[CP2K-user] [CP2K:18320] PBE0/ADMM single point error - Automatic basis set generation not activated

[Quentin Pessemesse]

Thank you kindly for your help, I missed this typo.
Best,
Quentin
Le vendredi 13 janvier 2023 à 14:45:14 UTC+1, jgh a écrit :

> Hi
>
> check your typos in the input file --> AUX-FIT instead of AUX_FIT
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Quentin Pessemesse <q.pess... at gmail.com>
> Sent: Friday, January 13, 2023 2:34 PM
> To: cp2k
> Subject: [CP2K:18318] PBE0/ADMM single point error - Automatic basis set 
> generation not activated
>
> Hello,
> I am trying to run a single point with a hybrid functional and the ADMM 
> method. When i use ADMM with AUX_FIT basis sets, I get this error:
> Automatic basis set generation not activated
> I do not want to generate any basis set basis sets, not generate them so I 
> do not know how to proceed. Could anyone please help me ? Below is the 
> FORCE_EVAL section of my input.
> Best,
> Quentin P.
> Univ Lyon 1
>
> &FORCE_EVAL
> METHOD QS
>
> &DFT
> LSD
> BASIS_SET_FILE_NAME ${BASIS_FILE}
> BASIS_SET_FILE_NAME ./BASIS_ADMM_PBE0
> POTENTIAL_FILE_NAME ${POTENTIAL_FILE}
> RESTART_FILE_NAME ./${PROJECT}-PBE-RESTART.wfn
> CHARGE ${CHARGE}
> MULTIPLICITY ${MULTIPLICITY}
>
> &MGRID
> NGRIDS ${PW_NG}
> CUTOFF ${PW_CUTOFF}
> REL_CUTOFF ${PW_REL_CUTOFF}
> &END MGRID
>
> &QS
> EPS_DEFAULT ${EPS_DEF}
> EPS_PGF_ORB 1.0E-32
> EXTRAPOLATION ${EXTRAPOLATION}
> EXTRAPOLATION_ORDER ${EXTRAPOLATION_ORDER}
> &END QS
>
> &SCF
> SCF_GUESS ${GUESS}
> EPS_SCF ${EPSSCF}
> MAX_SCF ${MAX_SCF_IN}
> ADDED_MOS ${ADDED_MOS}
> CHOLESKY INVERSE
>
> @if ${SMEAR_MIX_YN} == 1
>
> &SMEAR
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] ${MD_T}
> &END SMEAR
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.04
> BETA 1.5
> NBROYDEN 8
> &END
>
> @endif
>
> &PRINT
> &RESTART
> &EACH
> QS_SCF 50
> &END
> ADD_LAST NUMERIC
> &END
> &END
>
> &END SCF
>
> &AUXILIARY_DENSITY_MATRIX_METHOD
> METHOD BLOCKED_PROJECTION
> ADMM_PURIFICATION_METHOD NONE
> &END AUXILIARY_DENSITY_MATRIX_METHOD
>
> &XC
>
> &XC_FUNCTIONAL PBE0
> &PBE
> SCALE_X 0.75 #75 % GGA Exchange
> SCALE_C 1.0 #100 % GGA Correlation
> PARAMETRIZATION REVPBE
> &END PBE
> &END XC_FUNCTIONAL
>
> &HF
> FRACTION 0.25 #25 % HF Exchange
> &SCREENING
> EPS_SCHWARZ 1.0E-6 #Ignore contributions smaller than 1.0E-6
> SCREEN_ON_INITIAL_P TRUE
> &END SCREENING
>
> &MEMORY
> MAX_MEMORY 3500
> EPS_STORAGE_SCALING 0.1
> &END MEMORY
>
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 9.0
> T_C_G_DATA ./t_c_g.dat
> &END INTERACTION_POTENTIAL
>
> &END HF
>
> &XC_GRID
> XC_SMOOTH_RHO NN50
> XC_DERIV NN50_SMOOTH
> &END
>
> @if ${D3_YN} == 1
>
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> CALCULATE_C9_TERM .FALSE.
> REFERENCE_C9_TERM .TRUE.
> PARAMETER_FILE_NAME ./dftd3.dat
> REFERENCE_FUNCTIONAL PBE0
> R_CUTOFF [angstrom] 24.
> EPS_CN 1.0E-6
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
>
> @endif
>
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC ${CELL_SIZE_XYZ}
> MULTIPLE_UNIT_CELL 1 1 1
> &END CELL
>
> &TOPOLOGY
> COORD_FILE_NAME ${PROJECT}.xyz
> COORDINATE XYZ
> CONNECTIVITY OFF
> &END TOPOLOGY
>
>
> &KIND Ni
> BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q18
> BASIS_SET AUX_FIT admm-dzp-q18
> POTENTIAL GTH-PBE0-q18
> &END KIND
>
> &KIND C
> BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q4
> BASIS_SET AUX-FIT admm-dzp-q4
> POTENTIAL GTH-PBE0-q4
> &END KIND
>
> &KIND N
> BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q5
> BASIS_SET AUX-FIT admm-dzp-q5
> POTENTIAL GTH-PBE0-q5
> &END KIND
>
> &KIND H
> BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q1
> BASIS_SET AUX-FIT admm-dzp-q1
> POTENTIAL GTH-PBE0-q1
> &END KIND
>
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/12d79cf5-5eb6-4f18-93c6-0862d3074127n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/12d79cf5-5eb6-4f18-93c6-0862d3074127n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9ad3452d-f25c-4e73-a0ef-d32c72fe3fd9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230113/79766437/attachment.htm>