User contributions for Mmars
5 June 2012
- 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