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- 18:11, 15 March 2022 diff hist +81 Solution LAB3 hBN current Tag: Visual edit: Switched
- 18:07, 15 March 2022 diff hist -46 Solution LAB3 hBN Tag: Visual edit: Switched
- 18:03, 15 March 2022 diff hist +20 Solution LAB3 hBN
- 16:22, 23 November 2021 diff hist +105 Scripting →Bash control statements current
- 12:49, 16 November 2021 diff hist +6 Getting Started →Machine setup current
- 12:49, 16 November 2021 diff hist +38 Getting Started →Machine setup
- 09:37, 30 April 2021 diff hist +108 Usage of a HPC cluster →Environment current
- 09:36, 30 April 2021 diff hist 0 Usage of a HPC cluster →Environment
- 09:29, 30 April 2021 diff hist +1,166 Usage of a HPC cluster
- 09:17, 30 April 2021 diff hist -1 Usage of a HPC cluster →Structure of a HPC cluster
- 09:17, 30 April 2021 diff hist 0 N File:Summit-ONL.jpg current
- 09:16, 30 April 2021 diff hist +221 Usage of a HPC cluster →Structure of a HPC cluster
- 09:10, 30 April 2021 diff hist +26 Usage of a HPC cluster →Structure of a HPC cluster
- 09:09, 30 April 2021 diff hist +482 Usage of a HPC cluster →Structure of a HPC cluster
- 09:03, 30 April 2021 diff hist -1 Usage of a HPC cluster →Structure of a HPC cluster
- 09:03, 30 April 2021 diff hist -6 Usage of a HPC cluster →Structure of a HPC cluster
- 09:03, 30 April 2021 diff hist -2 Usage of a HPC cluster →Structure of a HPC cluster
- 08:37, 30 April 2021 diff hist +60 Usage of a HPC cluster
- 08:37, 30 April 2021 diff hist +60 Usage of a HPC cluster →Structure of a HPC cluster
- 08:35, 30 April 2021 diff hist +88 N File:Structure HPC cluster.png structure of a HPC cluster. source: https://www.keralauniversity.ac.in/hpc current
- 08:33, 30 April 2021 diff hist +92 N File:Logical structure HPC cluster.png Logical structure of a HPC cluster. source: https://docs.hpc.qmul.ac.uk/intro/ current
- 08:32, 30 April 2021 diff hist +298 Usage of a HPC cluster Tag: Visual edit: Switched
- 08:24, 30 April 2021 diff hist +129 N Usage of a HPC cluster Created page with " Here we collect some general (and by no means complete) information about usage and policies of a HPC cluster. ** Connecting **"
- 08:22, 30 April 2021 diff hist +93 Getting Started →Opt2: Connecting to existing machines
- 13:18, 26 March 2021 diff hist 0 Solution LAB2 guanine 4
- 13:18, 26 March 2021 diff hist +92 Solution LAB2 guanine 4
- 13:16, 26 March 2021 diff hist +38 N File:Guanine HOMO.png plot of the guanine HOMO current
- 12:58, 26 March 2021 diff hist +603 N Solution LAB2 guanine 4 Created page with " * Back to the previous page: Electronic properties of isolated molecules#Exercise 4 An example of input file for <code>pp.x</code> to plot the HOMO of guanine (pp_HOMO.i..."
- 12:56, 26 March 2021 diff hist +37 Electronic properties of isolated molecules →Exercises
- 12:44, 26 March 2021 diff hist +2 Electronic properties of isolated molecules →Exercises
- 12:42, 26 March 2021 diff hist +4 Electronic properties of isolated molecules →Exercise 4
- 12:36, 26 March 2021 diff hist +147 Solution LAB2 guanine 3 current
- 12:33, 26 March 2021 diff hist +447 Solution LAB2 guanine 3
- 11:52, 26 March 2021 diff hist +10 Solution LAB2 guanine 3
- 11:52, 26 March 2021 diff hist +116 Solution LAB2 guanine 3
- 11:28, 26 March 2021 diff hist +1,003 Solution LAB2 guanine current
- 10:54, 26 March 2021 diff hist +151 Electronic properties of isolated molecules →Exercise 1
- 00:14, 19 March 2021 diff hist +2 Electronic properties of isolated molecules →Exercise 3
- 00:13, 19 March 2021 diff hist +647 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 00:06, 19 March 2021 diff hist 0 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 00:05, 19 March 2021 diff hist 0 N File:PWL plot.png current
- 00:05, 19 March 2021 diff hist +39 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 00:04, 19 March 2021 diff hist +1 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 00:04, 19 March 2021 diff hist -2 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 00:04, 19 March 2021 diff hist +850 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 23:46, 18 March 2021 diff hist -78 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 23:38, 18 March 2021 diff hist -5 Electronic properties of isolated molecules →Janak's theorem, Piece-wise Linearity, Ionization potential
