[CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations
fa...@gmail.com
fabia... at gmail.com
Tue Sep 15 15:08:58 UTC 2020
Dear Stephan,
With k-points enabled you have to use diagonalization instead of OT (as is
done in the example); also, do not use WAVEFUNCTIONS REAL.
Best,
Fabian
On Tuesday, 15 September 2020 at 17:01:28 UTC+2 Marcella Iannuzzi wrote:
> 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
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/a3f838aa-94cb-4998-b501-09656b8efd2en%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/a3f838aa-94cb-4998-b501-09656b8efd2en%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>> --
>>>
>> You received this message because you are subscribed to a topic in the
>>> Google Groups "cp2k" group.
>>> To unsubscribe from this topic, visit
>>> https://groups.google.com/d/topic/cp2k/g7wXQbqxfQs/unsubscribe.
>>> To unsubscribe from this group and all its topics, send an email to
>>> cp... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/734dfa8497b94d2fb178deb4655bfee5%40psi.ch
>>> <https://groups.google.com/d/msgid/cp2k/734dfa8497b94d2fb178deb4655bfee5%40psi.ch?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
>>
>> --
>> *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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200915/c221305a/attachment.htm>
More information about the CP2K-user
mailing list