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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 100 | older 100) (20 | 50 | 100 | 250 | 500)- 10:22, 1 April 2021 Daniele Varsano talk contribs created page File:Pdos guanine.png
- 13:16, 26 March 2021 Andrea Ferretti talk contribs created page File:Guanine HOMO.png (plot of the guanine HOMO)
- 13:16, 26 March 2021 Andrea Ferretti talk contribs uploaded File:Guanine HOMO.png (plot of the guanine HOMO)
- 12:58, 26 March 2021 Andrea Ferretti talk contribs created page 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...")
- 00:05, 19 March 2021 Andrea Ferretti talk contribs created page File:PWL plot.png
- 00:05, 19 March 2021 Andrea Ferretti talk contribs uploaded File:PWL plot.png
- 23:04, 18 March 2021 Daniele Varsano talk contribs created page File:Combustion reaction of methane.jpg
- 23:04, 18 March 2021 Daniele Varsano talk contribs uploaded File:Combustion reaction of methane.jpg
- 22:59, 18 March 2021 Daniele Varsano talk contribs created page File:Oxygen.png
- 22:59, 18 March 2021 Daniele Varsano talk contribs uploaded File:Oxygen.png
- 22:55, 18 March 2021 Daniele Varsano talk contribs created page Solution LAB2 guanine 5 (Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise 5 *To relax reactants and products you can use a template file you can find in ./LAB_2/t...")
- 22:30, 18 March 2021 Daniele Varsano talk contribs created page File:Combustion.png
- 22:30, 18 March 2021 Daniele Varsano talk contribs uploaded File:Combustion.png
- 22:18, 18 March 2021 Daniele Varsano talk contribs created page Solution LAB2 guanine 3 (Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise3 When dealing with cation pay attention to tot_charge nspin tot_magnetization")
- 20:39, 18 March 2021 Andrea Ferretti talk contribs created page File:Snapshot avogadro.png
- 20:39, 18 March 2021 Andrea Ferretti talk contribs uploaded File:Snapshot avogadro.png
- 19:05, 18 March 2021 Andrea Ferretti talk contribs created page File:Molecule imaging.png
- 19:05, 18 March 2021 Andrea Ferretti talk contribs uploaded File:Molecule imaging.png
- 19:04, 18 March 2021 Andrea Ferretti talk contribs created page File:Molecule cartoon.png
- 19:04, 18 March 2021 Andrea Ferretti talk contribs uploaded File:Molecule cartoon.png
- 17:41, 18 March 2021 Daniele Varsano talk contribs uploaded a new version of File:Average v.png
- 17:36, 18 March 2021 Daniele Varsano talk contribs restored page File:Average v.png (1 revision and 1 file)
- 17:33, 18 March 2021 Daniele Varsano talk contribs deleted page File:Average v.png
- 17:31, 18 March 2021 Daniele Varsano talk contribs created page File:Average v.png
- 17:31, 18 March 2021 Daniele Varsano talk contribs uploaded File:Average v.png
- 17:11, 18 March 2021 Daniele Varsano talk contribs uploaded a new version of File:Mt.png
- 17:09, 18 March 2021 Daniele Varsano talk contribs created page File:Mt.png
- 17:09, 18 March 2021 Daniele Varsano talk contribs uploaded File:Mt.png
- 16:35, 18 March 2021 Daniele Varsano talk contribs created page Solution LAB2 guanine 2 (Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise2 ==Step 1== To calculate HOMO and LUMO level perform an scf and next an nscf calculatio...")
- 12:59, 18 March 2021 Daniele Varsano talk contribs created page Solution LAB2 guanine (Created page with "Once you have Avogadro installed, open it and let's use the molecular builder to visualise a Guanine molecule")
- 12:52, 18 March 2021 Daniele Varsano talk contribs created page File:Guanine2.png
- 12:52, 18 March 2021 Daniele Varsano talk contribs uploaded File:Guanine2.png
- 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 created page File:Figure alat 50Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs uploaded 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 uploaded File:Figure alat 30Ry.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 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 created page File:Unnamed-4.jpg
- 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-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).)
- 18:12, 8 December 2020 Andrea Ferretti talk contribs uploaded 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).)
- 15:31, 2 December 2020 Andrea Ferretti talk contribs deleted page File:Plot conv kpt.jpg (Deleted old revision 20201202133129!Plot_conv_kpt.jpg)
- 15:31, 2 December 2020 Andrea Ferretti talk contribs uploaded a new version of File:Plot conv kpt.jpg
- 15:04, 2 December 2020 Andrea Ferretti talk contribs created page File:Plot conv kpt.jpg (plot for kpt convergence of exercise 1, LAB_1)
- 15:04, 2 December 2020 Andrea Ferretti talk contribs uploaded File:Plot conv kpt.jpg (plot for kpt convergence of exercise 1, LAB_1)
- 14:23, 2 December 2020 Andrea Ferretti talk contribs created page 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...")
- 13:58, 2 December 2020 Daniele Varsano talk contribs created page File:Diamond scf accuracy.png
- 13:58, 2 December 2020 Daniele Varsano talk contribs uploaded File:Diamond scf accuracy.png
- 13:58, 2 December 2020 Daniele Varsano talk contribs created page File:Diamond etot.png
- 13:58, 2 December 2020 Daniele Varsano talk contribs uploaded File:Diamond etot.png
- 13:11, 1 December 2020 Daniele Varsano talk contribs deleted page File:PastedImage0-2.png (Deleted old revision 20201201111119!PastedImage0-2.png)
- 13:11, 1 December 2020 Daniele Varsano talk contribs uploaded a new version of File:PastedImage0-2.png
- 13:01, 1 December 2020 Daniele Varsano talk contribs uploaded File:PastedImage0-2.png
- 13:01, 1 December 2020 Daniele Varsano talk contribs created page File:PastedImage0-2.png
- 13:00, 1 December 2020 Daniele Varsano talk contribs uploaded File:PastedImage0.png
- 13:00, 1 December 2020 Daniele Varsano talk contribs created page File:PastedImage0.png
- 12:57, 1 December 2020 Daniele Varsano talk contribs created page Structural and electronic properties of semiconductors and metals (Created page with " ==Structural and electronic properties of Diamond ==")
- 12:02, 1 December 2020 Daniele Varsano talk contribs moved page Solution 4 1 to Solution 0 4 1