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Combined display of all available logs of Wiki Max. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
(newest | oldest) View (newer 50 | older 50) (20 | 50 | 100 | 250 | 500)- 12:51, 18 March 2021 Daniele Varsano talk contribs created page File:Guanine1.png
- 12:51, 18 March 2021 Daniele Varsano talk contribs uploaded File:Guanine1.png
- 12:33, 18 March 2021 Daniele Varsano talk contribs created page Electronic properties of isolated molecules (Created page with " ===Exercise1=== '''Structural relaxation of the Guanine molecule''' *Use a molecular builder to find the initial molecular structure. (Avogadro) *Classical Force Field Rela...")
- 15:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg
- 15:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg
- 15:25, 16 December 2020 Andrea Ferretti talk contribs created page File:Bands diamond.jpg
- 15:25, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Bands diamond.jpg
- 14:20, 16 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 diamond bulk modulus (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences ===Bulk modulus of diamond=== Using the data produced in th...")
- 13:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 80Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 80Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 60Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 60Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 50Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 50Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 40Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 40Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 30Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 30Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 20Ry.png
- 13:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 20Ry.png
- 13:47, 16 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 diamond lattice parameter (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences ===Lattice parameter of diamond=== Given the convergence st...")
- 11:30, 16 December 2020 Daniele Varsano talk contribs created page Solution LAB1 Al (Created page with "thumb")
- 11:30, 16 December 2020 Daniele Varsano talk contribs created page File:Al conv.png
- 11:30, 16 December 2020 Daniele Varsano talk contribs uploaded File:Al conv.png
- 11:30, 16 December 2020 Andrea Ferretti talk contribs created page File:Dos diamond.jpg
- 11:30, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Dos diamond.jpg
- 11:01, 16 December 2020 Andrea Ferretti talk contribs created page Getting Started (Created page with " * Back to the previous page: LabQSM#Getting Started ==Getting Started== In order to go through this tutorial you need to have access to a Unix/Linux machine, where you...")
- 10:19, 16 December 2020 Daniele Varsano talk contribs uploaded File:Unnamed-4.jpg
- 10:19, 16 December 2020 Daniele Varsano talk contribs created page File:Unnamed-4.jpg
- 10:19, 16 December 2020 Daniele Varsano talk contribs created page File:Unnamed-3.jpg
- 10:19, 16 December 2020 Daniele Varsano talk contribs uploaded File:Unnamed-3.jpg
- 09:37, 16 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 bands DOS diamond (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences === Band structure and DOS of Diamond ===")
- 07:38, 16 December 2020 Andrea Ferretti talk contribs created page File:Si band structure.png (Silicon band structure. Originals from [https://www.tf.uni-kiel.de/matwis/amat/td_kin_ii/index.html Thermodynamics and Kinetics II, Dr. J. Carstensen, Univ. Kiel)
- 07:38, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Si band structure.png (Silicon band structure. Originals from [https://www.tf.uni-kiel.de/matwis/amat/td_kin_ii/index.html Thermodynamics and Kinetics II, Dr. J. Carstensen, Univ. Kiel)
- 07:29, 16 December 2020 Andrea Ferretti talk contribs created page Non self-consistent calculations: Band structures and Density Of States (Created page with " Prev: LabQSM#Lecture 1: Basic DFT calculations and Convergences Next: [[]] ==Non self-consistent calculations: Intro== left |thumb Once the ch...")
- 14:43, 9 December 2020 Daniele Varsano talk contribs created page Solution LAB1 relax (Created page with "Results should look like: # ecut alat [Bohr] 40 6.4186936680 60 6.5707587960 80 6.62670408000 100 6.65135580000 120 6.65855306400")
- 13:31, 9 December 2020 Andrea Ferretti talk contribs created page File:Data etot diffdispl log.jpg (total energy differences vs total energy for displaced structures.)
- 13:31, 9 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot diffdispl log.jpg (total energy differences vs total energy for displaced structures.)
- 13:29, 9 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 ecutwfc convergence 3 (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Exercises === Convergence of the total energy differences and forces wrt...")
- 10:36, 9 December 2020 Andrea Ferretti talk contribs created page File:Data etot difflatt log.jpg (total energy differences (different lattices) wrt ecutwfc)
- 10:36, 9 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot difflatt log.jpg (total energy differences (different lattices) wrt ecutwfc)
- 22:15, 8 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 ecutwfc convergence 2 (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Exercises === Convergence of total energy differences wrt the kinetic ene...")
- 20:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data timing.jpg (time vs ecutwfc)
- 20:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data timing.jpg (time vs ecutwfc)
- 20:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data etot log.jpg (tot vs ecutwfc, log scale)
- 20:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot log.jpg (tot vs ecutwfc, log scale)
- 20:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data etot.jpg (Etot vs ecutwfc)
- 20:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot.jpg (Etot vs ecutwfc)
- 20:41, 8 December 2020 Andrea Ferretti talk contribs created page Solution LAB1 ecutwfc convergence (Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Exercises === Convergence wrt the kinetic energy cutoff === We can start...")
- 18:12, 8 December 2020 Andrea Ferretti talk contribs created page File:Cartoon scf cycle.png (Cartoon of the logical flow of a self-consistent Kohn-Sham DFT calculation. Figure from M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).)