From Henkelman Group

Contents 1 LEPS 1.1 Notes 1.2 Parameters 1.3 Compiled Results 2 7 Atom Pt Island on (111) Pt Surface described by pair-wise Morse Potential 2.1 Notes 2.2 Parameters 2.3 Single point minimization from midpoint 2.4 Compiled Results 2.5 Compairson with OPTIM 3 VASP (O2 Dissociation on Pt) 3.1 Parameters 3.2 Compiled Results 4 VASP (Pd Tetramer rollover on MgO) 4.1 Parameters 4.2 Compiled Results 5 VASP (O diffusion Au(111)) 5.1 Compiled Results 6 VASP (O2 dissociation on Au(111)) 6.1 Compiled Results

[edit] LEPS

[edit] Notes

• There seems to be a problem with negative curvatures in line optimizers for this potential.
• Results are listed as force calls per image.

[edit] Parameters

NEB Parameters	Optimizer Parameters
Climbing image = "TRUE" Tangent = "NEW" Spring constant = 5.0 eV/Ang Images = 8 Force criteria: = Fmag ||Fneb(image)|| < 0.01 and 0.001 eV/Ang	sd maxmove = 0.2 Ang alpha = 0.05 Ang**2/eV qm/fire maxmove = 0.2 Ang dt = 0.14 (time units) cg maxmove = 0.2 Ang dR = 0.0001 Ang lbfgs/glbfgs maxmove = 0.2 Ang per image maxmove(glbfgs) = 0.565685 = sqrt(0.2**2 * 8img) alpha = 0.08 Ang**2/eV memory = 25

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	33	22	43	105	85	fail	39	17	--
FC (0.001)	66	35	50	109	89	fail	79	25	--
Old String CI	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	28	23	29	37	fail	32	45	29	121
FC (0.001)	67	33	46	55	fail	50	87	30	205
NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	66	53	52	323	635	fail	59	22	--
FC (0.001)	197	135	95	6059	1847	fail	89	26	--
Old String	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	36	36	35	fail	fail	61	37	15	157
FC (0.001)	117	60	59	fail	fail	120	47	21	481

[edit] 7 Atom Pt Island on (111) Pt Surface described by pair-wise Morse Potential

[edit] Notes

• All numbers are averages of 13 diffusion mechanisms.
• The System is described here
  
• The minimized end point con files can be found here
• Results are listed as force calls per image.

[edit] Parameters

NEB Parameters	Optimizer Parameters
Climbing image = "TRUE" Tangent = "NEW" Spring constant = 5.0 eV/Ang Images = 8 Force criteria: = Fmag ||Fneb(image)|| < 0.01 and 0.001 eV/Ang	sd maxmove = 0.2 Ang alpha = 0.02 Ang**2/eV qm/fire maxmove = 0.2 Ang dt = 0.15 (time units) cg maxmove = 0.2 Ang lbfgs/glbfgs maxmove = 0.2 Ang per image alpha = 0.05 Ang**2/eV memory = 25

[edit] Single point minimization from midpoint

MIN	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	rk4
FC (0.01)	568	251	85	101	110	59	908
FC (0.001)	861	379	113	121	133	71	1379

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	412	190	77	111	108	351	100	49	--
FC (0.001)	737	354	116	169	154	428	147	73	--
CI-DNEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	411	194	78	108	115	--	104	47	--
FC (0.001)	727	351	117	145	151	--	160	74	--
CI Old String	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	410	190	92	143	144	81	93	42	786
FC (0.001)	725	334	146	208	219	195	144	63	1230
Old String	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	rk4
FC (0.01)	421	194	82	126	168	140	100	41	900
FC (0.001)	775	358	148	202	264	338	159	61	1376

[edit] Compairson with OPTIM

MIN	~ NEB convergence Fmag	TSSE(glbfgs)		OPTIM (bfgsmin)
		Fcalls	step	Fcalls	step
RMS-f(0.1)	1.07	5	(0.170370)	11	(0.451583)
RMS-f(0.01)	0.150	18	(0.047479)	29	(0.0415629)
RMS-f(0.001)	0.019	38	(0.005736)	51	(0.0083192)
RMS-f(0.0001)	0.002	57	(0.000588)	68	(0.0003393)
RMS-f(0.00001)	0.0002	77	(0.000071)	87	(0.0000468)

[edit] VASP (O2 Dissociation on Pt)

[edit] Parameters

NEB Parameters	Optimizer Parameters
Climbing image = "TRUE" Tangent = "NEW" Spring constant = 5.0 eV/Ang Images = 5 Force criteria: = Fmag ||Fneb(image)|| < 0.01 eV/Ang	sd maxmove = 0.2 Ang alpha = 0.02 Ang**2/eV qm/fire maxmove = 0.2 Ang dt = 0.10 (time units) cg maxmove = 0.2 Ang lbfgs/glbfgs maxmove = 0.2 Ang per image alpha = 0.01 Ang**2/eV memory = 25

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	IBRION=1	IBRION=2	IBRION=3
FC (0.01)	--	466	5000	173	--	--	747	98	--	fail	446
Ele Itr	--	1654	fail	1133	--	--	3291	863	--	fail	1654

[edit] VASP (Pd Tetramer rollover on MgO)

[edit] Parameters

NEB Parameters	Optimizer Parameters
Climbing image = "TRUE" Tangent = "NEW" Spring constant = 5.0 eV/Ang Images = 5 Force criteria: = Fmag ||Fneb(image)|| < 0.01 eV/Ang	sd maxmove = 0.2 Ang alpha = 0.02 Ang**2/eV qm/fire maxmove = 0.2 Ang dt = 0.10 (time units) cg maxmove = 0.2 Ang lbfgs/glbfgs maxmove = 0.2 Ang per image alpha = 0.05 Ang**2/eV memory = 25

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	IBRION=1	IBRION=2	IBRION=3
FC (0.01)	--	178	148	5000	--	--	5000	95	--	--	--
Ele Itr	--	1037	1019	fail	--	--	fail	888	--	--	--

[edit] VASP (O diffusion Au(111))

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	IBRION=1	IBRION=2	IBRION=3
FC (0.01)	--	59	128	--	--	--	131	33	--	--	--
Ele Itr	--	213	405	--	--	--	417	186	--	--	--

[edit] VASP (O2 dissociation on Au(111))

[edit] Compiled Results

CI NEB	sd	qm	fire	cg	lbfgs(lineopt)	lbfgs(hess)	glbfgs(lineopt)	glbfgs(hess)	IBRION=1	IBRION=2	IBRION=3
FC (0.01)	--	187	147	--	--	--	--	126	--	--	--
Ele Itr	--	658	656	--	--	--	--	--	--	--	--