Differences

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--- performance [2017/03/30 10:23] – [LiH-HFX] 129.215.62.120
+++ performance [2018/02/07 18:33] – add #steps (this is important info!) talirz
@@ Line 23: / Line 23: @@
 === 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 ===