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Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000

Interatomic potential for Carbon (C), Hydrogen (H), Oxygen (O), Phosphorus (P).
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Title
A single sentence description.
LAMMPS ReaxFF transferable potential for P/H/O/C systems with application to phosphorene developed by Xiao et al. (2017) v000
Citations

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Description We developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus- and hydrogen-containing systems including bulk black phosphorus, blue phosphorene, edge-hydrogenated phosphorene, and phosphorus hydride molecules. The potential parameters were obtained by conducting global optimization with respect to a set of reference data generated by extensive ab initio calculations. Emphasis was placed on the mechanical response of black phosphorene with different types of defects. Compared to the nonreactive SW potential (Jiang, J.-W. Nanotechnology 2015, 26, 315706), ReaxFF for P/H systems provides a significant improvement in describing the mechanical properties of the pristine and defected black phosphorene, as well as the thermal stability of phosphorene nanotubes. A counterintuitive phenomenon is observed that single vacancies weaken the black phosphorene more than double vacancies with higher formation energy. Our results also showed that the mechanical response of black phosphorene is more sensitive to defects in the zigzag direction than that in the armchair direction. In addition, we developed a preliminary set of ReaxFF parameters for P/H/O/C to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the proposed ReaxFF parameters for P/H systems establish a solid foundation for modeling of a wide range of P-containing materials. In addition, we extended ReaxFF in LAMMPS by adding a 60° correction term, which significantly improved the description of phosphorus clusters (need to use modified "reaxc_valence_angles.cpp" file in building the LAMMPS package).
Species
The supported atomic species.
C, H, O, P
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Using these forcefields for systems they have not been explicitly trained against may produce unrealistic results. Please see the full manuscripts for more detailed information. In addition, the P-O and P-C parameters of P/H/O/C ReaxFF are designed to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the P-O and P-C parts of this ReaxFF force field are not production ready.
Content Origin ReaxFF file for P/H systems with or without 60° angle correction (reaxc_valence_angles.cpp) and the modified
source file and preliminary version of the ReaxFF file for P/H/O/C systems are provided in the SI at http://dx.doi.org/10.1021/acs.jpca.7b05257
Contributor Xiao Hang
Maintainer Xiao Hang
Developer Xiao Hang
Xiaoyang Shi
Feng Hao
Xiangbiao Liao
Yayun Zhang
Xi Chen
Published on KIM 2021
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Xiao H, Shi X, Hao F, Liao X, Zhang Y, Chen X. Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene. Journal of Physical Chemistry A. 2017;121(32):6135–49. doi:10.1021/acs.jpca.7b05257 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Hang X, Shi X, Hao F, Liao X, Zhang Y, Chen X. LAMMPS ReaxFF transferable potential for P/H/O/C systems with application to phosphorene developed by Xiao et al. (2017) v000. OpenKIM; 2021. doi:10.25950/7546cc95

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_424780295507_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
DOI 10.25950/7546cc95
https://doi.org/10.25950/7546cc95
https://commons.datacite.org/doi.org/10.25950/7546cc95
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
F vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: H
Species: P
Species: O
Species: C


Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: C
Species: O
Species: P


Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: H
Species: C
Species: O


Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C
Species: H
Species: O


FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: P
Species: C
Species: O
Species: H


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: C
Species: P
Species: H
Species: O


Cubic Crystal Basic Properties Table

Species: C

Species: H

Species: O

Species: P



Disclaimer From Model Developer

Using these forcefields for systems they have not been explicitly trained against may produce unrealistic results. Please see the full manuscripts for more detailed information. In addition, the P-O and P-C parameters of P/H/O/C ReaxFF are designed to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the P-O and P-C parts of this ReaxFF force field are not production ready.



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for diamond O v004 view 32374
Cohesive energy versus lattice constant curve for fcc C v004 view 55657
Cohesive energy versus lattice constant curve for fcc O v004 view 67657
Cohesive energy versus lattice constant curve for fcc P v004 view 25412
Cohesive energy versus lattice constant curve for sc C v004 view 5669
Cohesive energy versus lattice constant curve for sc O v004 view 10012
Cohesive energy versus lattice constant curve for sc P v004 view 8424


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v006 view 79284
Elastic constants for bcc H at zero temperature v006 view 13438
Elastic constants for bcc O at zero temperature v006 view 11152
Elastic constants for diamond C at zero temperature v001 view 1305751
Elastic constants for diamond H at zero temperature v001 view 60113
Elastic constants for diamond O at zero temperature v001 view 1067556
Elastic constants for fcc C at zero temperature v006 view 84108
Elastic constants for fcc H at zero temperature v006 view 101180
Elastic constants for fcc O at zero temperature v006 view 100616
Elastic constants for sc C at zero temperature v006 view 7581
Elastic constants for sc H at zero temperature v006 view 13595
Elastic constants for sc O at zero temperature v006 view 21176


