Cd Si volume relaxation: Difference between revisions
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== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/2_4_diamondSi_vol_rex.tgz 2_4_diamondSi_vol_rex.tgz] | ||
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Revision as of 18:06, 4 June 2012
Description: relax the internal coordinates, volume, and cell shape, of cd Si.
- INCAR
System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01
- KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
- POSCAR
cubic diamond 5.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 2 Direct -0.125 -0.125 -0.125 0.125 0.125 0.125
Download
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