All public logs

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).

• 13:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg
• 13:25, 16 December 2020 Andrea Ferretti talk contribs created page File:Bands diamond.jpg
• 13:25, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Bands diamond.jpg
• 12:20, 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...")
• 11:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 80Ry.png
• 11:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 80Ry.png
• 11:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 60Ry.png
• 11:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 60Ry.png
• 11:58, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 50Ry.png
• 11:58, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 50Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 40Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 40Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 30Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 30Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs created page File:Figure alat 20Ry.png
• 11:57, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Figure alat 20Ry.png
• 11:47, 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...")
• 09:30, 16 December 2020 Andrea Ferretti talk contribs created page File:Dos diamond.jpg
• 09:30, 16 December 2020 Andrea Ferretti talk contribs uploaded File:Dos diamond.jpg
• 09:01, 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...")
• 07:37, 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 ===")
• 05:38, 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)
• 05:38, 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)
• 05:29, 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...")
• 11:31, 9 December 2020 Andrea Ferretti talk contribs created page File:Data etot diffdispl log.jpg (total energy differences vs total energy for displaced structures.)
• 11:31, 9 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot diffdispl log.jpg (total energy differences vs total energy for displaced structures.)
• 11:29, 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...")
• 08:36, 9 December 2020 Andrea Ferretti talk contribs created page File:Data etot difflatt log.jpg (total energy differences (different lattices) wrt ecutwfc)
• 08:36, 9 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot difflatt log.jpg (total energy differences (different lattices) wrt ecutwfc)
• 20:15, 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...")
• 18:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data timing.jpg (time vs ecutwfc)
• 18:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data timing.jpg (time vs ecutwfc)
• 18:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data etot log.jpg (tot vs ecutwfc, log scale)
• 18:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot log.jpg (tot vs ecutwfc, log scale)
• 18:42, 8 December 2020 Andrea Ferretti talk contribs created page File:Data etot.jpg (Etot vs ecutwfc)
• 18:42, 8 December 2020 Andrea Ferretti talk contribs uploaded File:Data etot.jpg (Etot vs ecutwfc)
• 18:41, 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...")
• 16:12, 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).)
• 16:12, 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).)
• 13:31, 2 December 2020 Andrea Ferretti talk contribs deleted page File:Plot conv kpt.jpg (Deleted old revision 20201202133129!Plot_conv_kpt.jpg)
• 13:31, 2 December 2020 Andrea Ferretti talk contribs uploaded a new version of File:Plot conv kpt.jpg
• 13:04, 2 December 2020 Andrea Ferretti talk contribs created page File:Plot conv kpt.jpg (plot for kpt convergence of exercise 1, LAB_1)
• 13:04, 2 December 2020 Andrea Ferretti talk contribs uploaded File:Plot conv kpt.jpg (plot for kpt convergence of exercise 1, LAB_1)
• 12:23, 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...")
• 10:42, 25 November 2020 Andrea Ferretti talk contribs created page Scripting (Created page with "left| 180px")
• 16:43, 19 November 2020 Andrea Ferretti talk contribs created page File:80ac81b37f1021b24ca9125e0d7322d1442baf5b-vert-chargetransfer.png (pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010)
• 16:43, 19 November 2020 Andrea Ferretti talk contribs uploaded File:80ac81b37f1021b24ca9125e0d7322d1442baf5b-vert-chargetransfer.png (pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010)
• 13:38, 19 November 2020 Andrea Ferretti talk contribs created page LabCQM (Created page with " This is the homepage for the hands-on tutorial ''Laboratory of Computational Quantum Mechanics'', a university (master-level) class on electronic structure methods, with a p...")
• 12:01, 19 November 2020 Andrea Ferretti talk contribs created page File:80ac81b37f1021b24ca9125e0d7322d1442baf5b-b-chargetransfer.png (pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010)
• 12:01, 19 November 2020 Andrea Ferretti talk contribs uploaded File:80ac81b37f1021b24ca9125e0d7322d1442baf5b-b-chargetransfer.png (pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010)