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Jump to navigationJump to search- 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
