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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).
- 12:43, 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")
- 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...")
- 11:58, 2 December 2020 Daniele Varsano talk contribs created page File:Diamond scf accuracy.png
- 11:58, 2 December 2020 Daniele Varsano talk contribs uploaded File:Diamond scf accuracy.png
- 11:58, 2 December 2020 Daniele Varsano talk contribs created page File:Diamond etot.png
- 11:58, 2 December 2020 Daniele Varsano talk contribs uploaded File:Diamond etot.png
- 11:11, 1 December 2020 Daniele Varsano talk contribs deleted page File:PastedImage0-2.png (Deleted old revision 20201201111119!PastedImage0-2.png)
- 11:11, 1 December 2020 Daniele Varsano talk contribs uploaded a new version of File:PastedImage0-2.png
- 11:01, 1 December 2020 Daniele Varsano talk contribs created page File:PastedImage0-2.png
- 11:01, 1 December 2020 Daniele Varsano talk contribs uploaded File:PastedImage0-2.png
- 11:00, 1 December 2020 Daniele Varsano talk contribs created page File:PastedImage0.png
- 11:00, 1 December 2020 Daniele Varsano talk contribs uploaded File:PastedImage0.png
- 10:57, 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 ==")
- 10:02, 1 December 2020 Daniele Varsano talk contribs moved page Solution 4 1 to Solution 0 4 1
- 10:01, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 2 to Solution 0 1 2
- 10:01, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 1 to Solution 0 1 1
- 10:00, 1 December 2020 Daniele Varsano talk contribs moved page Solution 2 to Solution 1 2
- 09:58, 1 December 2020 Daniele Varsano talk contribs moved page Solution 1 to Solution 1 1
- 09:51, 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...")
- 09:22, 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...")
- 09:18, 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...")
- 12:29, 25 November 2020 Daniele Varsano talk contribs created page File:Avogadro.png
- 12:29, 25 November 2020 Daniele Varsano talk contribs uploaded File:Avogadro.png
- 12:13, 25 November 2020 Daniele Varsano talk contribs created page File:Screenshot 2020-11-25 at 13.12.18.png
- 12:13, 25 November 2020 Daniele Varsano talk contribs uploaded File:Screenshot 2020-11-25 at 13.12.18.png
- 12:10, 25 November 2020 Daniele Varsano talk contribs created page File:Xcrysden.png
- 12:10, 25 November 2020 Daniele Varsano talk contribs uploaded File:Xcrysden.png
- 10:42, 25 November 2020 Andrea Ferretti talk contribs created page Scripting (Created page with "left| 180px")
- 10:40, 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...")
- 10:34, 25 November 2020 Daniele Varsano talk contribs created page File:Redirect.png
- 10:34, 25 November 2020 Daniele Varsano talk contribs uploaded File:Redirect.png
