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Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000

Interatomic potential for Bromine (Br), Cesium (Cs), Chlorine (Cl), Fluorine (F), Iodine (I), Lithium (Li), Potassium (K), Rubidium (Rb), Sodium (Na).
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Title
A single sentence description.
LAMMPS EIM potential for the Br-Cl-Cs-F-I-K-Li-Na-Rb system developed by Zhou (2010) v000
Citations

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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Description Unpublished potential developed by Xiaowang Zhou (Sandia) and included with LAMMPS in Sept, 2010. Note that the original file referred to Iodine as "Id". For the KIM version, this has been changed to the more standard "I".

Note that the potential gives slightly different results depending on which elements are read from the parameter file. For example, one can simulate a CsCl crystal by reading in either all 9 elements, or only Cs and Cl. These two alternatives produce a difference in the lattice constant of CsCl at the 10th significant figure, and in the cohesive energy at the 12th significant figure.

For the KIM Simulator Model, all elements are read in for all tests.

More information from the LAMMPS user group (posted by Steve Plimpton, Tue, 31 Aug 2010 18:47:02 -0600):

Xiaowang Zhou (Sandia) has added his
embedded ion method (EIM) potential to LAMMPS.
It's the 5 Sept 10 patch.

This enables modeling of ionic compounds, with
a potential file for 9 elements: Li, Na, K, Rb, Cs, F, Cl, Br, and I.
Systems with any combination of these elements can be modeled.
Species
The supported atomic species.
Br, Cl, Cs, F, I, K, Li, Na, Rb
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Contributor Ronald E. Miller
Maintainer I Nikiforov
Developer Xiaowang Zhou
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_259779394709_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_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
DOI 10.25950/b2223d98
https://doi.org/10.25950/b2223d98
https://commons.datacite.org/doi.org/10.25950/b2223d98
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type eim
Simulator Potential eim
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
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B 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
N/A 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: K
Species: Na
Species: I
Species: Cs
Species: Br
Species: Rb
Species: F
Species: Cl
Species: Li


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.

(No matching species)

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: F
Species: Cs
Species: I
Species: Br
Species: K
Species: Na
Species: Rb
Species: Li
Species: Cl


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: Cs
Species: F
Species: I
Species: K
Species: Br
Species: Li
Species: Na
Species: Rb
Species: Cl


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: Cs
Species: Li
Species: Cl
Species: K
Species: F
Species: Rb
Species: I
Species: Br
Species: Na


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: I
Species: Rb
Species: Br
Species: Na
Species: K
Species: Cl
Species: F
Species: Cs
Species: Li


Cubic Crystal Basic Properties Table

Species: Br

Species: Cl

Species: Cs

Species: F

Species: I

Species: K

Species: Li

Species: Na

Species: Rb





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 bcc Br v003 view 11196
Cohesive energy versus lattice constant curve for bcc Cl v003 view 10940
Cohesive energy versus lattice constant curve for bcc Cs v003 view 11164
Cohesive energy versus lattice constant curve for bcc F v003 view 11420
Cohesive energy versus lattice constant curve for bcc I v003 view 11132
Cohesive energy versus lattice constant curve for bcc K v003 view 11260
Cohesive energy versus lattice constant curve for bcc Li v003 view 10940
Cohesive energy versus lattice constant curve for bcc Na v003 view 11164
Cohesive energy versus lattice constant curve for bcc Rb v003 view 10748
Cohesive energy versus lattice constant curve for diamond Br v003 view 11036
Cohesive energy versus lattice constant curve for diamond Cl v003 view 11196
Cohesive energy versus lattice constant curve for diamond Cs v003 view 11292
Cohesive energy versus lattice constant curve for diamond F v003 view 11420
Cohesive energy versus lattice constant curve for diamond I v003 view 10940
Cohesive energy versus lattice constant curve for diamond K v003 view 11100
Cohesive energy versus lattice constant curve for diamond Li v003 view 10972
Cohesive energy versus lattice constant curve for diamond Na v003 view 11452
Cohesive energy versus lattice constant curve for diamond Rb v003 view 10940
Cohesive energy versus lattice constant curve for fcc Br v003 view 11068
Cohesive energy versus lattice constant curve for fcc Cl v003 view 10748
Cohesive energy versus lattice constant curve for fcc Cs v003 view 11356
Cohesive energy versus lattice constant curve for fcc F v003 view 10812
Cohesive energy versus lattice constant curve for fcc I v003 view 10876
Cohesive energy versus lattice constant curve for fcc K v003 view 10940
Cohesive energy versus lattice constant curve for fcc Li v003 view 10684
Cohesive energy versus lattice constant curve for fcc Na v003 view 11004
Cohesive energy versus lattice constant curve for fcc Rb v003 view 10972
Cohesive energy versus lattice constant curve for sc Br v003 view 11228
Cohesive energy versus lattice constant curve for sc Cl v003 view 10780
Cohesive energy versus lattice constant curve for sc Cs v003 view 10844
Cohesive energy versus lattice constant curve for sc F v003 view 11100
Cohesive energy versus lattice constant curve for sc I v003 view 11228
Cohesive energy versus lattice constant curve for sc K v003 view 10908
Cohesive energy versus lattice constant curve for sc Li v003 view 11100
Cohesive energy versus lattice constant curve for sc Na v003 view 11132
Cohesive energy versus lattice constant curve for sc Rb v003 view 10844


