IRCCAR: Revision history

9 June 2026

• curprev 12:3212:32, 9 June 2026 Csheldon talk contribs m 9,744 bytes 0 Csheldon moved page Construction:IRCCAR to IRCCAR
• curprev 12:2812:28, 9 June 2026 Csheldon talk contribs 9,744 bytes −7 No edit summary

16 July 2025

• curprev 15:3015:30, 16 July 2025 Csheldon talk contribs 9,751 bytes −27 →1. Extracting basis coordinates from XDATCAR

11 July 2025

• curprev 14:3014:30, 11 July 2025 Csheldon talk contribs 9,778 bytes −48 No edit summary
• curprev 08:2208:22, 11 July 2025 Csheldon talk contribs 9,826 bytes −2 →Using IRCCAR
• curprev 08:2208:22, 11 July 2025 Csheldon talk contribs 9,828 bytes −35 No edit summary
• curprev 08:2208:22, 11 July 2025 Csheldon talk contribs 9,863 bytes +83 →Defining ICONST
• curprev 08:1908:19, 11 July 2025 Csheldon talk contribs 9,780 bytes +16 No edit summary
• curprev 08:1808:18, 11 July 2025 Csheldon talk contribs 9,764 bytes +17 No edit summary
• curprev 08:1508:15, 11 July 2025 Csheldon talk contribs 9,747 bytes +8,538 No edit summary
• curprev 07:5207:52, 11 July 2025 Csheldon talk contribs 1,209 bytes +252 No edit summary
• curprev 07:3807:38, 11 July 2025 Csheldon talk contribs 957 bytes +220 No edit summary
• curprev 07:3107:31, 11 July 2025 Csheldon talk contribs 737 bytes −7,598 Replaced content with "The {{FILE|IRCCAR}} file defines an intrinsic reaction coordinate (IRC), similar to the Intrinsic-reaction-coordinate calculations using {{TAG|IBRION}}=40 for static calculations. However, this IRC is followed during a biased molecular dynamics (MD) simulation, similar to the Blue moon ensemble method. The Structure of the file is: N a1 b1 a2 b2 a3 b3 ... aN bN where N is the number of points in the file, a_i is the first basis???, b<..." Tag: Replaced
• curprev 07:0707:07, 11 July 2025 Csheldon talk contribs 8,335 bytes +384 No edit summary

10 July 2025

• curprev 15:1315:13, 10 July 2025 Csheldon talk contribs 7,951 bytes +7,951 Created page with "The {{FILE|IRCCAR}} file defines an intrinsic reaction coordinate (IRC), similar to the Intrinsic-reaction-coordinate calculations using {{TAG|IBRION}}=40 for static calculations. However, this IRC is followed during a biased molecular dynamics (MD) simulation, similar to the Blue moon ensemble method. Note, this how to follows the structure of https://www.vasp.at/tutorials/latest/transition_states/part3/. == Defining IRCCAR == Similarly to the Intrinsi..."