[CP2K-user] [CP2K:13869] Need advice on bulk metal system calculations

[Krack Matthias (PSI)]

Hi Stephen

For the description of metallic bulk systems, you will need Brillouin zone sampling with an appropriate k point mesh. It seems this is missing in your input.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Stephen
Sent: Montag, 14. September 2020 14:54
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13869] Need advice on bulk metal system calculations

Hi All,

I was wondering if anyone has tips for computing bulk metallic system in CP2K (specifically for bulk Cu and bulk Ni system). I need the electronic energy for bulk Cu and bulk Ni for some modeling on NP thermodynamic stability.

I've optimized the unit cell parameters for both Cu and Ni systems by varying the unit cell dimensions found on Materials Project<https://materialsproject.org/materials/mp-30/> with the same level of theory as my CP2K on metal-organic frameworks. When I try to compute different metallic properties though such as atomization and bulk Cu + O2 (g) --> bulk CuO my energies are way off..

From Web Elements for Ni<https://www.webelements.com/copper/thermochemistry.html>, the atomization energy was determined:
bulk Cu (s) --> Cu(0) (g) w/ deltaH=338 kJ/mol

Now using DFT, the follow atomisation energy was determined to be:
bulk Cu (s) --> Cu(0) (g) w/ deltaE=1658.2 kJ/mol

Either my bulk system is too stable, or my atomized Cu is too unstable. Here is my DFT section for the bulk Cu calculations.

   &DFT
     BASIS_SET_FILE_NAME BASIS_file
     POTENTIAL_FILE_NAME POTENTIALS_file
     UKS  T
     MULTIPLICITY  2
     CHARGE  0
     &SCF
       MAX_SCF  1000
       EPS_SCF     9.9999999999999995E-07
       SCF_GUESS  ATOMIC
       &OT  T
         MINIMIZER  CG
         PRECONDITIONER  FULL_ALL
         ENERGY_GAP     1.0000000000000000E-03
       &END OT
       &OUTER_SCF  T
         EPS_SCF     9.9999999999999995E-07
         MAX_SCF  50
       &END OUTER_SCF
     &END SCF
     &QS
       EPS_DEFAULT     1.0000000000000000E-10
       METHOD  GPW
     &END QS
     &MGRID
       NGRIDS  5
       CUTOFF     3.6000000000000000E+02
       REL_CUTOFF     8.0000000000000000E+01
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM  F
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
   &END DFT

Sample .inp and .out files are attached.

Any feedback would be much appreciated! Thanks for taking a look at my issues.

With much appreciation,

Stephen
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