Structure optimization: Revision history

18 October 2024

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• curprev 11:0611:06, 18 October 2024‎ Schlipf talk contribs‎ m 12,896 bytes 0‎ Schlipf moved page VASP Wiki:Structure optimization to Structure optimization
• curprev 11:0511:05, 18 October 2024‎ Schlipf talk contribs‎ m 12,896 bytes 0‎ Schlipf moved page Construction:Structure optimization to VASP Wiki:Structure optimization
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17 October 2024

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16 October 2024

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15 October 2024

• curprev 09:1509:15, 15 October 2024‎ Schlipf talk contribs‎ 11,296 bytes +32‎ No edit summary
• curprev 09:0509:05, 15 October 2024‎ Schlipf talk contribs‎ 11,264 bytes +11,264‎ Created page with "=== RMM-DIIS ({{TAG|IBRION}}=1) === For {{TAG|IBRION}}=1, a quasi-Newton (variable metric) algorithm is used to relax the ions into their instantaneous groundstate. The forces and the stress tensor are used to determine the search directions for finding the equilibrium positions (the total energy is not taken into account). This algorithm is very fast and efficient close to local minima, but fails badly if the initial positions are a bad guess (use {{TAG|IBRION}}=2 in t..."