Search found 6 matches

by rachita_panigrahi
Fri Oct 01, 2021 5:27 am
Forum: VTSTTools
Topic: NEB calculation
Replies: 10
Views: 145029

Re: NEB calculation

thank you so much sir.
by rachita_panigrahi
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
by rachita_panigrahi
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.
by rachita_panigrahi
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 ...
by rachita_panigrahi
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 ...
by rachita_panigrahi
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