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 Br at zero temperature v006 view 10748
Elastic constants for bcc Cl at zero temperature v006 view 9885
Elastic constants for bcc Cs at zero temperature v006 view 10013
Elastic constants for bcc F at zero temperature v006 view 10748
Elastic constants for bcc I at zero temperature v006 view 10141
Elastic constants for bcc K at zero temperature v006 view 10492
Elastic constants for bcc Li at zero temperature v006 view 10204
Elastic constants for bcc Na at zero temperature v006 view 10013
Elastic constants for bcc Rb at zero temperature v006 view 9661
Elastic constants for diamond Br at zero temperature v001 view 97183
Elastic constants for diamond Cl at zero temperature v001 view 42929
Elastic constants for diamond Cs at zero temperature v001 view 54413
Elastic constants for diamond F at zero temperature v001 view 44529
Elastic constants for diamond I at zero temperature v001 view 53486
Elastic constants for diamond K at zero temperature v001 view 43089
Elastic constants for diamond Li at zero temperature v001 view 55789
Elastic constants for diamond Na at zero temperature v001 view 45488
Elastic constants for diamond Rb at zero temperature v001 view 44273
Elastic constants for fcc Br at zero temperature v006 view 18202
Elastic constants for fcc Cl at zero temperature v006 view 17242
Elastic constants for fcc Cs at zero temperature v006 view 17210
Elastic constants for fcc F at zero temperature v006 view 13020
Elastic constants for fcc I at zero temperature v006 view 11804
Elastic constants for fcc K at zero temperature v006 view 14779
Elastic constants for fcc Li at zero temperature v006 view 11548
Elastic constants for fcc Na at zero temperature v006 view 15547
Elastic constants for fcc Rb at zero temperature v006 view 14011
Elastic constants for sc Br at zero temperature v006 view 10077
Elastic constants for sc Cl at zero temperature v006 view 11964
Elastic constants for sc Cs at zero temperature v006 view 9597
Elastic constants for sc F at zero temperature v006 view 18458
Elastic constants for sc I at zero temperature v006 view 13115
Elastic constants for sc K at zero temperature v006 view 10876
Elastic constants for sc Li at zero temperature v006 view 10364
Elastic constants for sc Na at zero temperature v006 view 16282
Elastic constants for sc Rb at zero temperature v006 view 10236


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals 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 hcp Br at zero temperature view 14607
Elastic constants for hcp Cl at zero temperature view 15671
Elastic constants for hcp Cs at zero temperature view 13865
Elastic constants for hcp F at zero temperature view 13704
Elastic constants for hcp K at zero temperature view 14349
Elastic constants for hcp Li at zero temperature view 13736
Elastic constants for hcp Na at zero temperature view 12382
Elastic constants for hcp Rb at zero temperature view 12930


