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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
- 10:22, 5 June 2012 (diff | hist) (+4,185) N Liquid Si - Freezing (Created page with 'Description: <tt>script</tt> performs molecular dynamics runs on liquid Si a decreasing temperatures, starting at 2000 K and ending at 800 K. This should contain the transition f…')
- 23:55, 19 July 2011 (diff | hist) (+1,001) N LORBIT (Created page with '{{TAGDEF|LORBIT|0 {{!}} 1 {{!}} 2 {{!}} 5 {{!}} 10 {{!}} 11 {{!}} 12 | None }} Description: {{TAG|LORBIT}}, together with an appropriate {{TAG|RWIGS}}, determines whether the {{…')
- 23:03, 19 July 2011 (diff | hist) (0) I CONSTRAINED M
- 12:43, 19 July 2011 (diff | hist) (-16) LSORBIT
- 00:16, 1 June 2011 (diff | hist) (+4) SAXIS
- 00:14, 1 June 2011 (diff | hist) (+5,739) SAXIS
- 00:08, 1 June 2011 (diff | hist) (+81) LSORBIT
- 23:57, 31 May 2011 (diff | hist) (+16) SAXIS (→Related Tags and Sections)
- 23:54, 31 May 2011 (diff | hist) (+251) N SAXIS (Created page with '{{TAGDEF|SAXIS|[real array]| 0+ 0 1}} Description: {{TAG|SAXIS}} specifies the quantisation axis for noncollinear spins. ---- == Related Tags and Sections == {{TAG|LSORBIT}}, {{…')
- 02:28, 26 May 2011 (diff | hist) (+1) ISMEAR
- 02:28, 26 May 2011 (diff | hist) (+1) FERWE
- 02:28, 26 May 2011 (diff | hist) (+1) FERDO
- 17:48, 25 May 2011 (diff | hist) (-8) NFREE
- 17:48, 25 May 2011 (diff | hist) (-8) SPRING
- 17:47, 25 May 2011 (diff | hist) (-8) IMAGES
- 17:22, 25 May 2011 (diff | hist) (0) FERDO (→Related Tags and Sections)
- 17:22, 25 May 2011 (diff | hist) (-25) FERDO
- 17:21, 25 May 2011 (diff | hist) (+657) N FERDO (Created page with '{{TAGDEF|FERDO|[real array]}} Description: {{TAG|FERDO}} sets the occupancies of the states in the down-spin channel for {{TAG|ISMEAR}}=-2 and {{TAG|ISPIN}}=2. ---- To set the o…')
- 17:18, 25 May 2011 (diff | hist) (-20) ISMEAR
- 17:17, 25 May 2011 (diff | hist) (+245) FERWE
- 17:10, 25 May 2011 (diff | hist) (+50) ISMEAR
- 16:56, 25 May 2011 (diff | hist) (+475) N FERWE (Created page with '{{TAGDEF|FERWE|[real array]}} Description: {{TAG|FERWE}} sets the occupancies of the states for {{TAG|ISMEAR}}=-2. ---- In case of spin-polarized calculations ({{TAG|ISPIN}}=2),…')
- 16:22, 25 May 2011 (diff | hist) (+84) ISMEAR
- 14:06, 24 May 2011 (diff | hist) (-1) SIGMA
- 20:25, 23 May 2011 (diff | hist) (+205) N SIGMA (Created page with '{{TAGDEF|SIGMA|[real]|0.2}} Description: {{TAG|SIGMA}} determines the width of the smearing in eV. ---- == Related Tags and Sections == {{TAG|ISMEAR}} ---- [[The_VASP_Manual|Con…')
- 16:58, 23 May 2011 (diff | hist) (+743) ISMEAR
- 16:51, 23 May 2011 (diff | hist) (+7) ISMEAR
- 16:47, 23 May 2011 (diff | hist) (+2,554) ISMEAR
- 16:34, 23 May 2011 (diff | hist) (+167) ISMEAR
- 16:29, 23 May 2011 (diff | hist) (+484) ISMEAR
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