User contributions for Vaspmaster

4 June 2012

• 18:0518:05, 4 June 2012 diff hist +18‎ Cd Si ‎No edit summary
• 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
• 16:0916:09, 4 June 2012 diff hist +859‎ N Fcc Si ‎ Created page with '*INCAR System = fcc Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 *KPOINTS k-points 0 Monkhorst Pack 11 11 11 0 0 0 *POSCAR fcc Si: 3.9 0.…'
• 15:4715:47, 4 June 2012 diff hist +870‎ N H2O molecular dynamics ‎ Created page with '*INCAR PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 0 ! molecular dynamics NSW = 100 …'
• 15:4515:45, 4 June 2012 diff hist +14‎ CO partial DOS ‎No edit summary
• 15:4215:42, 4 June 2012 diff hist 0‎ m CO partial DOS ‎ moved CO2 partial DOS to CO partial DOS: old one was wrong
• 15:4215:42, 4 June 2012 diff hist +853‎ N CO partial DOS ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lat…'
• 15:4015:40, 4 June 2012 diff hist +989‎ N H2O vibration ‎ Created page with '*INCAR SYSTEM = H2O vibration ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A s…'
• 15:3815:38, 4 June 2012 diff hist +858‎ N H2O ‎ Created page with '*INCAR PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFR…'
• 15:3615:36, 4 June 2012 diff hist +1,003‎ N CO vibration ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.02 ! 0…'
• 15:3415:34, 4 June 2012 diff hist +849‎ N CO ‎ Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm *KPOINTS Gamma-point only …'
• 15:3315:33, 4 June 2012 diff hist +874‎ N O dimer ‎ Created page with '*INCAR SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient a…'
• 15:3115:31, 4 June 2012 diff hist −1‎ O atom ‎No edit summary
• 15:3115:31, 4 June 2012 diff hist +780‎ N O atom spinpolarized low symmetry ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point r…'
• 15:2815:28, 4 June 2012 diff hist +753‎ N O atom spinpolarized ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point rec ! in u…'
• 15:2415:24, 4 June 2012 diff hist +94‎ O atom ‎No edit summary
• 15:1915:19, 4 June 2012 diff hist +30‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist −12‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist +12‎ O atom ‎No edit summary
• 15:1815:18, 4 June 2012 diff hist +580‎ N O atom ‎ Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lattice vector 0 …'
• 13:1813:18, 4 June 2012 diff hist +112‎ N Category:Examples ‎ Created page with 'All articles related to VASP example calculations ---- Contents Examples'

28 February 2011

• 12:1312:13, 28 February 2011 diff hist +6‎ LWAVE ‎No edit summary
• 12:1212:12, 28 February 2011 diff hist +5‎ LWAVE ‎No edit summary
• 12:1112:11, 28 February 2011 diff hist +29‎ Practical guide to GW calculations ‎No edit summary
• 12:0912:09, 28 February 2011 diff hist −27‎ NOMEGA ‎No edit summary
• 12:0612:06, 28 February 2011 diff hist +108‎ N Talk:ScGW0 caveat ‎ Created page with 'Probably we should merge this ''caveat'' with scGW0 recipe page, and then remove it as a standalone article.' current

8 February 2011

• 17:2917:29, 8 February 2011 diff hist 0‎ MediaWiki:Cite references link many format ‎No edit summary current
• 17:2817:28, 8 February 2011 diff hist +31‎ N MediaWiki:Cite references link one ‎ Created page with '<li id="$1">↑ $3</li>' current
• 17:2517:25, 8 February 2011 diff hist 0‎ MediaWiki:Cite references link many format ‎No edit summary
• 17:2417:24, 8 February 2011 diff hist 0‎ MediaWiki:Cite references link many format ‎No edit summary
• 17:2217:22, 8 February 2011 diff hist +3‎ MediaWiki:Cite references link many ‎No edit summary current