[CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations

[Marcella Iannuzzi]

Dear Stephen

Are you sure about 
 ALPHA_BETA_GAMMA 60 60 60 

Best regards
Marcella

On Tuesday, September 15, 2020 at 4:22:21 PM UTC+2 Stephen wrote:

> 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) <mat... 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:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *
>> Stephen
>> *Sent:* Montag, 14. September 2020 14:54
>> *To:* cp2k <c... 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
> s... at g.clemson.edu
>
>
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