[CP2K:4514] Overestimate Cu lattice parameter

[Duy Le]

Thanks. I will test.

In general, what should I do for convergence test? Which parameters should
be tested carefully?
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Fri, Aug 2, 2013 at 9:33 AM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> Ok, that should be enough.
>
> other guess: relative cutoff
>
>      &MGRID
>        NGRIDS 8
>        CUTOFF 500
>        REL_CUTOFF  60
>      &END MGRID
>
> BTW: 8 is a high number of grids. Typically 4-5 is enough.
>
> regards
>
> Juerg
>
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp... at googlegroups.com" <cp... at googlegroups.com>
> From: Duy Le
> Sent by: cp... at googlegroups.com
> Date: 08/02/2013 03:19PM
> Subject: Re: [CP2K:4513] Overestimate Cu lattice parameter
>
> I used 1000 atoms already. Not sure how many did you use? I saw in a paper
> they use 8x8x8 supercell.
>
> On Friday, August 2, 2013,  <hut... at pci.uzh.ch> wrote:
> > Hi
>  >
> > your input looks ok. My guess is that you are using a too small
> > system. In that way you don't have a good enough sampling
> > of the Brillouin zone.
> > Our value for this setup is 3.620 A
>  >
> > regards
> >
> > Juerg
> >
> > --------------------------------------------------------------
> > Juerg Hutter                         Phone : ++41 44 635 4491
> > Physical Chemistry Institute   FAX   : ++41 44 635 6838
>  > University of Zurich               E-mail:  hut... at pci.uzh.ch
> > Winterthurerstrasse 190
> > CH-8057 Zurich, Switzerland
> > ---------------------------------------------------------------
>  >
> > -----cp... at googlegroups.com wrote: -----
> > To: cp... at googlegroups.com
> > From: Duy Le
> > Sent by: cp... at googlegroups.com
>  > Date: 08/02/2013 01:01AM
> > Subject: [CP2K:4512] Overestimate Cu lattice parameter
> >
> > Dear CP2kers,
> >
> > I optimized Cu lattice parameter and got about 3.66 A (PBE), which is
> overestimated by a lot. I found much smaller values, close to experimental
> value, in some other works using CP2K. Would anyone please point out  my
> beginner errors in my input. I used 10x10x10 supercell.
>  >
> > Many thanks.
> >
> >
> > &GLOBAL
> >   PROJECT Cu101010
> >   PRINT_LEVEL MEDIUM
> >   RUN_TYPE ENERGY
> > &END GLOBAL
> > &FORCE_EVAL
> >   METHOD QS
> >   &PRINT
>  >     &FORCES
> >     &END FORCES
> >   &END PRINT
> >   &DFT
> >     BASIS_SET_FILE_NAME /path/BASIS_MOLOPT
> >     POTENTIAL_FILE_NAME /path/GTH_POTENTIALS
> >     &MGRID
>  >       NGRIDS 8
> >       CUTOFF 500
> >     &END MGRID
> >     &QS
> >       METHOD GPW
> >     &END QS
> >     &SCF
> >       SCF_GUESS ATOMIC
> >       EPS_SCF 1.0e-5
>  >       MAX_SCF 200
> >       ADDED_MOS 1000
> >       CHOLESKY INVERSE
> >       &SMEAR  ON
> >          METHOD FERMI_DIRAC
> >          ELECTRONIC_TEMPERATURE [K] 300
> >       &END SMEAR
>  >       &DIAGONALIZATION
> >          ALGORITHM STANDARD
> >       &END DIAGONALIZATION
> >       &MIXING
> >          METHOD BROYDEN_MIXING
> >          ALPHA   0.1
> >          BETA    1.5
>  >          NBROYDEN  8
> >       &END
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL PBE
> >       &END XC_FUNCTIONAL
> >     &END XC
> >   &END DFT
> >   &SUBSYS
>  >     @include structure.inc
> >     &KIND Cu
> >       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
> >       POTENTIAL GTH-PBE-q11
> >     &END
> >   &END SUBSYS
> > &END
> >
> >
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> --
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
>
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