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f v000 view 1158124


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v001 view 97696759
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v001 view 628863
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 view 562659
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v001 view 2311684
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v001 view 91413765
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 view 75590585
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A3B2_mP20_11_2e2f_2ef v001 view 423980
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd v001 view 424569
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a v000 view 34861663
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B3C_oP56_33_6a_6a_2a v000 view 6823590
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B4C_mP32_14_3e_4e_e v000 view 1430520
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B8C2_mP52_14_3e_8e_2e v000 view 2563098
Equilibrium crystal structure and energy for CHP in AFLOW crystal prototype A3B9C_oP104_62_2c2d_2c8d_2c v000 view 61765759
Equilibrium crystal structure and energy for HP in AFLOW crystal prototype A3B_cP16_208_i_c v001 view 623934
Equilibrium crystal structure and energy for CHOP in AFLOW crystal prototype A4B12C3D2_mC84_15_2f_6f_ef_f v000 view 3593122
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_hR28_161_a3b_ab v001 view 1887114
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oF56_43_a2b_b v001 view 1241242
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oP28_62_3cd_2c v001 view 914146
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A9B2_oP88_19_18a_4a v001 view 47269367
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_aP24_2_12i v001 view 14530993
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 272028
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 6421033
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 151805
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 107044
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 100786
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 view 70528
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 93719
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 390925
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_cP1_221_a v001 view 77743
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 149965
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 282924
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 194137
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 170431
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 100860
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 view 135830
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 69498
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 86136
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 134578
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 68467
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 120075
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 381133
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 432520
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 101817
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 89743
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_hR2_166_c v001 view 3429022
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 265623
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 5450862
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_mC16_12_2ij v001 view 283807
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 186554
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 111682
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 486852
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 221671
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oC8_64_f v001 view 2570901
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 104762
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 10712077
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 178603
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 409477
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_tI4_139_e v001 view 75019
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 89154
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 84590
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v001 view 681652
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v001 view 121106
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 132959
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP24_19_2a_4a v001 view 37197199
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v001 view 11051394
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 87903
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C2_oP20_33_a_2a_2a v000 view 237868
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_hR24_161_b_2b_b v000 view 1192652
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_oP80_60_c2d_5d_c2d v000 view 1935041
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB3C3_mP28_14_e_3e_3e v000 view 42949537
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 view 119339
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_cP8_198_a_a v001 view 104173
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v001 view 763224
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v001 view 1056970


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002 view 345


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007 view 19891
Equilibrium zero-temperature lattice constant for bcc H v007 view 6766
Equilibrium zero-temperature lattice constant for bcc O v007 view 5920
Equilibrium zero-temperature lattice constant for bcc P v007 view 5357
Equilibrium zero-temperature lattice constant for diamond C v007 view 44983
Equilibrium zero-temperature lattice constant for diamond H v007 view 29132
Equilibrium zero-temperature lattice constant for diamond O v007 view 34270
Equilibrium zero-temperature lattice constant for fcc C v007 view 29007
Equilibrium zero-temperature lattice constant for fcc H v007 view 30855
Equilibrium zero-temperature lattice constant for fcc O v007 view 28882
Equilibrium zero-temperature lattice constant for fcc P v007 view 19140
Equilibrium zero-temperature lattice constant for sc C v007 view 7111
Equilibrium zero-temperature lattice constant for sc H v007 view 6296
Equilibrium zero-temperature lattice constant for sc O v007 view 4761
Equilibrium zero-temperature lattice constant for sc P v007 view 4761


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp H v005 view 1072317
Equilibrium lattice constants for hcp O v005 view 1803318


CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc C v004 other view
Cohesive energy versus lattice constant curve for bcc O v004 other view
Cohesive energy versus lattice constant curve for bcc P v004 other view
Cohesive energy versus lattice constant curve for diamond C v004 other view
Cohesive energy versus lattice constant curve for diamond O v003 other view
Cohesive energy versus lattice constant curve for fcc C v003 other view
Cohesive energy versus lattice constant curve for fcc O v003 other view
Cohesive energy versus lattice constant curve for fcc P v003 other view
Cohesive energy versus lattice constant curve for sc C v003 other view
Cohesive energy versus lattice constant curve for sc O v003 other view
Cohesive energy versus lattice constant curve for sc P v003 other view

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v000 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_tI4_139_e v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oI4_74_e v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP12_92_a_b v001 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for diamond P v007 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O other view

VacancyFormationMigration__TD_554849987965_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc O other view



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