wB97X-rV with ADMM

[Nico Holmberg]

Hi,

You are seeing the error because the selected default XC functional for the 
ADMM correction 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html#list_EXCH_CORRECTION_FUNC> 
is not compatible with the HFX potential type MIX_CL. The default ADMM 
correction currently supports only the following potential types: COULOUMB, 
TRUNCATED and SHORT. You can bypass the problem by setting EXCH_CORRECTION_FUNC 
to e.g. BECKE88X. 

Couple of notes:

   - Your system is periodic and you should switch to a truncated potential 
   with a reasonable cutoff radius (i.e. MIX_CL_TRUNC). I have no idea whether 
   this makes sense with wB97X.
   - ADMM has not been validated for wB97X and you need to carefully test 
   the method before proceeding.
   - Without seeing what your actual system is, do you need standard 
   diagonalization or could you use OT? 
   

- Nico



keskiviikko 21. maaliskuuta 2018 7.27.21 UTC+2 huy pham kirjoitti:
>
> Dear All,
>
> I am trying to run the single point energy calculation using wB97X(-rV) 
> functional. However I got an error and I don't know how to deal with it:
>
>  *******************************************************************************
>  *   
> ___                                                                       *
>  *  /   
> \                                                                      *
>  * 
> [ABORT]                                                                     
> *
>  *  
> \___/                                                                      *
>  *    
> |                                                                        *
>  *  
> O/|                                                                        *
>  * /| 
> |                                                                        *
>  * / \                                                    
> hfx_admm_utils.F:695 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             8 hfx_admm_init
>             7 qs_ks_build_kohn_sham_matrix
>             6 rebuild_ks_matrix
>             5 qs_ks_update_qs_env
>             4 scf_env_do_scf_inner_loop
>             3 scf_env_do_scf
>             2 qs_energies
>             1 CP2K
>
> Probably the error is for the initialization with Auxiliary Density Matrix 
> Methods. I tried to change different ADMM_PURIFICATION_METHOD but it 
> doesn't help.
> Could you please give me any suggestion on what I should change in the 
> input file?
>
> Thanks,
> Huy
>
> Please see the input below (only for wB97X)
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT 
>     BASIS_SET_FILE_NAME BASIS_ADMM 
>     BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS 
>
>     &MGRID
>       CUTOFF 600
>     &END MGRID
>
>     &QS
>       EPS_DEFAULT 1.0E-13
>       EXTRAPOLATION ASPC 
>       EXTRAPOLATION_ORDER 2
>     &END QS
>    
>     &AUXILIARY_DENSITY_MATRIX_METHOD
>       ADMM_PURIFICATION_METHOD CAUCHY
>     &END
>
>     &SCF 
>        SCF_GUESS  RESTART 
>        EPS_SCF 3.0E-7 
>        MAX_SCF 500 
>        ADDED_MOS 500 
>        CHOLESKY INVERSE 
>        &SMEAR  ON 
>          METHOD FERMI_DIRAC 
>          ELECTRONIC_TEMPERATURE [K] 300 
>        &END SMEAR 
>        &DIAGONALIZATION 
>           ALGORITHM STANDARD 
>        &END DIAGONALIZATION
>        &MIXING 
>            METHOD  DIRECT_P_MIXING
>            ALPHA   0.3 
>            BETA    1.5 
>            NBROYDEN  16 
>        &END 
>
>      &END SCF 
>
>    &XC   
>      &XC_FUNCTIONAL
>         &BECKE97
>             PARAMETRIZATION  wB97X-V
>             SCALE_X 1.0
>             SCALE_C 1.0
>         &END 
>      &END XC_FUNCTIONAL
>       &HF
>         &SCREENING
>           EPS_SCHWARZ 1.0E-7
>           SCREEN_ON_INITIAL_P TRUE
>         &END
>         &MEMORY
>           MAX_MEMORY 10000
>           EPS_STORAGE_SCALING 0.1
>         &END
>         &INTERACTION_POTENTIAL
>           OMEGA 0.3
>           SCALE_LONGRANGE 0.833
>           SCALE_COULOMB 0.167
>           POTENTIAL_TYPE MIX_CL
>           CUTOFF_RADIUS 6.0
>           T_C_G_DATA t_c_g.dat
>         &END
>         FRACTION 0.167
>       &END
>
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 12.3250085893  12.3250085893  25.0
>       ALPHA_BETA_GAMMA 90.0 90.0 120.0
>     &END CELL
>
>     &TOPOLOGY
>       COORD_FILE_NAME file.xyz
>       COORD_FILE_FORMAT XYZ
>     &END
>
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-GTH
>       AUX_FIT_BASIS_SET  FIT3
>       POTENTIAL GTH-PBE-q6 
>     &END KIND
>
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-GTH
>       AUX_FIT_BASIS_SET  FIT3
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-GTH
>       AUX_FIT_BASIS_SET  FIT3
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>
>   &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT WG
>   RUN_TYPE ENERGY 
>   PRINT_LEVEL medium 
> &END GLOBAL
>
>
>
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