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 CsILi in AFLOW crystal prototype A2B3C_oC24_36_2a_3a_a v000 view 407637
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype A2B5C3_mC20_12_i_a2i_ci v000 view 220788
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A2B5C3_oC20_38_ab_3a2b_2ab v000 view 213131
Equilibrium crystal structure and energy for ClCsI in AFLOW crystal prototype A2BC_hR4_166_c_a_b v000 view 284028
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A2BC_mC32_15_2ef_f_f v000 view 663542
Equilibrium crystal structure and energy for FLiRb in AFLOW crystal prototype A2BC_mC32_15_2ef_f_f v000 view 579688
Equilibrium crystal structure and energy for ClIK in AFLOW crystal prototype A2BC_mP32_14_4e_2e_2e v000 view 3054073
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype A2BC_tP4_123_g_c_a v000 view 116247
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A2BC_tP8_129_ac_c_c v000 view 99609
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3B2C_oC24_63_cf_2c_c v000 view 241622
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A3B4C_mC32_12_3i_g3i_i v000 view 535810
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A3B5C2_tI20_139_ae_bde_e v000 view 112639
Equilibrium crystal structure and energy for ClI in AFLOW crystal prototype A3B_aP8_2_3i_i v001 view 261721
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype A3B_oP16_62_3c_c v001 view 475638
Equilibrium crystal structure and energy for BrCsLi in AFLOW crystal prototype A3BC2_oI12_71_af_b_e v000 view 153793
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oI12_71_af_b_e v000 view 139658
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A4B3C_oC16_38_abc_ac_b v000 view 160787
Equilibrium crystal structure and energy for BrCsLi in AFLOW crystal prototype A4B3C_oC32_20_2ac_bc_b v000 view 496791
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A4BC3_oC32_63_4c_c_3c v000 view 316495
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A5B_mC120_15_e12f_e2f v001 view 16644932
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_cF4_225_a v001 view 114701
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_cF4_225_a v001 view 119118
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cF4_225_a v001 view 88492
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cF4_225_a v001 view 112492
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_cI2_229_a v001 view 104099
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cI2_229_a v001 view 88345
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI2_229_a v001 view 81719
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_cI2_229_a v001 view 82970
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_cI2_229_a v001 view 87829
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cP1_221_a v001 view 70013
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cP4_213_a v001 view 109842
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_cP8_223_ac v001 view 199143
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP1_191_a v001 view 81130
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP2_194_c v001 view 96443
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP2_194_c v001 view 92467
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_hP3_191_ad v001 view 106897
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_hP3_191_ad v001 view 75167
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP4_194_ac v001 view 144075
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac v001 view 130456
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hR3_166_ac v001 view 120885
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_mC8_12_2i v001 view 304936
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_oC52_20_a6c v001 view 1647185
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC84_20_a10c v001 view 5612312
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_oF16_70_e v001 view 499000
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_oP6_51_ak v001 view 148787
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oP8_62_2c v001 view 125965
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_tI4_141_a v001 view 79731
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tI4_141_a v001 view 76418
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tI4_141_a v001 view 77817
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP4_123_l v001 view 78553
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tP4_123_l v001 view 105204
Equilibrium crystal structure and energy for CsK in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 141057
Equilibrium crystal structure and energy for CsNa in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 145621
Equilibrium crystal structure and energy for KNa in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 124492
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype AB2C_oC32_36_2a_4a_2a v000 view 539859
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB4C3_mC32_12_i_gij_3i v000 view 397109
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype AB4C3_mP16_6_2a_3a5b_3a3b v000 view 319881
Equilibrium crystal structure and energy for BrCs in AFLOW crystal prototype AB_cF8_225_a_b v001 view 100492
Equilibrium crystal structure and energy for BrK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 94897
Equilibrium crystal structure and energy for BrLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 95633
Equilibrium crystal structure and energy for BrNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 91878
Equilibrium crystal structure and energy for BrRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 119118
Equilibrium crystal structure and energy for ClCs in AFLOW crystal prototype AB_cF8_225_a_b v001 view 109695
Equilibrium crystal structure and energy for ClK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 93793
Equilibrium crystal structure and energy for ClLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 95339
Equilibrium crystal structure and energy for ClNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 94234
Equilibrium crystal structure and energy for ClRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 88713
Equilibrium crystal structure and energy for CsF in AFLOW crystal prototype AB_cF8_225_a_b v001 view 108296
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB_cF8_225_a_b v001 view 113007
Equilibrium crystal structure and energy for FK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 93130
Equilibrium crystal structure and energy for FLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 109106
Equilibrium crystal structure and energy for FNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 116468
Equilibrium crystal structure and energy for FRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 95339
Equilibrium crystal structure and energy for IK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 96222
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 113007
Equilibrium crystal structure and energy for INa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 104026
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 88124
Equilibrium crystal structure and energy for BrCs in AFLOW crystal prototype AB_cP2_221_a_b v001 view 74283
Equilibrium crystal structure and energy for BrK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 76565
Equilibrium crystal structure and energy for BrRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 78700
Equilibrium crystal structure and energy for ClCs in AFLOW crystal prototype AB_cP2_221_a_b v001 view 74430
Equilibrium crystal structure and energy for ClK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 102995
Equilibrium crystal structure and energy for ClNa in AFLOW crystal prototype AB_cP2_221_a_b v001 view 94381
Equilibrium crystal structure and energy for ClRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 94013
Equilibrium crystal structure and energy for CsF in AFLOW crystal prototype AB_cP2_221_a_b v001 view 87167
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB_cP2_221_a_b v001 view 82308
Equilibrium crystal structure and energy for FK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 83854
Equilibrium crystal structure and energy for FLi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 75535
Equilibrium crystal structure and energy for FRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 74504
Equilibrium crystal structure and energy for IK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 73841
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 69571
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_hP4_186_b_b v001 view 87756
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_hP4_194_c_a v001 view 92615
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype ABC6_hR8_148_a_b_f v000 view 1978993
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype ABC_tI12_139_e_e_e v000 view 201131


