Structure optimization: Revision history

21 October 2024

• curprev 11:3911:39, 21 October 2024‎ Schlipf talk contribs‎ 13,057 bytes 0‎ →‎RMM-DIIS

18 October 2024

• curprev 11:1511:15, 18 October 2024‎ Schlipf talk contribs‎ 13,057 bytes +19‎ →‎References
• curprev 11:1311:13, 18 October 2024‎ Schlipf talk contribs‎ 13,038 bytes 0‎ No edit summary
• curprev 11:1311:13, 18 October 2024‎ Schlipf talk contribs‎ 13,038 bytes +91‎ →‎References
• curprev 11:1111:11, 18 October 2024‎ Schlipf talk contribs‎ 12,947 bytes +51‎ No edit summary
• 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
• curprev 08:4408:44, 18 October 2024‎ Svijay talk contribs‎ 12,896 bytes −1‎ No edit summary
• curprev 08:4408:44, 18 October 2024‎ Svijay talk contribs‎ 12,897 bytes −4‎ →‎Common considerations
• curprev 08:4308:43, 18 October 2024‎ Svijay talk contribs‎ 12,901 bytes −1‎ No edit summary
• curprev 07:1907:19, 18 October 2024‎ Schlipf talk contribs‎ 12,902 bytes −1‎ →‎Understanding the output
• curprev 07:1807:18, 18 October 2024‎ Schlipf talk contribs‎ 12,903 bytes −4‎ →‎Conjugate gradient
• curprev 07:1707:17, 18 October 2024‎ Schlipf talk contribs‎ 12,907 bytes +4‎ →‎Conjugate gradient
• curprev 07:1607:16, 18 October 2024‎ Schlipf talk contribs‎ 12,903 bytes +1‎ →‎RMM-DIIS
• curprev 07:1607:16, 18 October 2024‎ Schlipf talk contribs‎ 12,902 bytes +2‎ →‎RMM-DIIS
• curprev 07:1407:14, 18 October 2024‎ Schlipf talk contribs‎ 12,900 bytes −1‎ →‎Common considerations
• curprev 06:5606:56, 18 October 2024‎ Schlipf talk contribs‎ 12,901 bytes +5‎ →‎Common considerations
• curprev 06:5506:55, 18 October 2024‎ Schlipf talk contribs‎ 12,896 bytes −2,089‎ →‎Understanding the output

17 October 2024

• curprev 13:0213:02, 17 October 2024‎ Schlipf talk contribs‎ 14,985 bytes −383‎ →‎Damped molecular dynamics
• curprev 10:0110:01, 17 October 2024‎ Schlipf talk contribs‎ 15,368 bytes +630‎ No edit summary
• curprev 09:5009:50, 17 October 2024‎ Schlipf talk contribs‎ 14,738 bytes +723‎ →‎Understanding the output
• curprev 09:3909:39, 17 October 2024‎ Schlipf talk contribs‎ 14,015 bytes +292‎ →‎Understanding the output
• curprev 09:3109:31, 17 October 2024‎ Schlipf talk contribs‎ 13,723 bytes +728‎ →‎Conjugate gradient
• curprev 09:1909:19, 17 October 2024‎ Schlipf talk contribs‎ 12,995 bytes +906‎ →‎RMM-DIIS
• curprev 08:5708:57, 17 October 2024‎ Schlipf talk contribs‎ 12,089 bytes +18‎ →‎Conjugate gradient
• curprev 08:5008:50, 17 October 2024‎ Schlipf talk contribs‎ 12,071 bytes −301‎ →‎Conjugate gradient

16 October 2024

• curprev 14:4814:48, 16 October 2024‎ Schlipf talk contribs‎ 12,372 bytes −909‎ →‎RMM-DIIS
• curprev 12:0612:06, 16 October 2024‎ Schlipf talk contribs‎ 13,281 bytes +105‎ No edit summary
• curprev 12:0112:01, 16 October 2024‎ Schlipf talk contribs‎ 13,176 bytes −112‎ →‎Common considerations
• curprev 10:3910:39, 16 October 2024‎ Schlipf talk contribs‎ 13,288 bytes +1,992‎ No edit summary

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..."