User contributions for Mmars
8 February 2011
- 14:5314:53, 8 February 2011 diff hist +1 INIMIX No edit summary
- 14:5314:53, 8 February 2011 diff hist −1 BMIX No edit summary
- 14:5314:53, 8 February 2011 diff hist +259 BMIX No edit summary
- 14:5214:52, 8 February 2011 diff hist +280 INIMIX No edit summary
- 14:4914:49, 8 February 2011 diff hist +160 N Talk:INIMIX Created page with 'I think the description of INIMIX=2 in the manual was incorrect. It says INIMIX=2 is equal to INIMIX=2 and AMIX=1, which should probably be INIMIX=0 and AMIX=1.' current
- 14:4714:47, 8 February 2011 diff hist +1,080 N INIMIX Created page with '{{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}} Description: {{TAG|INIMIX}} determines the functional form of the initial mixing matrix in the Broyden scheme ({{TAG|IMIX}}=4). ---- The in…'
- 14:1314:13, 8 February 2011 diff hist +11 IMIX No edit summary
- 13:4013:40, 8 February 2011 diff hist +456 IMIX No edit summary
- 10:0510:05, 8 February 2011 diff hist +218 IMIX No edit summary
7 February 2011
- 17:4717:47, 7 February 2011 diff hist +2 IMIX No edit summary
- 17:4317:43, 7 February 2011 diff hist +52 IMIX No edit summary
- 17:4217:42, 7 February 2011 diff hist +467 IMIX No edit summary
- 17:3117:31, 7 February 2011 diff hist +842 IMIX No edit summary
- 17:1117:11, 7 February 2011 diff hist −24 IMIX No edit summary
- 17:1017:10, 7 February 2011 diff hist +181 N Talk:IMIX Created page with 'The third eq. in explanation of the Verlet algorith (in the Tschebycheff sec.) looks wrong (\rho_{N+1} on the RHS). It is a literal copy of what is in the VASP manual at the mome…' current
- 17:0817:08, 7 February 2011 diff hist +514 IMIX No edit summary
- 16:5816:58, 7 February 2011 diff hist +361 IMIX No edit summary
- 16:5016:50, 7 February 2011 diff hist +209 IMIX No edit summary
- 16:4716:47, 7 February 2011 diff hist +200 IMIX No edit summary
- 16:4516:45, 7 February 2011 diff hist +358 IMIX No edit summary
- 16:3816:38, 7 February 2011 diff hist +608 N IMIX Created page with '{{TAGDEF|IMIX|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4|4}} Description: {{TAG|IMIX}} specifies the type of mixing. ---- *{{TAG|IMIX}}=0 *{{TAG|IMIX}}=1 *{{TAG|IMIX}}=2 *{{TAG|IMIX}}=3 …'
- 16:3316:33, 7 February 2011 diff hist +594 N BMIX Created page with '{{TAGDEF|BMIX|[real]|1.0}} Description: {{TAG|BMIX}} sets the cutoff wave vector for Kerker mixing scheme<ref name="kerker:prb:81"/> ({{TAG|IMIX}}=1 and/or {{TAG|INIMIX}}=1). --…'
- 15:4815:48, 7 February 2011 diff hist +471 N AMIX Created page with '{{TAGDEF|AMIX|[real]}} {{DEF|AMIX|0.8|if {{TAG|ISPIN}}{{=}}1 and one uses US-PPs|0.4|if {{TAG|ISPIN}}{{=}}2 and one uses US-PPs|0.4|if one uses PAW datasets}} Description: {{TAG…'
4 February 2011
- 14:4014:40, 4 February 2011 diff hist +736 LMAXPAW No edit summary
- 13:3413:34, 4 February 2011 diff hist +400 N LMAXPAW Created page with '{{TAGDEF|LMAXPAW|[integer]|2''l''<sub> max</sub>, where ''l''<sub> max</sub> is the maximum angular quantum number of the PAW partial waves in the {{FILE|POTCAR}} file.}} Descri…'
- 13:1513:15, 4 February 2011 diff hist +116 N Category:Projector-augmented-wave method Created page with 'PAW control tags and articles that discuss the PAW method. ---- Contents PAW'
- 13:0613:06, 4 February 2011 diff hist +1,205 N ADDGRID Created page with '{{TAGDEF|ADDGRID|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|ADDGRID}} determines whether an additional support grid is used for the evaluation of the augmentation charge…'
- 12:4912:49, 4 February 2011 diff hist +16 LMAXMIX No edit summary
- 12:2312:23, 4 February 2011 diff hist +53 GGA →References
- 12:2212:22, 4 February 2011 diff hist +53 GGA →References
