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Show new changes starting from 18:32, 27 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))
					15:04 (cur \| prev) 0‎ Csheldon talk contribs
					15:04 (cur \| prev) +5‎ Csheldon talk contribs
					15:04 (cur \| prev) −1‎ Csheldon talk contribs
					15:03 (cur \| prev) +63‎ Csheldon talk contribs
					15:02 (cur \| prev) −45‎ Csheldon talk contribs
					14:59 (cur \| prev) +1‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
					14:58 (cur \| prev) +7‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
					14:58 (cur \| prev) +1‎ Csheldon talk contribs
					14:57 (cur \| prev) +115‎ Csheldon talk contribs
					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)
					14:34 (cur \| prev) 0‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:34 (cur \| prev) +7‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:31 (cur \| prev) +2,882‎ Csheldon talk contribs
					14:27 (cur \| prev) +3‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:27 (cur \| prev) +7‎ Csheldon talk contribs
					14:22 (cur \| prev) −1‎ Csheldon talk contribs (→‎Calculating in VASP)
					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))
					14:11 (cur \| prev) +22‎ Csheldon talk contribs
					14:09 (cur \| prev) +15‎ Csheldon talk contribs
					14:08 (cur \| prev) −7‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
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					14:00 (cur \| prev) +212‎ Csheldon talk contribs
					13:53 (cur \| prev) +11‎ Csheldon talk contribs (→‎Calculating in VASP)
					13:52 (cur \| prev) −1‎ Csheldon talk contribs
					13:50 (cur \| prev) +8‎ Csheldon talk contribs
					13:49 (cur \| prev) −133‎ Csheldon talk contribs
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					13:16 (cur \| prev) +473‎ Csheldon talk contribs
			N		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...")

26 June 2024

m 13:26

Preparing a POTCAR‎ diffhist +7‎ Wolloch talk contribs (→‎Related tags and sections)

11:57

Choosing pseudopotentials‎ diffhist −106‎ Huebsch talk contribs (→‎Aspects to refine the choice of pseudopotentials)

25 June 2024

			14:57		Preparing a POTCAR‎‎ 3 changes history +107‎ [Wolloch‎ (3×)]
					14:57 (cur \| prev) +107‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)
					13:31 (cur \| prev) 0‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)
			m		08:31 (cur \| prev) 0‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)

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			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))
					15:04 (cur \| prev) 0‎ Csheldon talk contribs
					15:04 (cur \| prev) +5‎ Csheldon talk contribs
					15:04 (cur \| prev) −1‎ Csheldon talk contribs
					15:03 (cur \| prev) +63‎ Csheldon talk contribs
					15:02 (cur \| prev) −45‎ Csheldon talk contribs
					14:59 (cur \| prev) +1‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
					14:58 (cur \| prev) +7‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
					14:58 (cur \| prev) +1‎ Csheldon talk contribs
					14:57 (cur \| prev) +115‎ Csheldon talk contribs
					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)
					14:34 (cur \| prev) 0‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:34 (cur \| prev) +7‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:31 (cur \| prev) +2,882‎ Csheldon talk contribs
					14:27 (cur \| prev) +3‎ Csheldon talk contribs (→‎Calculating in VASP)
					14:27 (cur \| prev) +7‎ Csheldon talk contribs
					14:22 (cur \| prev) −1‎ Csheldon talk contribs (→‎Calculating in VASP)
					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))
					14:11 (cur \| prev) +22‎ Csheldon talk contribs
					14:09 (cur \| prev) +15‎ Csheldon talk contribs
					14:08 (cur \| prev) −7‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (two))
					14:06 (cur \| prev) +3‎ Csheldon talk contribs (→‎Accurate bulk relaxations with internal parameters (one))
					14:04 (cur \| prev) −6‎ Csheldon talk contribs
					14:02 (cur \| prev) 0‎ Csheldon talk contribs
					14:01 (cur \| prev) 0‎ Csheldon talk contribs
					14:00 (cur \| prev) +212‎ Csheldon talk contribs
					13:53 (cur \| prev) +11‎ Csheldon talk contribs (→‎Calculating in VASP)
					13:52 (cur \| prev) −1‎ Csheldon talk contribs
					13:50 (cur \| prev) +8‎ Csheldon talk contribs
					13:49 (cur \| prev) −133‎ Csheldon talk contribs
					13:43 (cur \| prev) −73‎ Csheldon talk contribs
					13:33 (cur \| prev) −13‎ Csheldon talk contribs
					13:17 (cur \| prev) −1‎ Csheldon talk contribs
					13:16 (cur \| prev) +473‎ Csheldon talk contribs
			N		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...")

			14:57		Preparing a POTCAR‎‎ 3 changes history +107‎ [Wolloch‎ (3×)]
					14:57 (cur \| prev) +107‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)
					13:31 (cur \| prev) 0‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)
			m		08:31 (cur \| prev) 0‎ Wolloch talk contribs (→‎Example for preparing a {{FILE\|POTCAR}} for the Heusler alloy TiCo2Si)