User contributions for Vaspmaster
4 June 2012
- 18:0518:05, 4 June 2012 diff hist +20 Fcc Si bandstructure No edit summary
- 18:0418:04, 4 June 2012 diff hist +18 Fcc Si DOS No edit summary
- 18:0418:04, 4 June 2012 diff hist +10 Fcc Si No edit summary
- 17:4817:48, 4 June 2012 diff hist +1,025 N Fcc Ni DOS Created page with '*INCAR SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = -5 LORBIT=11 ISPIN=2 MAGMOM = 1 *KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0…'
- 17:4517:45, 4 June 2012 diff hist +1,410 N Fcc Ni Created page with 'Description: fcc Ni (a spinpolarized metal). The bash-script <tt>loop.sh</tt> runs fcc Ni at several different lattice constants (3.0-3.9 Å) and collects free energy versus latt…'
- 17:3817:38, 4 June 2012 diff hist +629 N Cd Si relaxation Created page with 'Description: relax the internal coordinates of a perturbed cd Si structure. ---- *INCAR System = diamond Si START = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NS…'
- 17:3517:35, 4 June 2012 diff hist +551 N Beta-tin Si Created page with '*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 …'
- 17:3317:33, 4 June 2012 diff hist +630 N Cd Si volume relaxation Created page with '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=…'
- 17:2917:29, 4 June 2012 diff hist −1 Cd Si No edit summary
- 17:2917:29, 4 June 2012 diff hist +1,488 N Cd Si Created page with 'Description: the bash-script <tt>loop.sh</tt> runs Si in the cubic diamond (cd) structure at several different lattice constants (5.1-5.7 Å) and collects free energy versus latt…'
- 17:2217:22, 4 June 2012 diff hist −1 Fcc Si bandstructure No edit summary
- 17:2217:22, 4 June 2012 diff hist +1,117 N Fcc Si bandstructure Created page with 'Description: compute the bandstructure in fcc Si along L-Γ-X-U and K-Γ '''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si…'
- 16:4116:41, 4 June 2012 diff hist +166 Fcc Si DOS No edit summary
- 16:3816:38, 4 June 2012 diff hist −5 Fcc Si No edit summary
- 16:3716:37, 4 June 2012 diff hist −13 Fcc Si DOS No edit summary
- 16:3516:35, 4 June 2012 diff hist +675 Fcc Si DOS No edit summary
- 16:2916:29, 4 June 2012 diff hist +229 N Fcc Si DOS Created page with '*INCAR *KPOINTS *POSCAR == Download == [http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz] ---- To the list of examples or to the […'
- 16:2816:28, 4 June 2012 diff hist 0 Fcc Si No edit summary
- 16:2816:28, 4 June 2012 diff hist +293 Fcc Si No edit summary
- 16:1616:16, 4 June 2012 diff hist +184 Fcc Si No edit summary