VASP Benchmark on Jean Zay
Benchmark MgKOH: Description
- VASP version : 5.4.4 up to patch.5.4.4.16052018 (version std or gpu)
- Number of atoms in the cell : 190
- Number of electrons : 1522
- Number of irreductible k-points : 1
- ENCUT : 300 eV
- NBANDS : 1008
- LREAL : Auto
- ISPIN : 2
- LDA+U
In this test we compute 2 geometry step of a geometry optimization (there are 12 electronic steps). The initial structure and WAVECAR are taken from a pre-optimization. The WAVECAR write is disabled.