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- 17:36, 9 December 2020 diff hist +772 Solution LAB1 kpt convergence →Convergence wrt k-points current
- 15:35, 9 December 2020 diff hist +221 Structural and electronic properties of semiconductors and metals →Exercise 7
- 15:26, 9 December 2020 diff hist +676 Structural and electronic properties of semiconductors and metals →Exercise 7
- 15:06, 9 December 2020 diff hist +26 Structural and electronic properties of semiconductors and metals →Exercise 7
- 15:04, 9 December 2020 diff hist +446 Structural and electronic properties of semiconductors and metals →Lattice parameter & Elastic constants
- 14:56, 9 December 2020 diff hist +2 Structural and electronic properties of semiconductors and metals
- 14:55, 9 December 2020 diff hist +3 Solution LAB1 ecutwfc convergence 3 current
- 14:55, 9 December 2020 diff hist +3 Solution LAB1 ecutwfc convergence 2 current
- 14:55, 9 December 2020 diff hist +3 Solution LAB1 ecutwfc convergence current
- 14:54, 9 December 2020 diff hist +3 Solution LAB1 kpt convergence
- 14:54, 9 December 2020 diff hist +3 Solution 0 4 1 current
- 14:53, 9 December 2020 diff hist +2 Structural and electronic properties of semiconductors and metals →Exercises
- 14:53, 9 December 2020 diff hist -2 Structural and electronic properties of semiconductors and metals →Output file description:
- 14:50, 9 December 2020 diff hist +453 Structural and electronic properties of semiconductors and metals →Exercise 6
- 14:50, 9 December 2020 diff hist -1 Structural and electronic properties of semiconductors and metals →Exercise 2
- 13:49, 9 December 2020 diff hist +361 Structural and electronic properties of semiconductors and metals
- 13:45, 9 December 2020 diff hist +1,543 Solution LAB1 ecutwfc convergence 3 →Convergence of the total energy differences and forces wrt the kinetic energy cutoff
- 13:31, 9 December 2020 diff hist +80 N File:Data etot diffdispl log.jpg total energy differences vs total energy for displaced structures. current
- 13:29, 9 December 2020 diff hist +1,321 N 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..."
- 12:43, 9 December 2020 diff hist +4 Solution LAB1 ecutwfc convergence 2 →Convergence of total energy differences wrt the kinetic energy cutoff
- 12:19, 9 December 2020 diff hist +1,668 Solution LAB1 ecutwfc convergence 2 →Convergence of total energy differences wrt the kinetic energy cutoff
- 10:36, 9 December 2020 diff hist +71 N File:Data etot difflatt log.jpg total energy differences (different lattices) wrt ecutwfc current
- 10:35, 9 December 2020 diff hist +356 Solution LAB1 ecutwfc convergence 2
- 07:55, 9 December 2020 diff hist +525 Structural and electronic properties of semiconductors and metals →Exercises
- 07:51, 9 December 2020 diff hist +5 Structural and electronic properties of semiconductors and metals →Exercise 1
- 07:49, 9 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Exercises
- 22:41, 8 December 2020 diff hist 0 Solution LAB1 ecutwfc convergence 2 →Convergence of total energy differences wrt the kinetic energy cutoff
- 22:41, 8 December 2020 diff hist +2,598 Solution LAB1 ecutwfc convergence 2 →Convergence of total energy differences wrt the kinetic energy cutoff
- 22:15, 8 December 2020 diff hist +4 Solution LAB1 ecutwfc convergence 2 →Convergence of total energy differences wrt the kinetic energy cutoff
- 22:15, 8 December 2020 diff hist +1,036 N 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..."
- 22:03, 8 December 2020 diff hist -1 Structural and electronic properties of semiconductors and metals →Exercise 3
- 21:58, 8 December 2020 diff hist +20 Solution LAB1 ecutwfc convergence
- 21:57, 8 December 2020 diff hist +114 Structural and electronic properties of semiconductors and metals →Exercise 4
- 21:55, 8 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Exercises
- 21:54, 8 December 2020 diff hist +182 Structural and electronic properties of semiconductors and metals →Exercise 3
- 21:51, 8 December 2020 diff hist -1 Structural and electronic properties of semiconductors and metals →Exercise 3
- 20:55, 8 December 2020 diff hist +343 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:52, 8 December 2020 diff hist -20 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:51, 8 December 2020 diff hist +1 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:51, 8 December 2020 diff hist +62 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:47, 8 December 2020 diff hist +13 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:47, 8 December 2020 diff hist -1 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:46, 8 December 2020 diff hist +234 Solution LAB1 ecutwfc convergence →Convergence wrt the kinetic energy cutoff
- 20:44, 8 December 2020 diff hist +40 Solution LAB1 kpt convergence
- 20:42, 8 December 2020 diff hist +29 N File:Data timing.jpg time vs ecutwfc current
- 20:42, 8 December 2020 diff hist +39 N File:Data etot log.jpg tot vs ecutwfc, log scale current
- 20:42, 8 December 2020 diff hist +29 N File:Data etot.jpg Etot vs ecutwfc current
- 20:41, 8 December 2020 diff hist +3,321 N 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..."
- 18:42, 8 December 2020 diff hist -27 Solution LAB1 kpt convergence Tag: Visual edit: Switched
- 18:41, 8 December 2020 diff hist -39 Solution 0 4 1
- 18:39, 8 December 2020 diff hist +1 Structural and electronic properties of semiconductors and metals →Exercises
- 18:34, 8 December 2020 diff hist +114 Solution LAB1 kpt convergence →Convergence wrt k-points
- 18:32, 8 December 2020 diff hist +12 Structural and electronic properties of semiconductors and metals →Exercises
- 18:31, 8 December 2020 diff hist +18 Structural and electronic properties of semiconductors and metals
- 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