User contributions for Karsai

29 March 2019

• 08:4608:46, 29 March 2019 diff hist +1‎ Number of k points and method for smearing ‎ →‎Comparing different k-point meshes
• 08:4608:46, 29 March 2019 diff hist −5‎ Number of k points and method for smearing ‎ →‎Comparing different k-point meshes
• 08:4408:44, 29 March 2019 diff hist +5,677‎ N Number of k points and method for smearing ‎ Created page with "The number of k points necessary for a calculation depends critically on the necessary precision and on the fact whether the system is metallic. Metallic systems require an or..."

28 March 2019

• 18:0918:09, 28 March 2019 diff hist +53‎ Category:Common Pitfalls ‎No edit summary
• 17:2017:20, 28 March 2019 diff hist +1,087‎ SCH calculations ‎No edit summary
• 15:0415:04, 28 March 2019 diff hist −19‎ Energy cut off and FFT mesh ‎ →‎When to set ENCUT (and ENAUG) by hand
• 15:0415:04, 28 March 2019 diff hist +1,353‎ Energy cut off and FFT mesh ‎No edit summary
• 15:0015:00, 28 March 2019 diff hist +30‎ Energy cut off and FFT mesh ‎No edit summary
• 14:5914:59, 28 March 2019 diff hist +17‎ Energy cut off and FFT mesh ‎No edit summary
• 14:5814:58, 28 March 2019 diff hist +6,983‎ N Energy cut off and FFT mesh ‎ Created page with "In general, the energy-cut-off must be chosen according to the pseudopotential. All {{TAG|POTCAR}} files contain a default energy cut off. Use this energy cut-off, but please..."
• 14:5014:50, 28 March 2019 diff hist +33‎ Wrap-around errors ‎No edit summary
• 14:4314:43, 28 March 2019 diff hist +37‎ Category:Common Pitfalls ‎No edit summary
• 14:4114:41, 28 March 2019 diff hist −1‎ Technical errors ‎No edit summary
• 14:4114:41, 28 March 2019 diff hist +4‎ Technical errors ‎No edit summary

26 March 2019

• 13:1713:17, 26 March 2019 diff hist +1,207‎ SCH calculations ‎No edit summary
• 12:5212:52, 26 March 2019 diff hist +1,396‎ SCH calculations ‎No edit summary
• 12:3312:33, 26 March 2019 diff hist −1‎ SCH calculations ‎No edit summary
• 12:3312:33, 26 March 2019 diff hist −24‎ SCH calculations ‎No edit summary
• 12:3212:32, 26 March 2019 diff hist −343‎ SCH calculations ‎No edit summary
• 12:3112:31, 26 March 2019 diff hist −34‎ SCH calculations ‎No edit summary
• 12:3012:30, 26 March 2019 diff hist +1‎ SCH calculations ‎No edit summary
• 12:3012:30, 26 March 2019 diff hist +1,187‎ N SCH calculations ‎ Created page with "The calculations consist in principle of two steps: *Self-consistent electronic cycle with core hole. *Calculation of dielectric function of core electron with the band struct..."
• 12:1512:15, 26 March 2019 diff hist +27‎ Category:XAS ‎No edit summary
• 12:1212:12, 26 March 2019 diff hist −2‎ XAS theory ‎ →‎Dielectric function used in the SCH method
• 12:1212:12, 26 March 2019 diff hist 0‎ XAS theory ‎No edit summary
• 12:0812:08, 26 March 2019 diff hist +5‎ XAS theory ‎No edit summary
• 12:0812:08, 26 March 2019 diff hist +52‎ XAS theory ‎No edit summary
• 12:0712:07, 26 March 2019 diff hist +221‎ Template:Cite ‎No edit summary
• 12:0212:02, 26 March 2019 diff hist +1‎ Category:XAS ‎No edit summary
• 12:0112:01, 26 March 2019 diff hist +4‎ Category:XAS ‎No edit summary
• 10:3110:31, 26 March 2019 diff hist +6‎ XAS theory ‎No edit summary
• 10:3110:31, 26 March 2019 diff hist −49‎ XAS theory ‎No edit summary
• 10:3010:30, 26 March 2019 diff hist −36‎ XAS theory ‎ →‎Dielectric function used in the SCH method
• 10:3010:30, 26 March 2019 diff hist −68‎ XAS theory ‎No edit summary
• 10:2610:26, 26 March 2019 diff hist −2‎ XAS theory ‎No edit summary
• 10:2610:26, 26 March 2019 diff hist −2‎ XAS theory ‎No edit summary
• 10:2510:25, 26 March 2019 diff hist +14‎ XAS theory ‎ →‎Dielectric function used in the SCH method
• 10:2510:25, 26 March 2019 diff hist −26‎ XAS theory ‎ →‎Dielectric function used in the SCH method
• 10:2410:24, 26 March 2019 diff hist +5,711‎ XAS theory ‎No edit summary
• 09:3809:38, 26 March 2019 diff hist +523‎ XAS theory ‎No edit summary

25 March 2019

• 15:0515:05, 25 March 2019 diff hist +43‎ N XAS theory ‎ Created page with "Since the excitation of core electrons into"
• 15:0415:04, 25 March 2019 diff hist +4‎ Category:XAS ‎No edit summary
• 12:1912:19, 25 March 2019 diff hist +79‎ Category:XAS ‎No edit summary
• 12:1712:17, 25 March 2019 diff hist 0‎ Category:XAS ‎No edit summary
• 12:1512:15, 25 March 2019 diff hist +50‎ Category:XAS ‎No edit summary
• 12:1312:13, 25 March 2019 diff hist +17‎ Category:XAS ‎No edit summary

21 March 2019

• 14:1014:10, 21 March 2019 diff hist +2,577‎ N Technical errors ‎ Created page with "Technical errors fall into four categories: *Errors due to k-point sampling. This will be discussed in {{TAG|k-point smearing}}. Mind that the errors due to the k-point mesh a..."
• 14:0114:01, 21 March 2019 diff hist +82‎ Category:Common Pitfalls ‎No edit summary
• 13:5913:59, 21 March 2019 diff hist +2,172‎ N High quality quantitative versus qualitative calculations ‎ Created page with "Before going into further details, we want to distinguish between "high quality quantitative" ({{TAG|PREC}} should be ''high'') and "qualitative" calculations ({{TAG|PREC}} ca..."
• 13:5413:54, 21 March 2019 diff hist +1‎ Category:Common Pitfalls ‎No edit summary