[CP2K-user] [CP2K:21645] Re: DD-CAM in CP2k

Frederick Stein f.stein at hzdr.de
Wed Jul 9 12:55:09 UTC 2025
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Dear Michele,
You use pseudopotentials optimized for PBE but you need pseudopotentials 
optimized for hybrid functionals. If there are none in the files you 
provide to CP2K, check out POTENTIAL_UZH in the data directory.
Best,
Frederick

Michele Loriso schrieb am Mittwoch, 9. Juli 2025 um 14:47:52 UTC+2:

> Dear Frederick, many thanks for your quick answer! 
> Following your suggestion, we modified our input file as reported below 
> and obtained a 0.09 eV for the HOMO-LUMO gap. 
> For the sake of completeness, we already obtained an HOMO-LUMO gap of 2.77 
> eV using a KPBE functional, and we were expecting 
> a value close to 3.4 eV (as reported in this work: 
> https://www.nature.com/articles/s41524-023-01064-x/tables/2).
>
> !&END EXT_RESTART
> &FORCE_EVAL
>   METHOD         Quickstep
> !  STRESS_TENSOR  ANALYTICAL
> !  &PRINT
> !    &STRESS_TENSOR
> !    &END STRESS_TENSOR
> !  &END PRINT
>   &DFT
>             BASIS_SET_FILE_NAME 
> /g100_work/IscrC_MHP-DEF/BASIS/BASIS_MOLOPT.txt
>             POTENTIAL_FILE_NAME 
> /g100_work/IscrC_MHP-DEF/BASIS/GTH_POTENTIALS.txt
>             BASIS_SET_FILE_NAME 
> /g100_work/IscrC_MHP-DEF/BASIS/BASIS_ADMM_MOLOPT.txt
>             BASIS_SET_FILE_NAME 
> /g100_work/IscrC_MHP-DEF/BASIS/BASIS_ADMM.txt
>             WFN_RESTART_FILE_NAME ./ZnO-KPBE-RESTART.wfn
> !   CHARGE -1
> !    UKS T
>     &MGRID
>       CUTOFF       600
>       REL_CUTOFF    60
>     &END MGRID
>     &QS
>     &END QS
>     &SCF
>       SCF_GUESS  RESTART
>       MAX_SCF    50
>       &OT
>         MINIMIZER       CG
>         PRECONDITIONER  FULL_SINGLE_INVERSE
>       &END
>       &OUTER_SCF
>         MAX_SCF  50
>       &END
> !      &PRINT
> !        &RESTART OFF
> !        &END
> !      &END
>     &END SCF
>     &AUXILIARY_DENSITY_MATRIX_METHOD
>         METHOD BASIS_PROJECTION
>         ADMM_PURIFICATION_METHOD MO_DIAG
>      &END AUXILIARY_DENSITY_MATRIX_METHOD
>     &PRINT
> !       &MO LOW
> !          EIGENVALUES
> !          &EACH
> !              QS_SCF 0
> !          &END EACH
> !       &END MO
>        &MO_CUBES
>         NHOMO 1
>        NLUMO 1
> !        WRITE_CUBE
> !         &EACH
> !          MD 50
> !         &END EACH
>       &END MO_CUBES
> !       &TOT_DENSITY_CUBE
> !       &END
>     &END PRINT
> &XC
> &XC_FUNCTIONAL
>         &HYB_GGA_XC_CAM_PBEH
>
>           _OMEGA 0.75          ! Range-separation parameter (in Bohr⁻¹)
>           _ALPHA 1.00           ! Short-range HF exchange
>
>           _BETA  0.20           ! Long-range HF exchange
>         &END HYB_GGA_XC_CAM_PBEH
>  &END XC_FUNCTIONAL
> &HF
> &SCREENING
> EPS_SCHWARZ 1.0E-6
> SCREEN_ON_INITIAL_P FALSE
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE MIX_CL_TRUNC
> OMEGA 0.75
> CUTOFF_RADIUS 5.5
> SCALE_COULOMB  1.00
> SCALE_LONGRANGE -0.80
>
> T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat
> &END INTERACTION_POTENTIAL
> &MEMORY
> MAX_MEMORY 3600
> EPS_STORAGE_SCALING 0.1
> &END MEMORY
> FRACTION 1.0
> &END HF
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC  12.880 12.880 15.600
>       ALPHA_BETA_GAMMA 90.0 90.0 120.0
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME  ./ZnO-opt.xyz
>       COORD_FILE_FORMAT xyz
>     &END TOPOLOGY
>     &KIND Zn
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q12
>       BASIS_SET AUX_FIT cFIT9
>       POTENTIAL GTH-PBE-q12