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 Br v007 view 16058
Equilibrium zero-temperature lattice constant for bcc Cl v007 view 17082
Equilibrium zero-temperature lattice constant for bcc Cs v007 view 19097
Equilibrium zero-temperature lattice constant for bcc F v007 view 20345
Equilibrium zero-temperature lattice constant for bcc I v007 view 13723
Equilibrium zero-temperature lattice constant for bcc K v007 view 15739
Equilibrium zero-temperature lattice constant for bcc Li v007 view 19545
Equilibrium zero-temperature lattice constant for bcc Na v007 view 17466
Equilibrium zero-temperature lattice constant for bcc Rb v007 view 14523
Equilibrium zero-temperature lattice constant for diamond Br v007 view 22648
Equilibrium zero-temperature lattice constant for diamond Cl v007 view 41746
Equilibrium zero-temperature lattice constant for diamond Cs v007 view 51342
Equilibrium zero-temperature lattice constant for diamond F v007 view 49775
Equilibrium zero-temperature lattice constant for diamond I v007 view 40690
Equilibrium zero-temperature lattice constant for diamond K v007 view 39602
Equilibrium zero-temperature lattice constant for diamond Li v007 view 55341
Equilibrium zero-temperature lattice constant for diamond Na v007 view 42481
Equilibrium zero-temperature lattice constant for diamond Rb v007 view 36212
Equilibrium zero-temperature lattice constant for fcc Br v007 view 35348
Equilibrium zero-temperature lattice constant for fcc Cl v007 view 41586
Equilibrium zero-temperature lattice constant for fcc Cs v007 view 51310
Equilibrium zero-temperature lattice constant for fcc F v007 view 52622
Equilibrium zero-temperature lattice constant for fcc I v007 view 34516
Equilibrium zero-temperature lattice constant for fcc K v007 view 34548
Equilibrium zero-temperature lattice constant for fcc Li v007 view 48879
Equilibrium zero-temperature lattice constant for fcc Na v007 view 42098
Equilibrium zero-temperature lattice constant for fcc Rb v007 view 15579
Equilibrium zero-temperature lattice constant for sc Br v007 view 16890
Equilibrium zero-temperature lattice constant for sc Cl v007 view 17562
Equilibrium zero-temperature lattice constant for sc Cs v007 view 19033
Equilibrium zero-temperature lattice constant for sc F v007 view 21177
Equilibrium zero-temperature lattice constant for sc I v007 view 13691
Equilibrium zero-temperature lattice constant for sc K v007 view 14907
Equilibrium zero-temperature lattice constant for sc Li v007 view 18905
Equilibrium zero-temperature lattice constant for sc Na v007 view 17818
Equilibrium zero-temperature lattice constant for sc Rb v007 view 14011


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 Br view 139584
Equilibrium lattice constants for hcp Cl view 144098
Equilibrium lattice constants for hcp Cs view 145162
Equilibrium lattice constants for hcp F view 144356
Equilibrium lattice constants for hcp K view 147484
Equilibrium lattice constants for hcp Li view 129234
Equilibrium lattice constants for hcp Na view 140423
Equilibrium lattice constants for hcp Rb view 144582


