Search found 6 matches
- Fri Oct 01, 2021 5:27 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 145029
Re: NEB calculation
thank you so much sir.
- Tue Sep 28, 2021 6:42 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 145029
Re: NEB calculation
i attach my tar.gz file
- Tue Sep 28, 2021 5:25 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 145029
Re: NEB calculation
i am sending another NEB file with tar.gz. please suggest me what did i make wrong.
- Mon Sep 27, 2021 4:33 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 145029
Re: NEB calculation
here i attach my INCAR file
ISTART = 0
ISYM = 0
ENCUT = 520
IALGO = 38
EDIFF = 0.0001
NELMIN = 5
NELM = 40
EDIFFG = -0.01
NSW = 200
IMAGES = 8
ISMEAR = 0
SIGMA = 0.05
SPRING = -5
ICHAIN = 0
IOPT = 3
ISIF = 3
LCLIMB = TRUE
LTANGENTOLD = FALSE
LDNEB = FALSE
LNEBCELL = TRUE
LREAL = AUTO
LCHARG = FALSE ...
ISTART = 0
ISYM = 0
ENCUT = 520
IALGO = 38
EDIFF = 0.0001
NELMIN = 5
NELM = 40
EDIFFG = -0.01
NSW = 200
IMAGES = 8
ISMEAR = 0
SIGMA = 0.05
SPRING = -5
ICHAIN = 0
IOPT = 3
ISIF = 3
LCLIMB = TRUE
LTANGENTOLD = FALSE
LDNEB = FALSE
LNEBCELL = TRUE
LREAL = AUTO
LCHARG = FALSE ...
- Tue Sep 21, 2021 9:49 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 10
- Views: 145029
Re: NEB calculation
hello sir,
i calculated Neb , while i was calculating Neb through vtstscripts nebresults.pl i am getting neb.dat file. i m pasting the neb.dat file here
0.000000 0.000000 6.254298 0
1 3.800600 0.000000 6.254298 1
2 7.823301 -7.357561 3.198173 2
3 12.133317 -11.977086 2.804412 3
4 16.655444 -13 ...
i calculated Neb , while i was calculating Neb through vtstscripts nebresults.pl i am getting neb.dat file. i m pasting the neb.dat file here
0.000000 0.000000 6.254298 0
1 3.800600 0.000000 6.254298 1
2 7.823301 -7.357561 3.198173 2
3 12.133317 -11.977086 2.804412 3
4 16.655444 -13 ...
- Sat Jan 23, 2021 4:00 am
- Forum: VTSTTools
- Topic: nebmake.pl bug?
- Replies: 5
- Views: 103455
Re: nebmake.pl bug?
while i m calculating NEB by using nebmake.pl script..so its showing (In vasp.pm::read_poscar, cannot open POSCAR00)...so can u help me...thanks in advance