#### TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_001

Title A single sentence description. Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a conventional diamond unit cell at a lattice constant of 5.46514953 Angstroms (optimized using the GGA-PBE xc functional in VASP). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms. Si See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline testgenie utility along with the template files in the test driver directory. karls karls Daniel Karls 2014 Click here to download a citation in BibTeX format. TE_576787868782_001 TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_001 https://openkim.org/cite/TE_576787868782_001 Test TriclinicPBCEnergyAndForces__TD_892847239811_001 1.9.0 LAMMPS TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_000

### Models

Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 323
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 251
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 287
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 215
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 287
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 323

### Errors

• No Errors associated with this Test

### Files

 TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_001.txz Tar+XZ Linux and OS X archive TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_001.zip Zip Windows archive