[CP2K-user] CDFT error no OUTER_SCF loop

[Matt Watkins]

Not sure I'm afraid.
You can look at examples in the regtests to figure out what the syntax has 
to be
https://github.com/cp2k/cp2k/tree/master/tests/QS/regtest-cdft-1 
for instance (other cdft folders are there too)
Matt

On Tuesday, June 8, 2021 at 9:10:50 AM UTC+1 li... at gmail.com wrote:

> 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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