[CP2K:4512] Overestimate Cu lattice parameter

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

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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