[CP2K:4512] Overestimate Cu lattice parameter

[Ari Paavo Seitsonen]

Dear Duy Le,

  Adding to Professor Hutter's answers (10x10x10 unit cells is quite well
converged already), the other computational approaches with the PBE
functional in reference DOI: 10.1063/1.2187006 yield somewhat larger
values, somewhere in between the one mentioned by you and Prof Hutter, 3.64
Å.

    Greetings,

       apsi


2013/8/2 Duy Le <ttd... at gmail.com>

> 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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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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