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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
Contributor karls
Maintainer karls
Author Daniel Karls
Publication Year 2014
Item Citation Click here to download a citation in BibTeX format.
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

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

EDIP_BOP_C__MD_506186535567_001
Model Error Categories Link to Error page
EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 view

Four_Body_Mistriotis_Flytzanis_Farantos__MD_514777050453_000

LennardJones612__MD_414112407348_002
Model Error Categories Link to Error page
LennardJones612_UniversalShifted__MO_959249795837_002 view

Tersoff_LAMMPS__MD_077075034781_002

Three_Body_Stillinger_Weber__MD_335816936951_003



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