User contributions for Vaspmaster
7 June 2012
- 16:2816:28, 7 June 2012 diff hist +47 Bandgap of Si in GW No edit summary
- 16:2616:26, 7 June 2012 diff hist +91 Bandgap of Si in GW →Beyond G0W0: GW0
- 16:2416:24, 7 June 2012 diff hist +14 Bandgap of Si in GW →Beyond G0W0: GW0
- 16:2416:24, 7 June 2012 diff hist +305 Bandgap of Si in GW →Beyond G0W0: GW0
- 16:2016:20, 7 June 2012 diff hist +1 Bandgap of Si in GW →Step: obtain DFT virtual orbitals
- 16:2016:20, 7 June 2012 diff hist +398 Bandgap of Si in GW →Step 3: the actual GW calculation
- 16:1316:13, 7 June 2012 diff hist −1 Bandgap of Si in GW →Step 3: the actual GW calculation
- 16:1216:12, 7 June 2012 diff hist +45 Bandgap of Si in GW →Step 3: the actual GW calculation
- 16:0916:09, 7 June 2012 diff hist +483 Bandgap of Si in GW →Step 3: the actual GW calculation
- 16:0816:08, 7 June 2012 diff hist +141 Bandgap of Si in GW No edit summary
- 16:0616:06, 7 June 2012 diff hist +394 Bandgap of Si in GW No edit summary
- 16:0016:00, 7 June 2012 diff hist +123 Bandgap of Si in GW →Step: obtain DFT virtual orbitals
- 15:5715:57, 7 June 2012 diff hist +33 Dielectric properties of SiC →Including local field effects
- 15:5715:57, 7 June 2012 diff hist +23 Dielectric properties of SiC →Including local field effects
- 15:5515:55, 7 June 2012 diff hist +15 Dielectric properties of SiC →Including local field effects
- 15:5315:53, 7 June 2012 diff hist +384 Bandgap of Si in GW No edit summary
- 15:3815:38, 7 June 2012 diff hist +116 Bandgap of Si in GW No edit summary
- 15:3415:34, 7 June 2012 diff hist +145 Bandgap of Si in GW No edit summary
- 15:0115:01, 7 June 2012 diff hist +368 N Bandgap of Si in GW Created page with 'Description: calculation of the bandgap of Si using various flavours of GW. ---- *INCAR <pre> </pre> *KPOINTS <pre> </pre> *POSCAR <pre> </pre> == Download == [http://www.…'
- 14:4414:44, 7 June 2012 diff hist +500 N Dielectric properties of Si Created page with 'Description: the static and frequency dependent dielectric properties of Si. ---- Please have a look at the example on [[Dielectric_properties_of_SiC|calculation of the static a…'
- 14:4014:40, 7 June 2012 diff hist +12,798 N Dielectric properties of SiC Created page with 'Description: the static and frequency dependent dielectric properties of SiC. ---- == Static dielectric properties == === Density functional perturbation theory === Let us sta…'
6 June 2012
- 17:4117:41, 6 June 2012 diff hist +4 H2O vibration No edit summary
- 17:3917:39, 6 June 2012 diff hist +4 H2O vibration No edit summary
5 June 2012
- 14:1514:15, 5 June 2012 diff hist 0 Fcc Si bandstructure No edit summary
4 June 2012
- 18:0918:09, 4 June 2012 diff hist +18 Fcc Ni DOS No edit summary
- 18:0818:08, 4 June 2012 diff hist +10 Fcc Ni No edit summary
- 18:0718:07, 4 June 2012 diff hist +32 Cd Si relaxation No edit summary
- 18:0618:06, 4 June 2012 diff hist +20 Beta-tin Si No edit summary
- 18:0618:06, 4 June 2012 diff hist +34 Cd Si volume relaxation No edit summary
- 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
- 17:2117:21, 8 February 2011 diff hist +23 N MediaWiki:Cite references link many Created page with '<li id="$1">↑ $2</li>'
- 17:2117:21, 8 February 2011 diff hist 0 MediaWiki:Cite references link many format No edit summary
- 17:2017:20, 8 February 2011 diff hist 0 MediaWiki:Cite references link many format No edit summary
- 17:1817:18, 8 February 2011 diff hist 0 MediaWiki:Cite references link many format No edit summary
- 17:1817:18, 8 February 2011 diff hist +21 N MediaWiki:Cite references link many format Created page with '<sup>$3</sup>'
14 April 2010
- 13:1913:19, 14 April 2010 diff hist +6 Main Page No edit summary current
- 12:5612:56, 14 April 2010 diff hist +73 Main Page No edit summary
- 12:5512:55, 14 April 2010 diff hist 0 m Template:TAG 1 revision current
- 12:5512:55, 14 April 2010 diff hist 0 m Template:TAGDEF 1 revision current
- 12:5512:55, 14 April 2010 diff hist 0 m Template:FILE 1 revision current
- 12:5512:55, 14 April 2010 diff hist 0 m Template:DEF 1 revision
- 12:5512:55, 14 April 2010 diff hist 0 m Template:= 1 revision current
- 12:5512:55, 14 April 2010 diff hist 0 m Template:!- 1 revision current
- 12:5512:55, 14 April 2010 diff hist 0 m The VASP Manual 1 revision
- 12:5512:55, 14 April 2010 diff hist 0 m ICHARG 1 revision
- 12:5512:55, 14 April 2010 diff hist 0 m PREC 1 revision
- 12:5412:54, 14 April 2010 diff hist 0 m POTCAR 1 revision
- 12:5412:54, 14 April 2010 diff hist 0 m INCAR 1 revision
- 12:5412:54, 14 April 2010 diff hist 0 m CHGCAR 1 revision
- 12:5412:54, 14 April 2010 diff hist 0 m WAVECAR 1 revision
- 12:5412:54, 14 April 2010 diff hist 0 m Category:INCAR 1 revision