- 12:2112:21, 4 February 2011 diff hist +86 GGA No edit summary
- 12:1912:19, 4 February 2011 diff hist −4 IALGO →References
- 12:1712:17, 4 February 2011 diff hist −1 LREAL →References
- 12:1712:17, 4 February 2011 diff hist −1 Vaspwiki standards →Related Tags and Sections
- 12:0212:02, 4 February 2011 diff hist +633 GGA No edit summary
- 11:4511:45, 4 February 2011 diff hist +679 GGA No edit summary
3 February 2011
- 18:0918:09, 3 February 2011 diff hist +463 N GGA Created page with '{{TAGDEF|GGA|PW {{!}} PB {{!}} LM {{!}} 91 {{!}} PE {{!}} RP {{!}} PS {{!}} AM| type of exchange-correlation in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|GGA…'
- 13:0513:05, 3 February 2011 diff hist +516 EDIFFG No edit summary
- 13:0313:03, 3 February 2011 diff hist +139 N EDIFFG Created page with '{{TAGDEF|EDIFFG|[real]|{{TAG|EDIFF}}×10}} Description: {{TAG|EDIFFG}} ... ---- ---- Contents Category:INCAR'
- 11:4011:40, 3 February 2011 diff hist +610 Vaspwiki standards No edit summary
- 11:2711:27, 3 February 2011 diff hist +1 Vaspwiki standards No edit summary
- 11:2011:20, 3 February 2011 diff hist +882 Vaspwiki standards No edit summary
- 11:1311:13, 3 February 2011 diff hist +212 Vaspwiki standards No edit summary
- 11:1011:10, 3 February 2011 diff hist +1,646 N Vaspwiki standards Created page with '*You might start a page on the INCAR-tag "tagname" as follows <pre>{{TAGDEF|TAGNAME|val1 [{{!}} val2 {{!}} val3 {{!}} .. ] [|default] }}</pre> :Examples: # <pre>{{TAGDEF|NELM|[…'
2 February 2011
- 17:0917:09, 2 February 2011 diff hist +51 Talk:Specific hybrid functionals No edit summary current
- 16:5616:56, 2 February 2011 diff hist +61 HFSCREEN No edit summary
- 16:4516:45, 2 February 2011 diff hist +37 Talk:HFSCREEN No edit summary current
- 16:4516:45, 2 February 2011 diff hist +176 N Talk:HFSCREEN Created page with 'I propose we create a separate section with the theory and equations for "range separated hybrid functionals". The link is already inserted in the text of the HFSCREEN article.'
- 16:4216:42, 2 February 2011 diff hist +61 N Talk:Specific hybrid functionals Created page with 'I'm not sure about HFSCREEN = 0.3 for HSE03. Is this correct?'
- 16:3816:38, 2 February 2011 diff hist +23 HFSCREEN No edit summary
- 16:3616:36, 2 February 2011 diff hist +1 HFSCREEN No edit summary
- 16:3516:35, 2 February 2011 diff hist +37 HFSCREEN No edit summary
- 16:3016:30, 2 February 2011 diff hist +283 HFSCREEN No edit summary
- 16:2916:29, 2 February 2011 diff hist +482 N HFSCREEN Created page with '{{TAGDEF|HFSCREEN|[real]|none}} Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[hybrid_functionals#range_separated|range separated hybrid functionals…'
- 15:2815:28, 2 February 2011 diff hist +24 ROPT No edit summary
- 15:2715:27, 2 February 2011 diff hist +56 LHFCALC No edit summary
- 14:5114:51, 2 February 2011 diff hist +53 LREAL →References
- 14:4914:49, 2 February 2011 diff hist +53 IALGO →References
- 14:4914:49, 2 February 2011 diff hist +55 IALGO →References
- 14:4814:48, 2 February 2011 diff hist +47 IALGO →References
- 14:4414:44, 2 February 2011 diff hist +1 IALGO →References
- 14:4314:43, 2 February 2011 diff hist −2 IALGO →References
- 14:4314:43, 2 February 2011 diff hist +53 IALGO →References
- 14:4014:40, 2 February 2011 diff hist +57 ISTART No edit summary
- 00:0700:07, 2 February 2011 diff hist −2 LMAXFOCKAE No edit summary
- 00:0700:07, 2 February 2011 diff hist 0 LMAXFOCKAE No edit summary
- 00:0600:06, 2 February 2011 diff hist +3 LMAXFOCKAE No edit summary
- 00:0600:06, 2 February 2011 diff hist +9 LMAXFOCKAE No edit summary
- 00:0500:05, 2 February 2011 diff hist +1,264 N LMAXFOCKAE Created page with '{{TAGDEF|LMAXFOCKAE|[integer]|-1}} Description: {{TAG|LMAXFOCKAE}} sets the maximum angular quantum number ''l'' for the "accurate" augmentation of charge densities in Hartree-F…'
