User contributions for Mmars
5 June 2012
- 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…'
19 July 2011
- 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
1 June 2011
- 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
31 May 2011
- 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}}, {{…'