[CP2K-user] High cutoff for Force Converage

[Hedley Dong]

[image: 1.PNG]

在2021年2月16日星期二 UTC+8 上午10:44:48<Hedley Dong> 写道：

> &GLOBAL
> PROJECT DPGEN
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR ANALYTICAL
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> CHARGE 0
> UKS T
> MULTIPLICITY 1
> &MGRID
> CUTOFF 350
> REL_CUTOFF 50
> NGRIDS 4
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 5.0E-6
> MAX_SCF 300
> &OT
> PRECONDITIONER FULL_SINGLE_INVERSE
> MINIMIZER DIIS
> &END OT
> &OUTER_SCF ON
> MAX_SCF 4
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &vdw_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> PARAMETER_FILE_NAME dftd3.dat
> REFERENCE_FUNCTIONAL PBE
> R_CUTOFF 15.
> &END PAIR_POTENTIAL
> &END vdw_POTENTIAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> A 7.552 0.    0.   
> B 0.    7.552 0.   
> C  0.     0.    18.972
> &END CELL
> &COORD
> @include coord.xyz
> &END COORD
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q6
> &END
> &KIND Ti
> POTENTIAL GTH-PBE-q12
> BASIS_SET DZVP-MOLOPT-SR-GTH
> &DFT_PLUS_U
> EPS_U_RAMPING 1.0E-3
> U_RAMPING [eV] 1
> L 2
> U_MINUS_J [eV] 5
> &END DFT_PLUS_U
> &END
> &END SUBSYS
> &PRINT
> &FORCES ON
> &END FORCES
> &STRESS_TENSOR ON
> &END STRESS_TENSOR
> &END PRINT
> &END FORCE_EVAL
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210215/43f8418e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1.PNG
Type: image/png
Size: 28744 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210215/43f8418e/attachment.png>