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
Linear thermal expansion coefficient of bcc K at 293.15 K under a pressure of 0 MPa v001 view 823717


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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)
Broken-bond fit of high-symmetry surface energies in bcc Cs v004 view 367874
Broken-bond fit of high-symmetry surface energies in bcc K v004 view 139536
Broken-bond fit of high-symmetry surface energies in bcc Li v004 view 177251
Broken-bond fit of high-symmetry surface energies in bcc Na v004 view 141839
Broken-bond fit of high-symmetry surface energies in bcc Rb v004 view 131251


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for bcc Cs view 48155979
Monovacancy formation energy and relaxation volume for bcc K view 16781204
Monovacancy formation energy and relaxation volume for bcc Li view 36345926
Monovacancy formation energy and relaxation volume for bcc Na view 16124730
Monovacancy formation energy and relaxation volume for bcc Rb view 26741910


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for bcc Cs view 72435431
Vacancy formation and migration energy for bcc K view 6556274
Vacancy formation and migration energy for bcc Li view 16029097
Vacancy formation and migration energy for bcc Na view 7195226
Vacancy formation and migration energy for bcc Rb view 4117815


CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Br v004 other view
Cohesive energy versus lattice constant curve for bcc Cl v004 other view
Cohesive energy versus lattice constant curve for bcc Cs v004 other view
Cohesive energy versus lattice constant curve for bcc F v004 other view
Cohesive energy versus lattice constant curve for bcc I v004 other view
Cohesive energy versus lattice constant curve for bcc K v004 other view
Cohesive energy versus lattice constant curve for bcc Li v004 other view
Cohesive energy versus lattice constant curve for bcc Na v004 other view
Cohesive energy versus lattice constant curve for bcc Rb v004 other view
Cohesive energy versus lattice constant curve for diamond Br v004 other view
Cohesive energy versus lattice constant curve for diamond Cl v004 other view
Cohesive energy versus lattice constant curve for fcc Cl v004 other view
Cohesive energy versus lattice constant curve for fcc F v004 other view
Cohesive energy versus lattice constant curve for fcc Li v004 other view
Cohesive energy versus lattice constant curve for fcc Na v004 other view
Cohesive energy versus lattice constant curve for sc Na v004 other view

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype A3B4C_mP16_11_a2e_2ef_e v000 other view
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A3B_oP16_62_cd_c v001 other view
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oP24_60_cd_c_d v000 other view
Equilibrium crystal structure and energy for ClIK in AFLOW crystal prototype A4BC_mP24_14_4e_e_e v000 other view
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A5B3C2_mC20_8_a2b_ab_b v000 other view
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A7B_oC32_41_a3b_a v001 other view
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_aP1_2_a v001 other view
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_aP4_2_2i v001 other view
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI16_220_c v001 other view
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_mC8_15_f v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for Cl in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oF16_69_m v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_oI2_71_a v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oI2_71_a v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oP4_62_c v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_oP8_62_2c v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for Cl in AFLOW crystal prototype A_tP16_138_j v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB2C_mC32_15_f_2ef_f v000 other view
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB3_mP32_14_2e_6e v001 other view
Equilibrium crystal structure and energy for BrF in AFLOW crystal prototype AB3_oC16_36_a_3a v001 other view
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB3_oP16_62_c_cd v001 other view
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB4_mP20_14_e_4e v001 other view
Equilibrium crystal structure and energy for BrFK in AFLOW crystal prototype AB4C_tI24_140_b_l_c v000 other view
Equilibrium crystal structure and energy for BrFK in AFLOW crystal prototype AB4C_tI24_140_d_l_a v000 other view
Equilibrium crystal structure and energy for BrFRb in AFLOW crystal prototype AB4C_tI24_140_d_l_c v000 other view
Equilibrium crystal structure and energy for BrF in AFLOW crystal prototype AB5_oC24_36_a_3ab v001 other view
Equilibrium crystal structure and energy for ClI in AFLOW crystal prototype AB_mP16_14_2e_2e v001 other view
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB_mP8_14_e_e v001 other view
Equilibrium crystal structure and energy for BrCl in AFLOW crystal prototype AB_oC8_36_a_a v001 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_002

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

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

VacancyFormationMigration__TD_554849987965_000

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

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



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