User contributions for Karsai

18 March 2019

• 15:3115:31, 18 March 2019 diff hist −30‎ Harris-Foulkes functional ‎No edit summary
• 15:1615:16, 18 March 2019 diff hist −1‎ Harris-Foulkes functional ‎No edit summary
• 15:1515:15, 18 March 2019 diff hist +10‎ Harris-Foulkes functional ‎No edit summary
• 15:1515:15, 18 March 2019 diff hist −2‎ Harris-Foulkes functional ‎No edit summary
• 15:1415:14, 18 March 2019 diff hist +14‎ Category:Electronic minimization ‎No edit summary
• 15:1315:13, 18 March 2019 diff hist 0‎ Wrap-around errors ‎No edit summary
• 15:1215:12, 18 March 2019 diff hist +1‎ Wrap-around errors ‎No edit summary
• 15:1215:12, 18 March 2019 diff hist +28‎ Wrap-around errors ‎No edit summary
• 15:0615:06, 18 March 2019 diff hist 0‎ N File:Wrap errors spheres.png ‎No edit summary current
• 15:0115:01, 18 March 2019 diff hist +29‎ Wrap-around errors ‎No edit summary
• 15:0015:00, 18 March 2019 diff hist +385‎ Wrap-around errors ‎No edit summary
• 13:4713:47, 18 March 2019 diff hist +25‎ Wrap-around errors ‎No edit summary
• 13:4113:41, 18 March 2019 diff hist +40‎ Wrap-around errors ‎No edit summary
• 13:4113:41, 18 March 2019 diff hist −40‎ Wrap-around errors ‎No edit summary
• 13:4113:41, 18 March 2019 diff hist +21‎ Wrap-around errors ‎No edit summary
• 13:3913:39, 18 March 2019 diff hist +92‎ Wrap-around errors ‎No edit summary
• 13:3713:37, 18 March 2019 diff hist +81‎ Wrap-around errors ‎No edit summary
• 13:3513:35, 18 March 2019 diff hist +53‎ Wrap-around errors ‎No edit summary
• 13:3413:34, 18 March 2019 diff hist +13‎ Wrap-around errors ‎No edit summary
• 13:3313:33, 18 March 2019 diff hist −13‎ Wrap-around errors ‎No edit summary
• 13:3313:33, 18 March 2019 diff hist +95‎ Wrap-around errors ‎No edit summary
• 13:3113:31, 18 March 2019 diff hist +7‎ Wrap-around errors ‎No edit summary
• 13:3113:31, 18 March 2019 diff hist +7‎ Wrap-around errors ‎No edit summary
• 13:3013:30, 18 March 2019 diff hist +2‎ Wrap-around errors ‎No edit summary
• 13:3013:30, 18 March 2019 diff hist −3‎ Wrap-around errors ‎No edit summary
• 13:2913:29, 18 March 2019 diff hist +89‎ Wrap-around errors ‎No edit summary
• 13:2713:27, 18 March 2019 diff hist +10‎ Wrap-around errors ‎No edit summary
• 13:2713:27, 18 March 2019 diff hist +16‎ Wrap-around errors ‎No edit summary
• 13:2013:20, 18 March 2019 diff hist 0‎ Wrap-around errors ‎No edit summary
• 13:1913:19, 18 March 2019 diff hist +3,364‎ N Wrap-around errors ‎ Created page with "In this section we will discuss wrap around errors. Wrap around errors arise if the FFT meshes are not sufficiently large. It can be shown that no errors exist if the FFT mesh..."
• 13:1213:12, 18 March 2019 diff hist +65‎ Category:Electronic minimization ‎ →‎Theory
• 13:0213:02, 18 March 2019 diff hist −2‎ RMM-DIIS ‎No edit summary
• 13:0213:02, 18 March 2019 diff hist +1,659‎ N RMM-DIIS ‎ Created page with "The schemes like {{TAG|Davidson iteration scheme}} and {{TAG|Conjugate gradient optimization}}, try to optimize the expectation value of the Hamiltonian for each wavefunction..."
• 12:5412:54, 18 March 2019 diff hist +104‎ Category:Electronic minimization ‎No edit summary
• 11:4811:48, 18 March 2019 diff hist +191‎ Template:Cite ‎No edit summary
• 11:4811:48, 18 March 2019 diff hist +40‎ Conjugate gradient optimization ‎No edit summary
• 11:4711:47, 18 March 2019 diff hist +789‎ N Conjugate gradient optimization ‎ Created page with "Instead of the previous iteration scheme, which is just some kind of Quasi-Newton scheme, it also possible to optimize the expectation value of the Hamiltonian using a success..."
• 11:4211:42, 18 March 2019 diff hist +77‎ Category:Electronic minimization ‎ →‎Theory
• 11:4111:41, 18 March 2019 diff hist +651‎ N Construction:Efficient single band eigenvalue-minimization ‎ Created page with "A very efficient scheme for the calculation of the lowest eigenvalues, might be obtained by increasing the basis set mentioned in the previous section in each iteration step,..."
• 11:4011:40, 18 March 2019 diff hist +105‎ Category:Electronic minimization ‎No edit summary
• 11:3811:38, 18 March 2019 diff hist −1‎ Construction:Single band steepest descent scheme ‎No edit summary
• 11:3811:38, 18 March 2019 diff hist +943‎ N Construction:Single band steepest descent scheme ‎ Created page with "The Davidson iteration scheme optimizes all bands simultaneously. Optimizing a single band at a time would save the storage necessary for the {{TAG|NBANDS}} gradients. In a si..."
• 11:3611:36, 18 March 2019 diff hist +83‎ Category:Electronic minimization ‎No edit summary
• 11:3411:34, 18 March 2019 diff hist +71‎ Category:Electronic minimization ‎No edit summary
• 11:0811:08, 18 March 2019 diff hist −40‎ Category:Electronic minimization ‎No edit summary
• 11:0811:08, 18 March 2019 diff hist −1‎ Category:Electronic minimization ‎No edit summary
• 11:0711:07, 18 March 2019 diff hist +137‎ Category:Electronic minimization ‎No edit summary
• 10:5810:58, 18 March 2019 diff hist 0‎ File:VASP elec min flowchart.png ‎ Karsai uploaded a new version of File:VASP elec min flowchart.png current
• 10:5610:56, 18 March 2019 diff hist 0‎ File:VASP elec min flowchart.png ‎ Karsai uploaded a new version of File:VASP elec min flowchart.png
• 10:5310:53, 18 March 2019 diff hist 0‎ N File:VASP elec min flowchart.png ‎No edit summary