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performance [2017/03/30 12:23]
129.215.62.120 [LiH-HFX]
performance [2018/02/07 19:33] (current)
talirz add #steps (this is important info!)
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 === Description === === Description ===
  
-//​Ab-initio//​ molecular dynamics of liquid water using the Born-Oppenheimer approach, using [[Quickstep]] DFT. Production quality settings for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation energy. ​ The configurations were generated by classical equilibration,​ and the initial guess of the electronic density is made based on Atomic Orbitals. ​ The system contains 64 water molecules (192 atoms, 512 electrons) in a 12.4 Å<​sup>​3</​sup>​ cell.+//​Ab-initio//​ molecular dynamics of liquid water using the Born-Oppenheimer approach, using [[Quickstep]] DFT. Production quality settings for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation energy. ​ The configurations were generated by classical equilibration,​ and the initial guess of the electronic density is made based on Atomic Orbitals. ​ The system contains 64 water molecules (192 atoms, 512 electrons) in a 12.4 Å<​sup>​3</​sup>​ cell and MD is run for 10 steps.
  
 === Availability === === Availability ===
performance.txt · Last modified: 2018/02/07 19:33 by talirz