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RelaxedMonovacancy_diamond_Si__TE_918374098712_001

Title
A single sentence description.
Conjugate gradient relaxation of monovacancy in diamond silicon
Description Relaxes a monovacancy in diamond silicon in LAMMPS using Polak-Ribiere conjugate
gradient minimization. The positions and forces in both the relaxed and unrelaxed
configurations are reported, along with the unrelaxed and relaxed formation energies.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Publication Year 2014
Item Citation

This Test is archived in OpenKIM [1-3].

[1] Conjugate gradient relaxation of monovacancy in diamond silicon. OpenKIM; 2014.

[2] 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

[3] 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_918374098712_001
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.
RelaxedMonovacancy_diamond_Si__TE_918374098712_001
Citable Link https://openkim.org/cite/TE_918374098712_001
KIM Item TypeTest
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% C++
Previous Version RelaxedMonovacancy_diamond_Si__TE_918374098712_000


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Errors

EDIP_BOP_C__MD_506186535567_001
Model Error Categories Link to Error page
EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 other view

Four_Body_Mistriotis_Flytzanis_Farantos__MD_514777050453_000
Model Error Categories Link to Error page
Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 other view

LennardJones612__MD_414112407348_002
Model Error Categories Link to Error page
LennardJones612_UniversalShifted__MO_959249795837_002 other view

MEAM_LAMMPS__MD_249792265679_000

SNAP__MD_536750310735_000

SW__MD_335816936951_004

Tersoff_LAMMPS__MD_077075034781_004

ThreeBodyBondOrder_PPM__MD_184422512875_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 mismatch view

ThreeBodyBondOrder_WR__MD_817691861922_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 mismatch view

ThreeBodyCluster_BH__MD_043141570610_000
Model Error Categories Link to Error page
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 mismatch view

ThreeBodyCluster_Gong__MD_065419309200_000
Model Error Categories Link to Error page
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 mismatch view

ThreeBodyCluster_KP__MD_527786671773_000
Model Error Categories Link to Error page
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 mismatch view

ThreeBodyCluster_SRS__MD_814842199451_000
Model Error Categories Link to Error page
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 mismatch view

Three_Body_Stillinger_Weber__MD_335816936951_003

No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 mismatch view
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 mismatch view
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 mismatch view
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 mismatch view
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 mismatch view
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 mismatch view
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 mismatch view
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 mismatch view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 mismatch view
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 mismatch view
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 mismatch view
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 mismatch view
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 mismatch view
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 mismatch view
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 mismatch view
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 mismatch view
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 mismatch view
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 mismatch view



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