User contributions for Karsai

17 October 2024

• 14:1014:10, 17 October 2024 diff hist +173‎ HESSEMAT ‎No edit summary current
• 14:1014:10, 17 October 2024 diff hist +174‎ TILAMBDA ‎No edit summary current
• 14:0814:08, 17 October 2024 diff hist +8‎ TILAMBDA ‎No edit summary
• 14:0714:07, 17 October 2024 diff hist −1‎ HESSEMAT ‎ →‎Related tags and articles
• 14:0714:07, 17 October 2024 diff hist +67‎ HESSEMAT ‎No edit summary
• 14:0614:06, 17 October 2024 diff hist −509‎ TI LAMBDA ‎ Blanked the page current Tag: Blanking
• 14:0614:06, 17 October 2024 diff hist +509‎ N TILAMBDA ‎ Created page with "{{DISPLAYTITLE:TILAMBDA}} {{TAGDEF|TILAMBDA|real | 0.0}} Description: {{TAG|TILAMBDA}} defines the coupling parameter <math>\lambda</math> used in Thermodynamic integration with harmonic reference. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>. == Related tags and articles == {{TAG|HESSEMAT}}, {{TAG|REPORT}} Category:INCARCategory:Adva..."
• 14:0614:06, 17 October 2024 diff hist −1‎ Thermodynamic integration calculations ‎ →‎Alternative way of thermodynamic integration for harmonic solid current
• 14:0514:05, 17 October 2024 diff hist −3‎ TI LAMBDA ‎No edit summary
• 14:0414:04, 17 October 2024 diff hist +1‎ TI LAMBDA ‎No edit summary Tag: Manual revert
• 14:0414:04, 17 October 2024 diff hist −1‎ TI LAMBDA ‎No edit summary Tags: Manual revert Reverted
• 14:0414:04, 17 October 2024 diff hist +1‎ TI LAMBDA ‎No edit summary Tag: Reverted
• 14:0414:04, 17 October 2024 diff hist +16‎ TI LAMBDA ‎No edit summary
• 14:0314:03, 17 October 2024 diff hist +66‎ TI LAMBDA ‎No edit summary
• 14:0314:03, 17 October 2024 diff hist +16‎ HESSEMAT ‎No edit summary
• 14:0214:02, 17 October 2024 diff hist +1‎ HESSEMAT ‎No edit summary
• 14:0214:02, 17 October 2024 diff hist +68‎ HESSEMAT ‎No edit summary
• 14:0114:01, 17 October 2024 diff hist +7,116‎ Thermodynamic integration ‎No edit summary current Tag: Manual revert
• 14:0014:00, 17 October 2024 diff hist −50‎ TI LAMBDA ‎No edit summary
• 13:5913:59, 17 October 2024 diff hist +3‎ TI LAMBDA ‎No edit summary
• 13:5913:59, 17 October 2024 diff hist −30‎ TI LAMBDA ‎No edit summary
• 13:5713:57, 17 October 2024 diff hist −7,116‎ Thermodynamic integration ‎ Blanked the page Tags: Blanking Reverted
• 13:5613:56, 17 October 2024 diff hist +960‎ Thermodynamic integration calculations ‎No edit summary
• 13:5513:55, 17 October 2024 diff hist +5,794‎ Thermodynamic integration ‎No edit summary
• 13:5313:53, 17 October 2024 diff hist −16‎ The VASP Manual ‎ →‎Featured topics

16 October 2024

• 14:1614:16, 16 October 2024 diff hist −51‎ SPRING V0 ‎No edit summary current
• 14:1614:16, 16 October 2024 diff hist −51‎ SPRING R0 ‎No edit summary current
• 14:1614:16, 16 October 2024 diff hist −51‎ SPRING K ‎No edit summary current
• 14:1514:15, 16 October 2024 diff hist −31‎ SHAKETOL ‎No edit summary current
• 14:1514:15, 16 October 2024 diff hist −31‎ SHAKEMAXITER ‎No edit summary current
• 14:1414:14, 16 October 2024 diff hist −32‎ REPORT ‎No edit summary current
• 14:1414:14, 16 October 2024 diff hist −69‎ PENALTYPOT ‎No edit summary current
• 14:1314:13, 16 October 2024 diff hist −31‎ LBLUEOUT ‎ →‎Related tags and articles current
• 14:1314:13, 16 October 2024 diff hist −31‎ INCREM ‎No edit summary current
• 14:1314:13, 16 October 2024 diff hist −38‎ ICONST ‎ →‎Related tags and articles current
• 14:1214:12, 16 October 2024 diff hist −51‎ FBIAS R0 ‎ →‎Related tags and articles current
• 14:1214:12, 16 October 2024 diff hist −51‎ FBIAS D ‎No edit summary current
• 14:1114:11, 16 October 2024 diff hist −51‎ FBIAS A ‎No edit summary current
• 14:1014:10, 16 October 2024 diff hist +226‎ Thermodynamic integration calculations ‎No edit summary
• 14:0614:06, 16 October 2024 diff hist −69‎ VCAIMAGES ‎No edit summary current
• 14:0514:05, 16 October 2024 diff hist −53‎ NCORE IN IMAGE1 ‎ →‎Related tags and articles current
• 14:0514:05, 16 October 2024 diff hist −69‎ SCALEE ‎No edit summary current
• 14:0414:04, 16 October 2024 diff hist −3,036‎ SCALEE ‎No edit summary
• 14:0314:03, 16 October 2024 diff hist +45‎ Thermodynamic integration calculations ‎No edit summary
• 14:0214:02, 16 October 2024 diff hist +2,382‎ N Thermodynamic integration calculations ‎ Created page with "A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference {{cite|dorner:PRL:2018}} ('''caution''': the tag ''ISPECIAL''=0 used in that reference is not valid anymore, instead the tag {{TAG|PHON_NSTRUCT}}=-1 is used). The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation. By default {{TAG|SCALEE}}=1 and the scaling of the..."
• 14:0014:00, 16 October 2024 diff hist −49‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to current
• 13:5913:59, 16 October 2024 diff hist +1,322‎ N Thermodynamic integration ‎ Created page with "A detailed description of thermodynamic integration is given in reference {{cite|dorner:PRL:2018}}. The free energy of a fully interacting system can be written as the sum of the free energy a non-interacting reference system and the difference in the free energy of the fully interacting system and the non-interacting system ::<math> F_{1} = F_{0} + \Delta F_{0\rightarrow 1} </math>. Using thermodynamic integration the free energy difference between the two systems i..."
• 13:5613:56, 16 October 2024 diff hist +30‎ Category:Advanced molecular-dynamics sampling ‎ →‎Thermodynamic integration
• 13:5413:54, 16 October 2024 diff hist −2,206‎ Slow-growth approach ‎No edit summary current
• 13:5413:54, 16 October 2024 diff hist +2,241‎ N Slow-growth approach calculations ‎ Created page with "== Anderson thermostat == * For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt> has to be specified. For a slow-growth approach run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDAL..." current