[CP2K-user] [CP2K:14782] Re: High cutoff for Force Converage

[Lucas Lodeiro]

Hi Hedley,

Typically forces are more difficult to converge. Forces are more sensitive
to convergence parameters, and are affected by "noise" in the derivation.
Have you tried to decrease the EPS_SCF? Maybe 5E-6 is not sufficient to
ensure a free noise force... 1E-7 or 1E-8 could be useful to smooth the
force profile respect to cutoff. And the XC_GRID subsection could be useful.

Regards - Lucas Lodeiro

El lun, 15 feb 2021 a las 23:57, Hedley Dong (<dmh19... at gmail.com>)
escribió:

> [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
>>
>> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/8485d638-b1d6-4586-b761-fe0193384ac4n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/8485d638-b1d6-4586-b761-fe0193384ac4n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210216/9e780ac2/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/20210216/9e780ac2/attachment.png>