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Show new changes starting from 02:26, 28 June 2024
   
 
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27 June 2024

 N    15:16  Construction:Pulay stress‎‎ 39 changes history +10,664‎ [Csheldon‎ (39×)]
     
15:16 (cur | prev) +42‎ Csheldon talk contribs
     
15:12 (cur | prev) −12‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
     
15:07 (cur | prev) +38‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
     
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14:59 (cur | prev) +1‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
     
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14:52 (cur | prev) −664‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
     
14:35 (cur | prev) +10‎ Csheldon talk contribs (→‎Calculating in VASP)
     
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14:18 (cur | prev) −26‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
     
14:17 (cur | prev) −97‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
     
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14:08 (cur | prev) −7‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
     
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12:52 (cur | prev) +7,819‎ Csheldon talk contribs (Created page with "Pseudopotential calculations are performed to calculate the energy of a cell using a finite number of plane waves and a finite number of k-points. When comparing between cells of different sizes, this results in them each having different plane wave basis sets. This would be solved by using an infinite number of k-points and plane waves. In practice, a large enough plane wave energy cutoff and number of k-points leads to converged energies. However, when the basis set is...")
     15:15  (Upload log)‎ [Csheldon‎ (4×)]
     
15:15 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png ‎(Correctly labelled legend)
     
14:41 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png ‎(Larger scales)
     
13:12 Csheldon talk contribs uploaded File:Kpoint comp.png ‎(Total energy vs lattice paramter of diamond. 250 eV energy cutoff. Two k-point meshes.)
     
13:11 Csheldon talk contribs uploaded File:ENCUT comp.png ‎(Total energy vs lattice paramter of diamond. 2x2x1 k-point mesh. Two energy cutoffs.)
     14:13  Template:Cite‎‎ 4 changes history +438‎ [Csheldon‎ (4×)]
     
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     14:02  CUTOFF SIGMA‎ diffhist +239‎ Mani talk contribs (Document support for spin-polarized case)
     14:00  CUTOFF MU‎ diffhist +212‎ Mani talk contribs (Document support for spin-polarized case)
     13:45  BEXT‎ diffhist +12‎ Huebsch talk contribs Tag: Visual edit: Switched
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