- 23:38, 18 March 2021 diff hist +494 Electronic properties of isolated molecules
- 23:23, 18 March 2021 diff hist +6 Electronic properties of isolated molecules →Exercise 5
- 23:18, 18 March 2021 diff hist +244 Electronic properties of isolated molecules →Post processing tools
- 23:17, 18 March 2021 diff hist +164 Electronic properties of isolated molecules →Post processing tools
- 22:36, 18 March 2021 diff hist +689 Electronic properties of isolated molecules →Post processing tools
- 21:00, 18 March 2021 diff hist +1 Electronic properties of isolated molecules →Post processing tools
- 21:00, 18 March 2021 diff hist +881 Electronic properties of isolated molecules →Post processing tools
- 20:44, 18 March 2021 diff hist +63 Electronic properties of isolated molecules →Exercise1
- 20:41, 18 March 2021 diff hist +3 Electronic properties of isolated molecules →Exercise1
- 20:41, 18 March 2021 diff hist 0 Solution LAB2 guanine →Step 1
- 20:39, 18 March 2021 diff hist 0 N File:Snapshot avogadro.png current
- 20:38, 18 March 2021 diff hist +48 Solution LAB2 guanine →Step 1
- 20:37, 18 March 2021 diff hist +8 Solution LAB2 guanine →Step 2
- 20:36, 18 March 2021 diff hist +76 Solution LAB2 guanine →Step 1
- 20:22, 18 March 2021 diff hist +2 Electronic properties of isolated molecules →Exercises
- 20:15, 18 March 2021 diff hist 0 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 20:14, 18 March 2021 diff hist +6 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 20:13, 18 March 2021 diff hist -1 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 20:13, 18 March 2021 diff hist +1,112 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 19:58, 18 March 2021 diff hist +17 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 19:56, 18 March 2021 diff hist +1,785 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 19:20, 18 March 2021 diff hist 0 Electronic properties of isolated molecules
- 19:18, 18 March 2021 diff hist +48 Electronic properties of isolated molecules
- 19:09, 18 March 2021 diff hist +93 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 19:05, 18 March 2021 diff hist 0 N File:Molecule imaging.png current
- 19:04, 18 March 2021 diff hist 0 N File:Molecule cartoon.png current
- 18:39, 18 March 2021 diff hist +135 Plotting and visualization tools →Avogadro current
- 13:21, 18 March 2021 diff hist +59 Electronic properties of isolated molecules →Calculation of molecules: Intro
- 13:19, 18 March 2021 diff hist +6 Electronic properties of isolated molecules
- 13:15, 18 March 2021 diff hist +1,290 Electronic properties of isolated molecules
- 12:39, 18 March 2021 diff hist +6 Getting Started →Opt1: Using Quantum Mobile
- 12:38, 18 March 2021 diff hist +141 Getting Started →Opt1: Using Quantum Mobile
- 16:00, 16 December 2020 diff hist +7 Solution LAB1 bands DOS diamond →Band structure of Diamond current
- 16:00, 16 December 2020 diff hist +38 Solution LAB1 bands DOS diamond →Band structure of Diamond
- 15:59, 16 December 2020 diff hist +70 Solution LAB1 bands DOS diamond
- 15:59, 16 December 2020 diff hist -1 Solution LAB1 bands DOS diamond →Preliminaries
- 15:58, 16 December 2020 diff hist +258 Solution LAB1 bands DOS diamond →Band structure of Diamond
- 15:57, 16 December 2020 diff hist 0 N File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg current
- 15:33, 16 December 2020 diff hist +460 Non self-consistent calculations: Band structures and Density Of States →Examples and Exercises
- 15:26, 16 December 2020 diff hist 0 Solution LAB1 bands DOS diamond →Band structure of Diamond
- 15:26, 16 December 2020 diff hist 0 Solution LAB1 bands DOS diamond →Band structure of Diamond
- 15:25, 16 December 2020 diff hist 0 N File:Bands diamond.jpg current
- 15:23, 16 December 2020 diff hist +305 Solution LAB1 bands DOS diamond
- 15:10, 16 December 2020 diff hist +19 Solution LAB1 diamond bulk modulus →Bulk modulus of diamond current
- 15:09, 16 December 2020 diff hist +851 Solution LAB1 diamond bulk modulus →Bulk modulus of diamond
- 14:20, 16 December 2020 diff hist +933 N 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..."
