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- 11:50, 5 June 2012 (diff | hist) (+56) Constraining local magnetic moments
- 11:49, 5 June 2012 (diff | hist) (+1,055) N Constraining local magnetic moments (Created page with 'Description: ---- *INCAR <pre> SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT …')
- 11:47, 5 June 2012 (diff | hist) (+731) N Spin-orbit coupling in a Ni monolayer (Created page with 'Description: Spin-orbit coupling (SOC) in a freestanding Ni monolayer. ---- *INCAR <pre> SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEA…')
- 11:45, 5 June 2012 (diff | hist) (+731) N Spin-orbit coupling in a Fe monolayer (Created page with 'Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer. ---- *INCAR <pre> SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEA…')
- 11:37, 5 June 2012 (diff | hist) (+897) N NiO LSDA+U (Created page with 'Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach). ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 ED…')
- 11:31, 5 June 2012 (diff | hist) (+674) N NiO (Created page with 'Description: NiO, an antiferromagnet. ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMI…')
- 11:29, 5 June 2012 (diff | hist) (+15) Fcc Ni (revisited)
- 11:28, 5 June 2012 (diff | hist) (+555) N Fcc Ni (revisited) (Created page with 'Description: spin polarized fcc Ni. ---- *INCAR <pre> SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 </pre> *KPOINTS <pre> k…')
- 11:16, 5 June 2012 (diff | hist) (+1,748) N Vibrational frequencies of CO on Ni 111 surface (Created page with 'Description: compute the vibrational frequencies of CO@Ni(111) (on top). ---- *INCAR <pre> SYSTEM= CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIG…')
- 11:12, 5 June 2012 (diff | hist) (0) Ni 111 surface high precision
- 11:12, 5 June 2012 (diff | hist) (+1,810) N Partial DOS of CO on Ni 111 surface (Created page with 'Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. ---- *INCAR <pre> general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) …')
- 11:08, 5 June 2012 (diff | hist) (+961) N Ni 111 surface high precision (Created page with 'Description: compute the work function of a Ni (111) surface. ---- *INCAR <pre> ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 IS…')
- 10:59, 5 June 2012 (diff | hist) (+1,078) N CO on Ni 111 surface (Created page with 'Description: adsorb a CO molecule at the top site of a Ni (111) surface. ---- *INCAR <pre> ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX …')
- 10:57, 5 June 2012 (diff | hist) (+964) N Ni 111 surface relaxation (Created page with 'Description: relax the first two layers of a Ni (111) surface. ---- *INCAR <pre> general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR …')
- 10:55, 5 June 2012 (diff | hist) (+30) Ni 100 surface bandstructure
- 10:54, 5 June 2012 (diff | hist) (+1,998) N Ni 100 surface bandstructure (Created page with 'Description: the bandstructure of a Ni (100) surface. ---- *INCAR <pre> ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA =…')
- 10:45, 5 June 2012 (diff | hist) (+1,550) N Ni 100 surface DOS (Created page with 'Description: the local density of states (LDOS) of a Ni (100) surface. ---- *INCAR <pre> general: SYSTEM = clean (100) Ni surface ISMEAR = -5 ALGO=V spin: ISPIN…')
- 10:42, 5 June 2012 (diff | hist) (+932) N Ni 100 surface relaxation (Created page with 'Description: relax the first two layers of a Ni (100) surface. ---- *INCAR <pre> ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEA…')
- 10:23, 5 June 2012 (diff | hist) (-22) Liquid Si - Freezing
- 10:23, 5 June 2012 (diff | hist) (+183) Liquid Si - Freezing
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