>           FILENAME test_out.out
>         &END 
>       &END CDFT
>     &END QS
>   &END DFT
>  
>
> # ====================================================
> # ===== SUBSYS Section, Subsection of Force Eval =====
> # ====================================================
>   &SUBSYS
>     &CELL
>       ABC [angstrom] 30.0 30.0 30.0
>       PERIODIC NONE
>     &END CELL
>     &TOPOLOGY
>       COORDINATE XYZ
>       COORD_FILE_NAME ./benzene.xyz    
>       &CENTER_COORDINATES
>       &END
>     &END TOPOLOGY
>     &KIND C
>        BASIS_SET DZVP-MOLOPT-GTH-q4
> #      BASIS_SET TZV2P-GTH
>        POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND H
>        BASIS_SET DZVP-MOLOPT-GTH-q1
> #      BASIS_SET TZV2P-GTH
>        POTENTIAL GTH-PBE-q1
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
>
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