1 February 2011
- 21:5221:52, 1 February 2011 diff hist +20 LMAXFOCK →Related Tags and Sections
- 20:5920:59, 1 February 2011 diff hist 0 LMAXFOCK No edit summary
- 20:5820:58, 1 February 2011 diff hist +1,183 N LMAXFOCK Created page with '{{TAGDEF|LMAXFCOK|[integer]|4}} Description: {{TAG|LMAXFOCK}} sets the maximum angular momentum quantum number ''l'' for the augmentation of charge densities in Hartree-Fock typ…'
- 20:4020:40, 1 February 2011 diff hist +64 N Category:VASP Created page with 'This is the top-level category ---- Contents' current
- 20:3420:34, 1 February 2011 diff hist +289 N TIME Created page with '{{TAGDEF|TIME|[real]|0.4}} Description: {{TAG|TIME}} controls the time step for {{TAG|IALGO}}=5X and for the initial (steepest descent) phase of {{TAG|IALGO}}=4X. ---- == Relate…'
- 20:2920:29, 1 February 2011 diff hist 0 LHFCALC No edit summary
- 20:2820:28, 1 February 2011 diff hist +1 LHFCALC No edit summary
- 20:2720:27, 1 February 2011 diff hist +311 LHFCALC No edit summary
- 20:2320:23, 1 February 2011 diff hist +59 LHFCALC No edit summary
- 20:2120:21, 1 February 2011 diff hist +115 LHFCALC No edit summary
- 20:1720:17, 1 February 2011 diff hist 0 LHFCALC No edit summary
- 20:1720:17, 1 February 2011 diff hist +59 LHFCALC No edit summary
- 20:1320:13, 1 February 2011 diff hist +1,246 LHFCALC No edit summary
- 20:0720:07, 1 February 2011 diff hist +92 IALGO →Direct optimization
- 20:0020:00, 1 February 2011 diff hist −1 LHFCALC No edit summary
- 20:0020:00, 1 February 2011 diff hist +278 N LHFCALC Created page with '{{TAGDEF|LHFCALC|.TRUE. [{{!}} .FALSE. |.FALSE.}} Description: {{TAG|LHFCALC}} specifies whether Hartree-Fock/DFT hybrid functional type calculations are performed. ---- == Rel…'
- 19:5719:57, 1 February 2011 diff hist +20 ALDAC No edit summary
- 19:5719:57, 1 February 2011 diff hist +20 AGGAC No edit summary
- 19:5619:56, 1 February 2011 diff hist +20 AGGAX No edit summary
- 19:5419:54, 1 February 2011 diff hist +20 AEXX No edit summary
- 17:0817:08, 1 February 2011 diff hist +1,363 N ALDAC Created page with '{{TAGDEF|ALDAC|[real]|1.0}} Description: {{TAG|ALDAC}} specifies the fraction of LDA correlation in a Hartree-Fock/DFT hybrid functional type calculation. ---- The sum of the fr…'
- 17:0717:07, 1 February 2011 diff hist +1,387 N AGGAC Created page with '{{TAGDEF|AGGAC|[real]|1.0}} Description: {{TAG|AGGAC}} specifies the fraction of gradient corrections to the correlation in a Hartree-Fock/DFT hybrid functional type calculation…'
- 17:0617:06, 1 February 2011 diff hist +1,397 N AGGAX Created page with '{{TAGDEF|AGGAX|[real]|1.0-{{TAG|AEXX}}}} Description: {{TAG|AGGAX}} specifies the fraction of gradient corrections to the exchange in a Hartree-Fock/DFT hybrid functional type c…'
- 17:0317:03, 1 February 2011 diff hist +17 AEXX No edit summary
- 17:0217:02, 1 February 2011 diff hist +148 AEXX No edit summary
- 16:5716:57, 1 February 2011 diff hist +907 AEXX No edit summary
- 16:5216:52, 1 February 2011 diff hist +345 N AEXX Created page with '{{TAGDEF|AEXX|[real]}} {{DEF|AEXX|0.25|if {{TAG|LHFCALC}}{{=}}.TRUE.|0|otherwise}} Description: {{TAG|AEXX}} specifies the fraction of exact exchange in a Hartree-Fock/DFT hybri…'
- 16:2116:21, 1 February 2011 diff hist +23 Talk:ROPT No edit summary current
- 16:2016:20, 1 February 2011 diff hist +113 N Talk:ROPT Created page with 'I left out the bit at the very bottom of: http://cms.mpi.univie.ac.at/vasp/vasp/LREAL_tag_and_ROPT_tag.html#3840'
- 16:1916:19, 1 February 2011 diff hist +396 ROPT No edit summary
- 16:1716:17, 1 February 2011 diff hist +7 LREAL No edit summary