User contributions for Kresse
5 June 2012
- 22:0122:01, 5 June 2012 diff hist +80 N Talk:Ni 100 surface DOS Created page with 'Why the hell is NGX etc. specified. And nowadays the defaults are NGXF = 2* NGX.'
- 21:5921:59, 5 June 2012 diff hist +81 N Talk:Spin-orbit coupling in a Fe monolayer Created page with 'Do we really need to refer to the VOSKOWN flag. In PBE it is no longer required.' current
- 21:5821:58, 5 June 2012 diff hist +217 N Talk:SiC Created page with 'Any reason to set EDIFF = 1E-9. In my experience this will hardly ever stop properly in the linear response code. I think we should tell users not to go below 1E-8. Code is not r…' current
- 21:5621:56, 5 June 2012 diff hist +102 N Talk:H2O molecular dynamics Created page with 'I fear ISYM = 0 must be set. Does this work, without ISYM = 0. I would have thought it will not work.' current
- 21:5521:55, 5 June 2012 diff hist +84 Talk:O dimer No edit summary
- 21:5321:53, 5 June 2012 diff hist +47 Talk:Liquid Si - Freezing No edit summary
- 21:5221:52, 5 June 2012 diff hist +756 Liquid Si - Freezing No edit summary
- 21:4821:48, 5 June 2012 diff hist +29 N Talk:Liquid Si - Freezing Created page with 'amorphous is not crystalline!'
- 21:4621:46, 5 June 2012 diff hist +81 N Talk:H2O vibration Created page with 'Strongly recommend POTIM = 1E-6 +smaller step (POTIM = 0.015 or even better 0.01)'
- 21:4421:44, 5 June 2012 diff hist +84 N Talk:O dimer Created page with 'Unfortunately this will not quite work. Needs a non orthorhombic box + SIGMA = 0.01'