[CP2K-user] [CP2K:17913] Re: Geometry optimization input

[Shweta Choudhary]

Hi Matt,

I am trying to optimize MoS2 unit-cell of 3 atoms. Here is the input file:
&GLOBAL
  PROJECT HER
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
!
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_FORCE 0.0004
    MAX_ITER 200
    OPTIMIZER CG
  &END GEO_OPT
&END MOTION
!
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME  BASIS
    POTENTIAL_FILE_NAME  POTENTIAL
!
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
!
    &KPOINTS
      SCHEME MONKHORST-PACK 20 20 1
    &END KPOINTS
!
    &MGRID
      CUTOFF 500
      REL_CUTOFF 50
      NGRIDS 4
    &END MGRID
!
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 500
    &END SCF
!
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
!
  &SUBSYS
    &CELL
      A  3.2500000000         0.0000000000         0.0000000000
      B -1.6250000000         2.8145825623         0.0000000000
      C  0.0000000000         0.0000000000         26.1399998665
    &END CELL
!
    &COORD
      S  3.176289905         0.061583069         11.522105932
      S  1.551257458         0.999795990         14.617893843
      Mo -0.073726222        1.937980810         13.069999933
    &END COORD
!
    &KIND Mo
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q14
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

Kindly suggest!
Thankyou

On Thu, Oct 20, 2022 at 10:37 PM Matt Watkins <mattwatkinsuk at gmail.com>
wrote:

> Sorry, what have you tried that does not work?
> If anything doesn't work or at least seem to improve after a few tens of
> steps you might want to check if it makes sense.
> Matt
>
> On Wednesday, 19 October 2022 at 13:38:41 UTC+1 sc131... at gmail.com wrote:
>
>> Hi all,
>>
>> Can anyone provide geometry optimization input with Kpoints. With the
>> input on cp2k.org, I am unable to converge scf even after 1000 steps.
>>
>> Many thanks!
>> Sweta
>>
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