[CP2K-user] CDFT error no OUTER_SCF loop

[Yun Liu]

Thank you very much for the suggestions. I will have a look at the input 
files again.

On Tuesday, 8 June 2021 at 13:23:45 UTC+1 mat... at gmail.com wrote:

>
> 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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