[CP2K:9130] cutoff value optimization question

[Evgeniy Gr]

Thank you very much for your advice dear Herr Hutter.

Evgeniy

вторник, 20 июня 2017 г., 15:20:36 UTC+3 пользователь jgh написал:
>
> Hi 
>
> this is a recurring question in this mailing list. Have a look at previous 
> discussions for additional insight. 
>
> The problem is related to the handling of real space grids and the 
> assignment of basis functions to these grids. 
> If you want to see a more or less smooth convergence using the single 
> cutoff value you have to disable multiple 
> grids (NGRIDS 1). 
> An expert usage of multiple grids with special settings of 
> - CUTOFF 
> - REL_CUTOFF 
> - NGRIDS 
> - MULTIGRID_CUTOFF 
> can also be used, but requires insight into the algorithms used. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Evgeniy Gr 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/20/2017 01:04PM 
> Subject: [CP2K:9130] cutoff value optimization question 
>
> Hi! I am a beginner in CP2K and I encountered with such problem: when I 
> carried out the test CUTOFF value optimization in single point mode the 
> total energy has significant changes even at large CUTOFF values (350-500 
> Ry). The REL_CUTOFF value is constant (60 Ry). For test example I chose the 
> small maleimide molecule. I tried to enlarge the cell volume (ABC = 30, 30, 
> 30), but for larger cell I obtained the same picture for TOTAL_E changes. 
> What am I doing wrong? I will be very grateful for your advices. My 
> ultimate goal is to study the mechanisms of organic reactions in a solvent 
> medium by DFT molecular dynamics.CUTOFF (Ry) TOTAL_E 
> 50 -64.842624462853280 
> 150 -66.596463098602229 
> 200 -66.596086697673911 
> 250 -66.593017494126642 
> 300 -66.591148878993607 
> 350 -66.590341443197801 
> 400 -66.590268413708017 
> 450 -66.590267280865888 
> 500 -66.590221265788742 
>
>
> Input File: 
> &GLOBAL 
>   PROJECT maleimide-CUT50 
>   RUN_TYPE ENERGY 
>   PRINT_LEVEL MEDIUM 
> &END GLOBAL 
> &FORCE_EVAL 
>   METHOD Quickstep 
>   &SUBSYS 
>     &KIND C 
>       ELEMENT   C 
>       BASIS_SET DZVP-GTH-q4 
>       POTENTIAL GTH-BP-q4 
>     &END KIND 
>     &KIND N 
>       ELEMENT   N 
>       BASIS_SET DZVP-GTH-q5 
>       POTENTIAL GTH-BP-q5 
>     &END KIND 
>     &KIND O 
>       ELEMENT   O 
>       BASIS_SET DZVP-GTH-q6 
>       POTENTIAL GTH-BP-q6 
>     &END KIND 
>     &KIND H 
>       ELEMENT   H 
>       BASIS_SET DZVP-GTH-q1 
>       POTENTIAL GTH-BP-q1 
>     &END KIND 
>     &CELL 
>       A     15.00000000    0.000000000    0.000000000 
>       B     0.000000000    15.00000000    0.000000000 
>       C     0.000000000    0.000000000    15.00000000 
>     &END CELL 
>     &COORD 
>       C   -1.34450  -0.60000   0.00000 
>       C   -1.34450   0.75700   0.00000 
>       C   -0.02500  -0.91990   0.00000 
>       C   -0.02500   1.07680   0.00000 
>       N    0.91900   0.07840   0.00000 
>       O    0.31260  -2.08220   0.00000 
>       O    0.31270   2.23910   0.00000 
>       H   -2.23620  -1.24920   0.00000 
>       H   -2.23620   1.40620   0.00000 
>       H    1.92530   0.07840   0.00000 
>     &END COORD 
>   &END SUBSYS 
>   &DFT 
>     BASIS_SET_FILE_NAME  GTH_BASIS_SETS 
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS 
>     &QS 
>       EPS_DEFAULT 1.0E-9 
>     &END QS 
>     &MGRID 
>       NGRIDS 4 
>       CUTOFF 50 
>       REL_CUTOFF 60 
>     &END MGRID 
>     &XC 
>       &XC_FUNCTIONAL BP 
>       &END XC_FUNCTIONAL 
>     &END XC 
>     &SCF 
>       SCF_GUESS ATOMIC 
>       EPS_SCF 1.0E-7 
>       MAX_SCF 1 
>       &DIAGONALIZATION  ON 
>         ALGORITHM STANDARD 
>       &END DIAGONALIZATION 
>       &MIXING  T 
>         METHOD BROYDEN_MIXING 
>         ALPHA 0.4 
>         BETA 0.5 
>         NBROYDEN 8 
>       &END MIXING 
>     &END SCF 
>   &END DFT 
>   &PRINT 
>     &TOTAL_NUMBERS ON 
>     &END TOTAL_NUMBERS 
>   &END PRINT 
> &END FORCE_EVAL 
>
> Evgeniy 
>
>
>
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