problem with neb.dat
Posted: Mon May 30, 2011 5:33 am
Hi dear all,
I know this issue has been posted many times by others but I still have problem:
my neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.380322 -0.667939 1
2 0.000000 1.100327 -2.421587 2
3 0.000000 1.846962 -2.881634 3
4 0.000000 5.433248 -3.710341 4
5 0.000000 -1.586550 0.000000 5
I appreciate any help.
i HAVE COMPILED vtstool code to the vasp,
VTST: version 2.03d, (02/18/09)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimizer
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
Cheers
I know this issue has been posted many times by others but I still have problem:
my neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.380322 -0.667939 1
2 0.000000 1.100327 -2.421587 2
3 0.000000 1.846962 -2.881634 3
4 0.000000 5.433248 -3.710341 4
5 0.000000 -1.586550 0.000000 5
I appreciate any help.
i HAVE COMPILED vtstool code to the vasp,
VTST: version 2.03d, (02/18/09)
CHAIN: initializing optimizer
OPT: Using VASP Quick-Min optimizer
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
Cheers