User contributions for Mmars

11:5011:50, 5 June 2012 diff hist +56‎ Constraining local magnetic moments ‎No edit summary
11:4911:49, 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 …'
11:4711:47, 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…'
11:4511:45, 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…'
11:3711:37, 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…'
11:3111:31, 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…'
11:2911:29, 5 June 2012 diff hist +15‎ Fcc Ni (revisited) ‎No edit summary
11:2811:28, 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…'
11:1611:16, 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…'
11:1211:12, 5 June 2012 diff hist 0‎ Ni 111 surface high precision ‎No edit summary
11:1211:12, 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) …'
11:0811:08, 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…'
10:5910:59, 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 …'
10:5710:57, 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 …'
10:5510:55, 5 June 2012 diff hist +30‎ Ni 100 surface bandstructure ‎No edit summary
10:5410:54, 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 =…'
10:4510:45, 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…'
10:4210:42, 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…'
10:2310:23, 5 June 2012 diff hist −22‎ Liquid Si - Freezing ‎No edit summary
10:2310:23, 5 June 2012 diff hist +183‎ Liquid Si - Freezing ‎No edit summary
10:2210:22, 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…'

23:5523:55, 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 {{…'
23:0323:03, 19 July 2011 diff hist 0‎ I CONSTRAINED M ‎No edit summary
12:4312:43, 19 July 2011 diff hist −16‎ LSORBIT ‎No edit summary

00:1600:16, 1 June 2011 diff hist +4‎ SAXIS ‎No edit summary
00:1400:14, 1 June 2011 diff hist +5,739‎ SAXIS ‎No edit summary
00:0800:08, 1 June 2011 diff hist +81‎ LSORBIT ‎No edit summary

23:5723:57, 31 May 2011 diff hist +16‎ SAXIS ‎ →‎Related Tags and Sections
23:5423:54, 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}}, {{…'

02:2802:28, 26 May 2011 diff hist +1‎ ISMEAR ‎No edit summary
02:2802:28, 26 May 2011 diff hist +1‎ FERWE ‎No edit summary
02:2802:28, 26 May 2011 diff hist +1‎ FERDO ‎No edit summary

17:4817:48, 25 May 2011 diff hist −8‎ NFREE ‎No edit summary
17:4817:48, 25 May 2011 diff hist −8‎ SPRING ‎No edit summary
17:2217:22, 25 May 2011 diff hist 0‎ FERDO ‎ →‎Related Tags and Sections
17:2217:22, 25 May 2011 diff hist −25‎ FERDO ‎No edit summary
17:2117:21, 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…'
17:1817:18, 25 May 2011 diff hist −20‎ ISMEAR ‎No edit summary
17:1717:17, 25 May 2011 diff hist +245‎ FERWE ‎No edit summary
17:1017:10, 25 May 2011 diff hist +50‎ ISMEAR ‎No edit summary
16:5616:56, 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),…'
16:2216:22, 25 May 2011 diff hist +84‎ ISMEAR ‎No edit summary

14:0614:06, 24 May 2011 diff hist −1‎ SIGMA ‎No edit summary

20:2520:25, 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…'
16:5816:58, 23 May 2011 diff hist +743‎ ISMEAR ‎No edit summary
16:5116:51, 23 May 2011 diff hist +7‎ ISMEAR ‎No edit summary
16:4716:47, 23 May 2011 diff hist +2,554‎ ISMEAR ‎No edit summary
16:3416:34, 23 May 2011 diff hist +167‎ ISMEAR ‎No edit summary
16:2916:29, 23 May 2011 diff hist +484‎ ISMEAR ‎No edit summary
16:1216:12, 23 May 2011 diff hist +1‎ ISMEAR ‎No edit summary

5 June 2012

19 July 2011

1 June 2011

31 May 2011

26 May 2011

25 May 2011

24 May 2011

23 May 2011