Debugging odd transition states in OPTIM - Revision history

import>Mp466 at 14:00, 28 July 2009

2009-07-28T14:00:04Z

← Older revision		Revision as of 14:00, 28 July 2009
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	And <b>pathdata</b> must have:		And <b>pathdata</b> must have:
	DIJINITCONT INDEX		DIJINITCONT INDEX
	CYCLES 10


	6. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.		6. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

import>Mp466 at 13:59, 28 July 2009

2009-07-28T13:59:36Z

← Older revision		Revision as of 13:59, 28 July 2009
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	5. PATHSAMPLE can be used to create OPTIM jobs for each NEB candidate instead of chosend based on distance.		5. PATHSAMPLE can be used to create OPTIM jobs for each NEB candidate instead of chosend based on distance.
	To do so <b>odata.connect,/b> must have:		To do so <b>odata.connect</b> must have:
	DIJKSTRA INDEX		DIJKSTRA INDEX

import>Mp466 at 13:59, 28 July 2009

2009-07-28T13:59:06Z

← Older revision		Revision as of 13:59, 28 July 2009
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	CONVERGE 0.1 2.0D-6		CONVERGE 0.1 2.0D-6

	4. Another set of parameters to explore are the below a larger number of NEWNEB images and cycles can help resolve an interpolation that may have ~~intervining~~ minima between the end points.		4. Another set of parameters to explore are the below a larger number of NEWNEB images and cycles can help resolve an interpolation that may have intervening minima between the end points.

	NEWNEB 500 10000 0.001		NEWNEB 500 10000 0.001
Line 36:		Line 36:
	BFGSTS 2500 2 30 0.0002		BFGSTS 2500 2 30 0.0002

			5. PATHSAMPLE can be used to create OPTIM jobs for each NEB candidate instead of chosend based on distance.
⚫	5. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.
			To do so <b>odata.connect,/b> must have:
			DIJKSTRA INDEX

			And <b>pathdata</b> must have:
			DIJINITCONT INDEX
			CYCLES 10


		⚫	6. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

	BHDEBUG		BHDEBUG
	BHINTERP 5.0 -350.0 100 0.001 1.0 0.4 0.5 0.05 0.8		BHINTERP 5.0 -350.0 100 0.001 1.0 0.4 0.5 0.05 0.8


	--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)		--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)

import>Mp466 at 13:17, 17 July 2009

2009-07-17T13:17:17Z

← Older revision		Revision as of 13:17, 17 July 2009
Line 28:		Line 28:
	CONVERGE 0.1 2.0D-6		CONVERGE 0.1 2.0D-6

			4. Another set of parameters to explore are the below a larger number of NEWNEB images and cycles can help resolve an interpolation that may have intervining minima between the end points.
⚫	4. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

			NEWNEB 500 10000 0.001
			DEBUG
			DUMPNEBEOS 1
			DUMPNEBXYZ 1
			BFGSTS 2500 2 30 0.0002

		⚫	5. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

	BHDEBUG		BHDEBUG

import>Mp466 at 13:59, 16 July 2009

2009-07-16T13:59:28Z

← Older revision		Revision as of 13:59, 16 July 2009
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	2. If letting the calculation resolve the problem or MAXTSENERGY does not work looking at the interpolation is necessary.		2. If letting the calculation resolve the problem or MAXTSENERGY does not work looking at the interpolation is necessary.
	In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.		In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267, where <n> is the number of NEB interpolations.

	DEBUG		DEBUG
	DUMPNEBEOS ~~100~~		DUMPNEBEOS 300
	DUMPNEBXYZ ~~100~~		DUMPNEBXYZ 300

			3. For the AMH, for highly anharmonic paths setting very small steps, and visualising the output has been helpful with
			the use of a combination of the keywords below.

			USEDIAG 2
⚫	3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.
			MAXBFGS 0.1
			PUSHOFF 0.01
			PATH 1000 0.00000000001
			BFGSTS 1000 1 10 0.005 100
			MAXSTEP 0.05
			MAXMAX 0.1
			MINMAX 1.0D-4
			TRAD 0.1
			CONVERGE 0.1 2.0D-6

		⚫	4. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

	BHDEBUG		BHDEBUG
	BHINTERP 10.0 -350.0 100 0.001 5.0 0.4 0.5 0.05 0.8		BHINTERP 5.0 -350.0 100 0.001 1.0 0.4 0.5 0.05 0.8

import>Mp466 at 18:08, 24 June 2009

2009-06-24T18:08:10Z

← Older revision		Revision as of 18:08, 24 June 2009
Line 10:		Line 10:
	In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.		In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.

			DEBUG
⚫	3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.
			DUMPNEBEOS 100
			DUMPNEBXYZ 100

⚫	BHDEBUG
⚫	BHINTERP 10.0 -350.0 100 0.001 5.0 0.4 0.5 0.05 0.8

		⚫	3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

		⚫	BHDEBUG
		⚫	BHINTERP 10.0 -350.0 100 0.001 5.0 0.4 0.5 0.05 0.8

import>Mp466 at 18:05, 24 June 2009

2009-06-24T18:05:37Z

← Older revision		Revision as of 18:05, 24 June 2009
Line 11:		Line 11:

	3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.		3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

			BHDEBUG
			BHINTERP 10.0 -350.0 100 0.001 5.0 0.4 0.5 0.05 0.8



	--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)		--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)

import>Mp466 at 16:35, 23 June 2009

2009-06-23T16:35:24Z

← Older revision		Revision as of 16:35, 23 June 2009
Line 11:		Line 11:

	3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.		3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.

	--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)		--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)

import>Mp466 at 15:57, 23 June 2009

2009-06-23T15:57:11Z

← Older revision		Revision as of 15:57, 23 June 2009
Line 10:		Line 10:
	In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.		In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.

			3. Another strategy is to use BHINTERP to use basin-hopping to generate more physically reasonable interpolations between the end points. To do so you to use the keywords BHINTERP and BHDEBUG in OPTIM.
	--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)		--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)

import>Mp466 at 12:48, 23 June 2009

2009-06-23T12:48:24Z

← Older revision		Revision as of 12:48, 23 June 2009
Line 9:		Line 9:
	2. If letting the calculation resolve the problem or MAXTSENERGY does not work looking at the interpolation is necessary.		2. If letting the calculation resolve the problem or MAXTSENERGY does not work looking at the interpolation is necessary.
	In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.		In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, and neb.EofS.<n>.31267.

			--[[User:mp466\|mp466]] 13:48, 23 June 2009 (BST)