User contributions for Vaspmaster

12:0112:01, 14 October 2024 diff hist +3,600‎ N Construction:Troubleshooting electronic convergence ‎ Created page with "There can be many reasons why convergence to the electronic ground state fails. Below you find some strategies to overcome convergence issues in the electronic minimization. == Step-by-step instructions == '''Step 1:''' Simplify the calculation and reduce time-to-solution. Try to create a minimal INCAR file with as few tags as possible. If the calculation converges, then gradually add them back until you find which one was causi..." current

15:5915:59, 30 August 2024 diff hist 0‎ Known issues ‎No edit summary

15:1615:16, 5 August 2024 diff hist −778‎ Category talk:Electronic minimization ‎No edit summary current Tag: Manual revert

07:0807:08, 16 July 2024 diff hist +63‎ Charge sloshing ‎No edit summary
06:3906:39, 16 July 2024 diff hist +17‎ Category:Electronic minimization ‎No edit summary

14:0014:00, 15 July 2024 diff hist +27‎ Charge sloshing ‎No edit summary
13:5913:59, 15 July 2024 diff hist 0‎ Category:Density mixing ‎No edit summary current
13:5613:56, 15 July 2024 diff hist +7‎ Category:Density mixing ‎No edit summary
13:4313:43, 15 July 2024 diff hist +13‎ Charge sloshing ‎No edit summary
12:0212:02, 15 July 2024 diff hist +49‎ Direct optimization of the orbitals ‎No edit summary current
11:5911:59, 15 July 2024 diff hist +39‎ Category:Electronic minimization ‎No edit summary
11:5611:56, 15 July 2024 diff hist −12‎ Known issues ‎No edit summary
11:5211:52, 15 July 2024 diff hist +1‎ Known issues ‎No edit summary
11:5011:50, 15 July 2024 diff hist 0‎ Known issues ‎No edit summary
11:3811:38, 15 July 2024 diff hist −46‎ Direct optimization of the orbitals ‎No edit summary
11:3411:34, 15 July 2024 diff hist −4‎ Direct optimization of the orbitals ‎No edit summary
11:3311:33, 15 July 2024 diff hist +3‎ Direct optimization of the orbitals ‎No edit summary
11:3211:32, 15 July 2024 diff hist +44‎ Direct optimization of the orbitals ‎No edit summary
11:3211:32, 15 July 2024 diff hist −1‎ Direct optimization of the orbitals ‎No edit summary
11:3111:31, 15 July 2024 diff hist +16‎ Direct optimization of the orbitals ‎No edit summary
11:3011:30, 15 July 2024 diff hist +427‎ Direct optimization of the orbitals ‎No edit summary
10:1910:19, 15 July 2024 diff hist +51‎ Category:Electronic minimization ‎No edit summary
10:1810:18, 15 July 2024 diff hist +10‎ Category:Electronic minimization ‎No edit summary Tag: Manual revert
10:1810:18, 15 July 2024 diff hist −10‎ Category:Electronic minimization ‎No edit summary Tag: Reverted
10:1710:17, 15 July 2024 diff hist −10‎ Category:Electronic minimization ‎No edit summary
10:1610:16, 15 July 2024 diff hist +49‎ Category:Electronic minimization ‎No edit summary
10:1410:14, 15 July 2024 diff hist −9‎ Category:Electronic minimization ‎No edit summary
10:1210:12, 15 July 2024 diff hist +731‎ Category:Electronic minimization ‎No edit summary
10:0910:09, 15 July 2024 diff hist +696‎ Category talk:Electronic minimization ‎No edit summary Tag: Reverted
09:5809:58, 15 July 2024 diff hist +42‎ Charge sloshing ‎No edit summary
09:5609:56, 15 July 2024 diff hist +4‎ Charge sloshing ‎No edit summary
09:5509:55, 15 July 2024 diff hist −24‎ Charge sloshing ‎No edit summary
09:5409:54, 15 July 2024 diff hist +28‎ Charge sloshing ‎No edit summary
09:5209:52, 15 July 2024 diff hist +4,253‎ N Charge sloshing ‎ Created page with "600px|thumb|Fig. 1: A handwaving illustration of charge sloshing. A very handwaving illustration of the phenomenon of charge sloshing during the electronic optimization is shown in Fig. 1: * Suppose we have a system with two chemically identical sites (Site 1 and 2), and suppose that in step ''N'' of the electronic optimization the situation is as follows: : At the beginning of iteration ''N'', Site 1 is occupied by 2 electrons, Site 2 is empty...."

11:3811:38, 12 July 2024 diff hist 0‎ N File:Sloshing1.png ‎No edit summary current
11:3211:32, 12 July 2024 diff hist −26‎ Template:Table - Output interval options ‎No edit summary current

18:2318:23, 2 July 2024 diff hist +36‎ MAGMOM ‎No edit summary Tag: Reverted
12:5612:56, 2 July 2024 diff hist +82‎ Category talk:Electronic minimization ‎No edit summary Tag: Reverted
12:5212:52, 2 July 2024 diff hist +58‎ Category:Electronic minimization ‎No edit summary
12:4612:46, 2 July 2024 diff hist −2‎ Category:Electronic minimization ‎No edit summary
11:5611:56, 2 July 2024 diff hist −40‎ TIME ‎No edit summary current

12:3512:35, 30 June 2024 diff hist 0‎ IMIX ‎ →‎{{TAG|IMIX}}=4: Broyden's 2nd method and Pulay-mixing method (default)

10:4110:41, 28 June 2024 diff hist +226‎ N Talk:Direct optimization of the orbitals ‎ Created page with "* Add a sentence about incorporating the orthogonality constraints into the free energy functional (by Langrangian multipliers). The gradient mentioned on this page is not the gradient of the free energy, but of a Langrangian." current