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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 500 | older 500) (20 | 50 | 100 | 250 | 500)- 10:32, 1 April 2021 Daniele Varsano talk contribs created page Electronic properties of graphene (Created page with "none|500px|top| Prev:LabQSM#Lecture 2: DFT simulations of Molecules")
- 10:22, 1 April 2021 Daniele Varsano talk contribs created page File:Pdos guanine.png
- 10:22, 1 April 2021 Daniele Varsano talk contribs uploaded 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 uploaded File:Combustion reaction of methane.jpg
- 23:04, 18 March 2021 Daniele Varsano talk contribs created page 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 uploaded File:Figure alat 50Ry.png
- 13:58, 16 December 2020 Andrea Ferretti talk contribs created page 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 created page File:Figure alat 30Ry.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 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 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).)
- 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).)
- 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 created page File:PastedImage0-2.png
- 13:01, 1 December 2020 Daniele Varsano talk contribs uploaded File:PastedImage0-2.png
- 13:00, 1 December 2020 Daniele Varsano talk contribs created page File:PastedImage0.png
- 13:00, 1 December 2020 Daniele Varsano talk contribs uploaded 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
- 12:01, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 2 to Solution 0 1 2
- 12:01, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 1 to Solution 0 1 1
- 12:00, 1 December 2020 Daniele Varsano talk contribs moved page Solution 2 to Solution 1 2
- 11:58, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 to Solution 1 1
- 11:51, 1 December 2020 Daniele Varsano talk contribs created page Solution 4 1 (Created page with " Using bash scripting #!/bin/bash # filein=$1 # ene=`grep ! $filein | awk '{print $(NF-1)}'` alat=`grep "lattice parameter" $filein | awk '{print $(NF-1)}'` # echo $a...")
- 11:22, 1 December 2020 Daniele Varsano talk contribs created page Solution 2 (Created page with " #! /bin/bash -x filein=$1 if [ -z "$filein" ] ; then echo "ERROR: filein needed"; exit 1 ; fi if [ ! -e "$filein" ] ; then echo "ERROR: filein not found"; exit 1 ; fi...")
- 11:18, 1 December 2020 Daniele Varsano talk contribs created page Solution 1 (Created page with " #! /bin/bash -x filein=scf.diamond.in bindir=/usr/local/bin # # fileout=scf.diamond.out fileout=`echo $filein | sed 's/\.in/\.out/' ` # $bindir/pw.x < $filein > $file...")
- 14:29, 25 November 2020 Daniele Varsano talk contribs created page File:Avogadro.png
- 14:29, 25 November 2020 Daniele Varsano talk contribs uploaded File:Avogadro.png
- 14:13, 25 November 2020 Daniele Varsano talk contribs created page File:Screenshot 2020-11-25 at 13.12.18.png
- 14:13, 25 November 2020 Daniele Varsano talk contribs uploaded File:Screenshot 2020-11-25 at 13.12.18.png
- 14:10, 25 November 2020 Daniele Varsano talk contribs created page File:Xcrysden.png
- 14:10, 25 November 2020 Daniele Varsano talk contribs uploaded File:Xcrysden.png
- 12:42, 25 November 2020 Andrea Ferretti talk contribs created page Scripting (Created page with "left| 180px")
- 12:40, 25 November 2020 Daniele Varsano talk contribs created page Plotting and visualization tools (Created page with "Now we see some simple features of the software we will use to visualize and plotting data. ==Gnuplot== Gnuplot is a powerful (and free!) program for plotting functions and da...")
- 12:34, 25 November 2020 Daniele Varsano talk contribs created page File:Redirect.png
- 12:34, 25 November 2020 Daniele Varsano talk contribs uploaded File:Redirect.png
- 14:30, 24 November 2020 Daniele Varsano talk contribs created page File:Filesystem.png
- 14:30, 24 November 2020 Daniele Varsano talk contribs uploaded File:Filesystem.png
- 17:10, 20 November 2020 Daniele Varsano talk contribs uploaded File:Permission.png
- 17:10, 20 November 2020 Daniele Varsano talk contribs created page File:Permission.png
- 13:00, 20 November 2020 Daniele Varsano talk contribs created page File:Shell.png
- 13:00, 20 November 2020 Daniele Varsano talk contribs uploaded File:Shell.png
- 12:20, 20 November 2020 Daniele Varsano talk contribs created page File:Operating system.png
- 12:20, 20 November 2020 Daniele Varsano talk contribs uploaded File:Operating system.png
- 10:48, 20 November 2020 Daniele Varsano talk contribs created page Bash scripting (Created page with "thumb")
- 10:47, 20 November 2020 Daniele Varsano talk contribs created page File:Bash.png
- 10:47, 20 November 2020 Daniele Varsano talk contribs uploaded File:Bash.png
- 10:32, 20 November 2020 Daniele Varsano talk contribs created page Warming up with Unix commands (Created page with "|[[File:|thumb|230px|right| U. G. E. Perera, et al., Phys. Rev. Lett. '''105''', 106601 (2010) .|link=https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.105.106601]] |}")
- 10:29, 20 November 2020 Daniele Varsano talk contribs uploaded File:EHJdV6vWwAgcT-b.jpg
- 10:29, 20 November 2020 Daniele Varsano talk contribs created page File:EHJdV6vWwAgcT-b.jpg
- 19:10, 19 November 2020 Daniele Varsano talk contribs moved page LabCQM to LabQSM (changed the name of the course)
- 18:43, 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)
- 18:43, 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)
- 15:38, 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...")
- 14:01, 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)
- 14:01, 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)
- 21:08, 16 October 2020 Admin wiki max talk contribs created page File:Logo max-135 trasp.png (logo max trasarente)
- 21:08, 16 October 2020 Admin wiki max talk contribs uploaded File:Logo max-135 trasp.png (logo max trasarente)
- 21:01, 16 October 2020 Admin wiki max talk contribs created page File:Logo max-135.png
- 21:01, 16 October 2020 Admin wiki max talk contribs uploaded File:Logo max-135.png
- 12:45, 16 October 2020 Admin wiki max talk contribs changed group membership for Daniele Varsano from bureaucrat, interface administrator and administrator to interface administrator and administrator
- 12:44, 16 October 2020 Admin wiki max talk contribs changed group membership for Andrea Ferretti from bureaucrat, interface administrator and administrator to interface administrator and administrator
- 12:41, 16 October 2020 Admin wiki max talk contribs changed group membership for Daniele Varsano from (none) to administrator, interface administrator and bureaucrat
- 10:45, 16 October 2020 User account Alice Ruini talk contribs was created by Admin wiki max talk contribs
- 10:40, 16 October 2020 User account Daniele Varsano talk contribs was created by Admin wiki max talk contribs
- 10:13, 16 October 2020 Admin wiki max talk contribs changed group membership for Andrea Ferretti from bureaucrat, interface administrator, suppressor and administrator to bureaucrat, interface administrator and administrator
- 10:12, 16 October 2020 Admin wiki max talk contribs changed group membership for Andrea Ferretti from (none) to administrator, interface administrator, bureaucrat and suppressor
- 07:07, 16 October 2020 User account Andrea Ferretti talk contribs was created by Admin wiki max talk contribs
- 01:03, 16 October 2020 MediaWiki default talk contribs created page Main Page