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q6
>       BASIS_SET AUX_FIT cFIT3
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> ! &MD
> !    STEPS        50000000
> !    TIMESTEP     1.00
> !    TEMPERATURE  300
> !    ENSEMBLE     NVT
> !    &THERMOSTAT
> !      REGION MASSIVE
> !      TYPE NOSE
> !      &NOSE
> !        TIMECON  16.68
> !      &END NOSE
> !    &END THERMOSTAT
> !    &BAROSTAT
> !      PRESSURE  0.0
> !      TIMECON   300
> !    &END BAROSTAT
> !  &END MD
> !  &PRINT
> !   &TRAJECTORY
> !     &EACH
> !       MD 1
> !     &END EACH
> !   &END TRAJECTORY
> !   &CELL
> !     &EACH
> !       MD 1
> !     &END EACH
> !   &END CELL
> !   &VELOCITIES OFF
> !   &END VELOCITIES
> !   &FORCES OFF
> !   &END FORCES
> !   &RESTART_HISTORY
> !     &EACH
> !       MD 500
> !     &END EACH
> !   &END RESTART_HISTORY
> !   &RESTART
> !     BACKUP_COPIES 3
> !     &EACH
> !       MD 1
> !     &END EACH
> !   &END RESTART
> !  &END PRINT
> &GEO_OPT
>   OPTIMIZER BFGS
>     &BFGS
>      TRUST_RADIUS 0.1
>     &END
> &END GEO_OPT
> &END MOTION
> &GLOBAL
>   PROJECT      ZnO-DDCAM
>   RUN_TYPE     WFN_OPT
>   PRINT_LEVEL  LOW
> &END GLOBAL
> Il giorno mercoledì 9 luglio 2025 alle 14:22:06 UTC+2 Frederick Stein ha 
> scritto:
>
>> Dear Michele,
>> Because you are interested in a range-separated hybrid functional, you 
>> have to setup the HF section accordingly (CP2K does not do that 
>> automatically, see https://www.cp2k.org/_media/events:2019_ghent:admm.pdf 
>> or https://github.com/cp2k/cp2k/tree/master/data/xc_section for more 
>> inspiration). Beware that you need to convert the 
>> short-range/long-range-split to a Coulomb/long-range split. Your HF section 
>> should look as follows
>> &HF
>> &INTERACTION_POTENTIAL
>> POTENTIAL_TYPE MIXED_CL_TRUNC
>> OMEGA 0.75
>> # the same as the amount of HF short-range exchange
>> SCALE_COULOMB 1.0
>> # the same as the amount of long-range MINUS the amount of short-range 
>> exchange
>> SCALE_LONGRANGE -0.8
>> # A bit less than half of the distance to the nearest neighbor
>> CUTOFF_RADIUS 5.5
>> T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat 
>> &END
>> <your other options>
>> &END HF
>>
>> HTH,
>> Frederick
>> Michele Loriso schrieb am Mittwoch, 9. Juli 2025 um 14:04:56 UTC+2:
>>
>>> Dear CP2k community, 
>>> our team is currently performing geometry optimizations and single 
>>> points on several zinc(II) bulks, and using v. 10.0.
>>> While attempting to run geo_opts and wfn_opts using a DD-CAM functional 
>>> (reported below the input file), we obtained an absurd value for the 
>>> HOMO-LUMO gap (ca. 9 eV) of ZnO.
>>> May I ask you for an advice in assemblying the input file?
>>> Thanks in advance!
>>>
>>> &XC
>>>  &XC_FUNCTIONAL
>>>         &HYB_GGA_XC_CAM_PBEH
>>>           SCALE 0.0         
>>>           _OMEGA 0.75          ! Range-separation parameter (in Bohr⁻¹)
>>>           _ALPHA 1.0           ! Short-range HF exchange
>>>           _BETA 0.20           ! Long-range HF exchange
>>>         &END HYB_GGA_XC_CAM_PBEH
>>>  &END XC_FUNCTIONAL
>>> &HF
>>> &SCREENING
>>> EPS_SCHWARZ 1.0E-6
>>> SCREEN_ON_INITIAL_P FALSE
>>> &END SCREENING
>>> &INTERACTION_POTENTIAL
>>> POTENTIAL_TYPE TRUNCATED
>>> CUTOFF_RADIUS 5.5
>>> T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat
>>> &END INTERACTION_POTENTIAL
>>> &MEMORY
>>> MAX_MEMORY 3600
>>> EPS_STORAGE_SCALING 0.1
>>> &END MEMORY
>>>
>>> &END HF
>>>     &END XC
>>>
>>

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