[CP2K:3134] Iron surface

[carlo antonio pignedoli]

Ciao Marcello,
you have also the
DZVP-MOLOPT-SR-GTH
I frequently use the MOLOPT-SR-GTH basis sets for metals and I use CG
for the SCF.

I will send you a simple template input from mines let me know wether
it works or not

Ciao

Carlo
On Tue, Mar 8, 2011 at 5:28 PM, marcello <rosini.... at gmail.com> wrote:
> Hallo everybody...
> I am new to cp2k so forgive if I my questions may sound silly...
> After some succesfull calculations on smaller systems I am trying to
> setup the simulation of a Fe surface, but my calculation does not
> converge. Actually the scf cycle does not converge
>
> Q1- The basis for Fe is the only one I found on the CP2k source
> tree... is it correct to mix PADE basis with PBE potential and XC?
> Q2- Are the parameters controlling the scf correct? I cannot manage
> them to obtain convergence...
> Q3- is the dimension of the surface too small for a metal?
> Q4- does anyone have some suggestion/basis-set/potential for my
> system?
>
> Thanks in advance to everybody
> Marcello
>
> ----------------
> this is my input:
>
> &GLOBAL
>  RUN_TYPE GEO_OPT
> &END GLOBAL
> !
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    BASIS_SET_FILE_NAME MIOBASIS
>    POTENTIAL_FILE_NAME MIOPOT
>    LSD
>    &MGRID
>      CUTOFF 240
>    &END MGRID
>    &QS
>      EPS_DEFAULT 1.0E-14
>      EXTRAPOLATION PS
>    &END QS
>    &SCF
>      EPS_SCF 4.0E-7
>      SCF_GUESS atomic
>      MAX_SCF 500
>      CHOLESKY INVERSE
>      ADDED_MOS 120 120
>      &DIAGONALIZATION on
>        ALGORITHM standard
>      &END DIAGONALIZATION
>      &MIXING on
>        METHOD broyden_mixing
>        ALPHA 0.05
>        BETA 1.5
>        NBROYDEN 8
>      &END MIXING
>      &SMEAR on
>         METHOD energy_window
>         WINDOW_SIZE [Ry] 0.02
>      &END SMEAR
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL pbe
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>      A 8.06666835 -5.70399589   0.0
>      B 8.06666835  5.70399589   0.0
>      C 0.0         0.0         28.23
>      PERIODIC XYZ
>    &END CELL
>    &COORD
>   Fe   12.10000000   -0.00000315    8.05240000
>   Fe   10.08330000    1.42600000    8.05240000
>   Fe   10.08330000   -1.42600000    8.05240000
>   Fe    8.06667000    0.00000088    8.05240000
>   Fe    8.06667000   -2.85200000    8.05240000
>   Fe    8.06667000    2.85199000    8.05240000
>   Fe    6.05000000    4.27800000    8.05240000
>   Fe    6.05000000   -4.27800000    8.05240000
>   Fe    6.05000000    1.42600000    8.05240000
>   Fe    6.05000000   -1.42600000    8.05240000
>   Fe    4.03333000   -0.00000158    8.05240000
>   Fe    4.03333000    2.85200000    8.05240000
>   Fe    4.03333000   -2.85200000    8.05240000
>   Fe    2.01667000    1.42600000    8.05240000
>   Fe    2.01667000   -1.42600000    8.05240000
>   Fe    0.00000000    0.00000000    8.05240000
>   Fe   14.11670000   -0.00000315    6.05311000
>   Fe   12.10000000    1.42600000    6.05311000
>   Fe   12.10000000   -1.42600000    6.05311000
>   Fe   10.08330000    0.00000088    6.05311000
>   Fe   10.08330000   -2.85200000    6.05311000
>   Fe   10.08330000    2.85199000    6.05311000
>   Fe    8.06667000    4.27800000    6.05311000
>   Fe    8.06667000   -4.27800000    6.05311000
>   Fe    8.06667000    1.42600000    6.05311000
>   Fe    8.06667000   -1.42600000    6.05311000
>   Fe    6.05000000   -0.00000158    6.05311000
>   Fe    6.05000000    2.85200000    6.05311000
>   Fe    6.05000000   -2.85200000    6.05311000
>   Fe    4.03333000    1.42600000    6.05311000
>   Fe    4.03333000   -1.42600000    6.05311000
>   Fe    2.01667000    0.00000000    6.05311000
>   Fe   12.10000000   -0.00000315    4.03452000   BOT
>   Fe   10.08330000    1.42600000    4.03452000   BOT
>   Fe   10.08330000   -1.42600000    4.03452000   BOT
>   Fe    8.06667000    0.00000088    4.03452000   BOT
>   Fe    8.06667000   -2.85200000    4.03452000   BOT
>   Fe    8.06667000    2.85199000    4.03452000   BOT
>   Fe    6.05000000    4.27800000    4.03452000   BOT
>   Fe    6.05000000   -4.27800000    4.03452000   BOT
>   Fe    6.05000000    1.42600000    4.03452000   BOT
>   Fe    6.05000000   -1.42600000    4.03452000   BOT
>   Fe    4.03333000   -0.00000158    4.03452000   BOT
>   Fe    4.03333000    2.85200000    4.03452000   BOT
>   Fe    4.03333000   -2.85200000    4.03452000   BOT
>   Fe    2.01667000    1.42600000    4.03452000   BOT
>   Fe    2.01667000   -1.42600000    4.03452000   BOT
>   Fe    0.00000000    0.00000000    4.03452000   BOT
>    &END COORD
>    &KIND Fe
>      BASIS_SET DZV-GTH-PADE
>      POTENTIAL GTH-PBE-q16
>    &END KIND
>  &END SUBSYS
> &END FORCE_EVAL
> !
> &MOTION
>  &GEO_OPT
>    OPTIMIZER BFGS
>    MAX_ITER 200
>  &END GEO_OPT
>  &CONSTRAINT
>    &FIXED_ATOMS
>      COMPONENTS_TO_FIX XYZ
>      MOLNAME BOT
>    &END FIXED_ATOMS
>  &END CONSTRAINT
> &END MOTION
>
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