[CP2K:4513] Overestimate Cu lattice parameter

[hut... at pci.uzh.ch]

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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