[CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations
Stephen Vicchio
svi... at g.clemson.edu
Tue Sep 15 14:22:06 UTC 2020
Hi Matthias,
Thanks for your input! Using the CP2K example 'Getting the band structure
of graphene' (
https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation),
I was able to add the KPOINT section into my current input shown above.
I've been altering the parameters and playing around with the input file,
but I'm having issues troubleshooting why my new input isn't working
properly. The CP2K example was able to run, but my job isn't which makes
me think there is an issue with some of the other flags I've set in my .inp
file for bulk Cu.
Below you can find the new .inp file that I've been using. Thanks for
taking a look!
With much appreciation,
Stephen
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME bulk-Cu-CELL_DIMA
RUN_TYPE ENERGY_FORCE
WALLTIME 23:40:00
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&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
EXTRAPOLATION USE_GUESS
&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
&KPOINTS
SCHEME MONKHORST-PACK 1 1 1
SYMMETRY OFF
WAVEFUNCTIONS REAL
FULL_GRID .TRUE.
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&END DFT
&SUBSYS
&CELL
ABC 2.24 2.24 2.24
ALPHA_BETA_GAMMA 60 60 60
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT CIF
COORD_FILE_NAME bulk-Cu.cif
NUMBER_OF_ATOMS 1
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH-q11
POTENTIAL GTH-PBE-q11
&END KIND
&END SUBSYS
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
On Mon, Sep 14, 2020 at 11:27 AM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:
> 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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--
*Stephen P. Vicchio*
PhD Candidate | Getman Research Group
Dept. of Education GAANN Fellow
Department of Chemical & Biomolecular Engineering
<https://www.clemson.edu/cecas/departments/chbe/>
105 Earle Hall | Clemson, SC 29634-0909
svi... at g.clemson.edu
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