User contributions
Jump to navigation
Jump to search
- 18:29, 8 December 2020 diff hist +6 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:29, 8 December 2020 diff hist +796 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:23, 8 December 2020 diff hist -5 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:23, 8 December 2020 diff hist +14 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:20, 8 December 2020 diff hist +140 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:18, 8 December 2020 diff hist +12 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:17, 8 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:17, 8 December 2020 diff hist -5 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:16, 8 December 2020 diff hist +5 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:16, 8 December 2020 diff hist +6 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:15, 8 December 2020 diff hist +19 Structural and electronic properties of semiconductors and metals →Output file description:
- 18:12, 8 December 2020 diff hist +339 N 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). current
- 18:09, 8 December 2020 diff hist +26 Structural and electronic properties of semiconductors and metals →Running pw.x
- 18:08, 8 December 2020 diff hist +10 Structural and electronic properties of semiconductors and metals →Running pw.x
- 18:08, 8 December 2020 diff hist +592 Structural and electronic properties of semiconductors and metals →Structural and electronic properties of Diamond
- 10:10, 4 December 2020 diff hist +47 Scripting →Exercises
- 15:35, 2 December 2020 diff hist -2 Scripting →Bash scripting
- 15:31, 2 December 2020 diff hist 0 File:Plot conv kpt.jpg Andrea Ferretti uploaded a new version of File:Plot conv kpt.jpg current
- 15:24, 2 December 2020 diff hist +1,185 Structural and electronic properties of semiconductors and metals →Exercises
- 15:12, 2 December 2020 diff hist -5 Structural and electronic properties of semiconductors and metals →Exercises:
- 15:12, 2 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Exercise
- 15:11, 2 December 2020 diff hist +8 Solution LAB1 kpt convergence →Convergence wrt k-points
- 15:11, 2 December 2020 diff hist -26 Solution LAB1 kpt convergence →Convergence wrt k-points
- 15:08, 2 December 2020 diff hist +218 Solution LAB1 kpt convergence →Convergence wrt k-points
- 15:04, 2 December 2020 diff hist +59 N File:Plot conv kpt.jpg plot for kpt convergence of exercise 1, LAB_1
- 14:59, 2 December 2020 diff hist +492 Solution LAB1 kpt convergence →Convergence wrt k-points
- 14:44, 2 December 2020 diff hist +259 Solution LAB1 kpt convergence →Convergence wrt k-points
- 14:42, 2 December 2020 diff hist +112 Solution LAB1 kpt convergence →Convergence wrt k-points
- 14:40, 2 December 2020 diff hist +7 Solution LAB1 kpt convergence →Convergence wrt k-points
- 14:39, 2 December 2020 diff hist +4 Solution LAB1 kpt convergence →Convergence wrt k-points
- 14:23, 2 December 2020 diff hist +4,312 N Solution LAB1 kpt convergence Created page with " === Convergence wrt k-points === A possible script to run multiple scf calculations using <code>pw.x</code> is [https://github.com/max-centre/LabQSM/blob/main/LAB_1/test_d..."
- 13:20, 2 December 2020 diff hist +4 Structural and electronic properties of semiconductors and metals →Exercise 1
- 13:20, 2 December 2020 diff hist +6 Structural and electronic properties of semiconductors and metals →Exercise 1
- 13:19, 2 December 2020 diff hist +3 Structural and electronic properties of semiconductors and metals →Exercise 1
- 13:18, 2 December 2020 diff hist -2 Structural and electronic properties of semiconductors and metals →Exercise 1
- 13:17, 2 December 2020 diff hist +486 Structural and electronic properties of semiconductors and metals →Exercises:
- 13:02, 2 December 2020 diff hist +92 Scripting →Exercise 3
- 13:01, 2 December 2020 diff hist +159 Scripting →Exercise 2
- 17:35, 25 November 2020 diff hist +13 Warming up with Unix commands →Creating and editing text files
- 16:57, 25 November 2020 diff hist +113 Warming up with Unix commands →Processes
- 16:49, 25 November 2020 diff hist +422 Warming up with Unix commands →Creating, removing, copying, and moving files and directories
- 16:38, 25 November 2020 diff hist +1 LabQSM →Opt2: Connecting to existing machines
- 16:37, 25 November 2020 diff hist +655 LabQSM →Opt2: Connecting to existing machines
- 15:26, 25 November 2020 diff hist +363 Scripting →awk
- 15:18, 25 November 2020 diff hist +277 Scripting →Exercise 4
- 15:12, 25 November 2020 diff hist +739 Scripting →Exercise 3
- 15:08, 25 November 2020 diff hist +260 Scripting →Exercise 2
- 14:19, 25 November 2020 diff hist +553 Scripting →Exercise 2
- 14:10, 25 November 2020 diff hist +533 Scripting →Bash control statements
- 14:04, 25 November 2020 diff hist +21 Scripting →Exercises