The ElasticConstantsHexagonal driver used an orthorhombic unit cell construction and then transformed the results into the typical elastic constants for a hexagonal crystal. This is no longer supported in recent versions of ASE, and these tests will be superseded by elastic constant tests for all crystal structures based on the Crystal Genome framework in the near future.
| Title
A single sentence description.
|
Elastic constants for hcp Mo at zero temperature v004 |
|---|---|
| Description | Given the zero-pressure, zero-temperature lattice constants of hcp Mo, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell. |
| Species
The supported atomic species.
| Mo |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer generated |
| Contributor |
Junhao Li |
| Maintainer |
Junhao Li |
| Published on KIM | 2019 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6 [2] Li J. Elastic constants for hcp Mo at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_040254693124_004 [3] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746 [4] 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 [5] 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.
| TE_040254693124_004 |
| 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.
| ElasticConstantsHexagonal_hcp_Mo__TE_040254693124_004 |
| Citable Link | https://openkim.org/cite/TE_040254693124_004 |
| KIM Item Type | Test |
| Driver | ElasticConstantsHexagonal__TD_612503193866_004 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | ElasticConstantsHexagonal_hcp_Mo__TE_040254693124_003 |
| Model | 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) |
|---|---|---|---|
| EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 | view | 1528 | |
| EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 | view | 1433 | |
| EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 | view | 1528 |
| Model | 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) |
|---|---|---|---|
| EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 | view | 1369 |
| Model | 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) |
|---|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | view | 6431 |
| Model | 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) |
|---|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_003 | view | 3769 | |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_003 | view | 2984 | |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_003 | view | 2921 |
| Model | 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) |
|---|---|---|---|
| SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 | view | 1974 |
| Model | 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) |
|---|---|---|---|
| Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 | view | 1751 | |
| Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000 | view | 2483 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 | other | view |
| MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002 | other | view |
| MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001 | other | view |
| MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002 | other | view |
| MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 | other | view |
| MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| SNAP_ChenDengTran_2017_Mo__MO_698578166685_000 | other | view |
| SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 | other | view |
| SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 | other | view |
| SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 | other | view |
| SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 | other | view |
| ElasticConstantsHexagonal_hcp_Mo__TE_040254693124_004.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsHexagonal_hcp_Mo__TE_040254693124_004.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsHexagonal__TD_612503193866_004 appear below.
| ElasticConstantsHexagonal__TD_612503193866_004.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsHexagonal__TD_612503193866_004.zip | Zip | Windows archive |