Search found 6 matches

by rachita_panigrahi
Fri Oct 01, 2021 5:27 am
Forum: VTSTTools
Topic: NEB calculation
Replies: 10
Views: 8764

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: 8764

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: 8764

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: 8764

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: 8764

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 -13.75376...
by rachita_panigrahi
Sat Jan 23, 2021 4:00 am
Forum: VTSTTools
Topic: nebmake.pl bug?
Replies: 5
Views: 11026

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