[CP2K-user] [CP2K:20731] Regadring plotting minimum energy path
Saurabh Negi
saurabhnegi95628 at gmail.com
Fri Sep 27 06:39:53 UTC 2024
graph.psmp -ndim 2 -ndw 1 2 -file 1a-1.restart -find-path -point-a 5.471915
2.427548 -point-b 1.908504 5.594854 -cp2k
I am using this command and in output as mep.data I am getting
1 5.5948539999999998 1.9085040000000000
-5.9392963086707329E-002
2 4.7411611158759808 1.9057636230091421
-5.5036109794596957E-002
3 3.8968492494178588 1.9153738548617325
-5.5144538726598288E-002
4 3.0444018318726567 2.1485266417287221
-4.3596831313924507E-002
5 2.6419646575578524 2.9355953851599383
-2.9634281260401407E-002
6 2.4919962548744730 3.7698386040636693
-2.4690964073578289E-002
7 2.4951555815573037 4.6211480722870553
-2.9169339472993380E-002
8 2.4275479999999998 5.4719150000000001
-3.0136963798356273E-002
If we observe 1st and 8th line
their x and y coordinates are exchanged
I want to ask is mep.data file give x and y coordinates in reverse order ?
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