- 14:12, 16 December 2020 diff hist +16 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff current
- 14:11, 16 December 2020 diff hist +30 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 14:09, 16 December 2020 diff hist 0 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 14:08, 16 December 2020 diff hist +36 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 14:04, 16 December 2020 diff hist -24 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 14:02, 16 December 2020 diff hist +432 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 13:58, 16 December 2020 diff hist 0 N File:Figure alat 80Ry.png current
- 13:58, 16 December 2020 diff hist 0 N File:Figure alat 60Ry.png current
- 13:58, 16 December 2020 diff hist 0 N File:Figure alat 50Ry.png current
- 13:57, 16 December 2020 diff hist 0 N File:Figure alat 40Ry.png current
- 13:57, 16 December 2020 diff hist 0 N File:Figure alat 30Ry.png current
- 13:57, 16 December 2020 diff hist 0 N File:Figure alat 20Ry.png current
- 13:56, 16 December 2020 diff hist +1 Solution LAB1 diamond lattice parameter →Lattice parameter of diamond
- 13:55, 16 December 2020 diff hist +146 Solution LAB1 diamond lattice parameter →Results as a function of the cutoff
- 13:53, 16 December 2020 diff hist +735 Solution LAB1 diamond lattice parameter →Lattice parameter of diamond
- 13:47, 16 December 2020 diff hist +1,079 N 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..."
- 11:56, 16 December 2020 diff hist +883 Solution LAB1 bands DOS diamond
- 11:49, 16 December 2020 diff hist +39 Solution LAB1 bands DOS diamond
- 11:48, 16 December 2020 diff hist +1,842 Solution LAB1 bands DOS diamond →Band structure and DOS of Diamond
- 11:31, 16 December 2020 diff hist 0 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 11:31, 16 December 2020 diff hist -1 Non self-consistent calculations: Band structures and Density Of States →DOS
- 11:30, 16 December 2020 diff hist 0 N File:Dos diamond.jpg current
- 11:09, 16 December 2020 diff hist +6 LabQSM
- 11:09, 16 December 2020 diff hist +14 LabQSM
- 11:07, 16 December 2020 diff hist +48 LabQSM →Getting Started
- 11:06, 16 December 2020 diff hist -6,423 LabQSM →Getting Started
- 11:04, 16 December 2020 diff hist -4 Getting Started →Getting Started
- 11:03, 16 December 2020 diff hist +1 Getting Started →Training material
- 11:03, 16 December 2020 diff hist +2 Getting Started →Getting Started
- 11:01, 16 December 2020 diff hist +6,586 N 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..."
- 10:59, 16 December 2020 diff hist +571 LabQSM
- 10:52, 16 December 2020 diff hist +219 Solution LAB1 bands DOS diamond →Band structure and DOS of Diamond
- 09:37, 16 December 2020 diff hist +156 N 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 ==="
- 09:37, 16 December 2020 diff hist +309 Non self-consistent calculations: Band structures and Density Of States →Examples and Exercises
- 09:36, 16 December 2020 diff hist -1 Structural and electronic properties of semiconductors and metals →Exercise 5
- 09:32, 16 December 2020 diff hist +24 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 09:32, 16 December 2020 diff hist -2 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 09:31, 16 December 2020 diff hist +162 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 09:11, 16 December 2020 diff hist +13 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 09:05, 16 December 2020 diff hist +817 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 08:55, 16 December 2020 diff hist 0 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 08:14, 16 December 2020 diff hist +927 Non self-consistent calculations: Band structures and Density Of States →Band structure
- 08:02, 16 December 2020 diff hist +1,622 Non self-consistent calculations: Band structures and Density Of States →Non self-consistent calculations: Intro
- 07:47, 16 December 2020 diff hist +877 Non self-consistent calculations: Band structures and Density Of States →Non self-consistent calculations: Intro
- 07:40, 16 December 2020 diff hist +1 Non self-consistent calculations: Band structures and Density Of States →Non self-consistent calculations: Intro
- 07:39, 16 December 2020 diff hist 0 Non self-consistent calculations: Band structures and Density Of States →Non self-consistent calculations: Intro
- 07:38, 16 December 2020 diff hist +175 N 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 current
- 07:37, 16 December 2020 diff hist +162 Non self-consistent calculations: Band structures and Density Of States
- 07:30, 16 December 2020 diff hist +4 Structural and electronic properties of semiconductors and metals
- 07:30, 16 December 2020 diff hist +72 Structural and electronic properties of semiconductors and metals
- 07:29, 16 December 2020 diff hist +1,119 N 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..."
- 07:29, 16 December 2020 diff hist +11 Structural and electronic properties of semiconductors and metals
- 07:08, 16 December 2020 diff hist +15 Structural and electronic properties of semiconductors and metals →Structural Relaxation
- 07:07, 16 December 2020 diff hist +2 Structural and electronic properties of semiconductors and metals →Structural Relaxation
- 07:06, 16 December 2020 diff hist +206 Structural and electronic properties of semiconductors and metals →Structural Relaxation
- 07:01, 16 December 2020 diff hist -1 Structural and electronic properties of semiconductors and metals →Exercise 7
- 09:31, 13 December 2020 diff hist +237 Main Page
- 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