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 ...
Search found 8 matches
- Wed Dec 19, 2007 12:51 am
- Forum: VTSTTools
- Topic: converge slowly
- Replies: 2
- Views: 42621
- 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 ...
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 ...
- 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 ...
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 ...
- 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 ...
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 ...
- 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 ...
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 ...
- Mon Nov 19, 2007 1:42 am
- Forum: VTSTTools
- Topic: questions about scripts
- Replies: 2
- Views: 40658
- 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 ...
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 ...
- 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!