[CP2K-user] CDFT error no OUTER_SCF loop

[Yun Liu]

Thank you very much for the suggestions. I tried that and the following 
error is raised instead.

CDFT constraints must be defined in QS&CDFT

I think these constraints have been defined in the correct subsection. 

On Monday, 7 June 2021 at 18:07:19 UTC+1 mat... at gmail.com wrote:

> 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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