Search found 8 matches

by lusommmg
Wed Dec 19, 2007 12:51 am
Forum: VTSTTools
Topic: converge slowly
Replies: 2
Views: 42621

converge slowly

Hi,
I find that my results converge very slowly, can you give me some advice? Here is the INCAR and the results of conducting the vef.pl on one image.
INCAR:
General
SYSTEM = transition matal
PREC = Normal
ISTART = 0
ICHARG = 0
IMAGES = 8
SPRING = -5
ISYM = 0

Electronic minimization
ENCUT ...
by lusommmg
Tue Dec 04, 2007 3:22 am
Forum: VTSTTools
Topic: A question about NEB result
Replies: 1
Views: 31701

A question about NEB result

Hi , I have done a NEB calculation,with INCAR as follow:

General
SYSTEM = 3d metal
PREC = High
ISTART = 0
ICHARG = 0
IMAGES = 8
SPRING = -5

Electronic minimization
ENCUT = 400
ENAUG = 613.6
ISIF = 0
NELM = 80
NELMIN = 4
NELMDL = -12
EDIFF = 1E-4
MAXMIX = 80
LREAL = .FALSE.

Ionic ...
by lusommmg
Sat Dec 01, 2007 7:20 am
Forum: VTSTTools
Topic: question about nebmake.pl
Replies: 1
Views: 32227

question about nebmake.pl

Hello,
There is a question,when i use nebmake.pl to get my images, after runing nebmake.pl, the lattice vectors in POSCAR2 would be replaced by those in POSCAR1, is it wrong ? And the 7th line in each POSCAR is a unwanted blank line which will result in fail implement , what is the problem?
Thank ...
by lusommmg
Wed Nov 28, 2007 2:02 am
Forum: VTSTTools
Topic: neb calculation under high pressure
Replies: 1
Views: 32361

neb calculation under high pressure

Hi,I want to make a NEB calculation under high pressure,and there ara some questions;
1 IS there only one way to set the external pressure by seting lattice constants? whether the PSTRESS tag can be used or not?
2 Once we set a external pressure, does it mean that the tag ISIF can not be set to 3 to ...
by lusommmg
Mon Nov 19, 2007 3:25 am
Forum: VTSTTools
Topic: Problem with NEB running
Replies: 1
Views: 32458

Problem with NEB running

Hi,
it seems I encounter a problem.I use three images to caculate energy barrier with NEB and after several iterations there is not update any long in OSZICAR and OUTCAR for several day,but the task is still running. What is the problem?

Here is INCAR:

General
SYSTEM = Ti
PREC = High
# ISTART ...
by lusommmg
Mon Nov 19, 2007 1:42 am
Forum: VTSTTools
Topic: questions about scripts
Replies: 2
Views: 40658

Thank you very much
It is clear now!
by lusommmg
Mon Nov 19, 2007 1:40 am
Forum: VTSTTools
Topic: about POTIM
Replies: 1
Views: 34995

about POTIM

Hi,
I have looked through the questions posted on this forum.it seems that a lot of problems were caused by improperly setting of POTIM,though there are some explanations in the guide of VASP,it seems not vary clear. I shall appreciate you heartily if you can interprete the tag and the relationship ...
by lusommmg
Fri Nov 16, 2007 8:01 am
Forum: VTSTTools
Topic: questions about scripts
Replies: 2
Views: 40658

questions about scripts

I am confused about the usage of the script nebconverge.pl, it says that we can use it to monitor the convergence of energy and force,but i have no idea of what is the meaning of vaspout.eps, can anybody show me how to use it ? I am a new user ,thanks very much for any help!