User contributions for Kresse
14 March 2017
- 11:3211:32, 14 March 2017 diff hist +58 LMAXFOCKAE No edit summary
13 March 2017
- 18:1818:18, 13 March 2017 diff hist −21 LSPECTRALGW No edit summary
- 18:1818:18, 13 March 2017 diff hist +1 LSPECTRALGW No edit summary
- 18:1518:15, 13 March 2017 diff hist +140 LSPECTRALGW No edit summary
- 18:1318:13, 13 March 2017 diff hist −29 LSPECTRALGW No edit summary
- 17:5517:55, 13 March 2017 diff hist 0 LSPECTRAL →Related Tags and Sections
- 17:5517:55, 13 March 2017 diff hist +1 LSPECTRAL →Related Tags and Sections
- 17:5417:54, 13 March 2017 diff hist +20 LSPECTRAL →Related Tags and Sections
- 17:5317:53, 13 March 2017 diff hist +3 LSPECTRALGW →Related Tags and Sections
- 17:5317:53, 13 March 2017 diff hist −117 LSPECTRALGW →Example Calculations using this Tag
- 17:5217:52, 13 March 2017 diff hist +1,263 N LSPECTRALGW Created page with "{{TAGDEF|LSPECTRALGW|.FALSE. {{!}} .TRUE.}} {{DEF|LSPECTRALGW|.TRUE.|if {{TAG|NOMEGA}}>2}} Description: {{TAG|LSPECTRALGW}} specifies to use the spectral method. ---- If {{T..."
- 17:5017:50, 13 March 2017 diff hist +2 MAXMEM No edit summary
- 17:4817:48, 13 March 2017 diff hist +455 MAXMEM No edit summary
- 17:4417:44, 13 March 2017 diff hist −12 MAXMEM No edit summary
6 June 2012
- 12:5112:51, 6 June 2012 diff hist +23 H2O vibration No edit summary
- 12:4812:48, 6 June 2012 diff hist +403 H2O vibration No edit summary
- 11:1511:15, 6 June 2012 diff hist +69 H2O vibration No edit summary
- 11:0911:09, 6 June 2012 diff hist +5 H2O vibration No edit summary
- 11:0711:07, 6 June 2012 diff hist +59 H2O vibration No edit summary
- 11:0411:04, 6 June 2012 diff hist −81 Talk:H2O vibration Blanked the page current
- 11:0411:04, 6 June 2012 diff hist +2 H2O vibration No edit summary
- 11:0111:01, 6 June 2012 diff hist +66 Vibrational frequencies of CO on Ni 111 surface No edit summary
- 11:0011:00, 6 June 2012 diff hist +48 Vibrational frequencies of CO on Ni 111 surface No edit summary
- 10:5910:59, 6 June 2012 diff hist +497 Vibrational frequencies of CO on Ni 111 surface No edit summary
- 10:5510:55, 6 June 2012 diff hist +3 Vibrational frequencies of CO on Ni 111 surface No edit summary
- 10:5310:53, 6 June 2012 diff hist −34 Partial DOS of CO on Ni 111 surface No edit summary
- 10:5210:52, 6 June 2012 diff hist +4 Ni 111 surface high precision No edit summary
- 10:5110:51, 6 June 2012 diff hist −83 Talk:Ni 111 surface high precision Blanked the page current
- 10:5110:51, 6 June 2012 diff hist +4 CO on Ni 111 surface No edit summary
- 10:5010:50, 6 June 2012 diff hist +4 Ni 111 surface relaxation No edit summary
- 10:4910:49, 6 June 2012 diff hist −275 Talk:Ni 100 surface DOS Blanked the page current
- 10:4910:49, 6 June 2012 diff hist +15 Ni 100 surface DOS No edit summary
- 10:4810:48, 6 June 2012 diff hist −125 Ni 100 surface bandstructure No edit summary
- 10:4710:47, 6 June 2012 diff hist −82 Ni 100 surface DOS No edit summary
- 10:4210:42, 6 June 2012 diff hist +4 Ni 100 surface relaxation No edit summary
- 10:3810:38, 6 June 2012 diff hist −2 Liquid Si - Freezing No edit summary
- 10:3410:34, 6 June 2012 diff hist +48 H2O molecular dynamics No edit summary
- 10:3110:31, 6 June 2012 diff hist −168 Talk:O dimer Blanked the page current
5 June 2012
- 22:0522:05, 5 June 2012 diff hist +83 N Talk:Ni 111 surface high precision Created page with 'Why ENMAX = 400. How is the related or required for work function ? Again ALGO = V.'
- 22:0222:02, 5 June 2012 diff hist +195 Talk:Ni 100 surface DOS No edit summary
- 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'