Search found 14 matches

by kxshan
Wed Aug 27, 2008 2:38 am
Forum: VTSTTools
Topic: How to get the minimum energy path?
Replies: 1
Views: 32387

How to get the minimum energy path?

dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?
by kxshan
Tue Jan 08, 2008 12:40 am
Forum: VTSTTools
Topic: about neb sccripts
Replies: 7
Views: 87065

I have sent my neb result to Dan Sheppard, thanks for your help.
I think it may be result from the system i used. i use windows xp.
I will change another system. whick system the vtstscripts need to run well?
by kxshan
Mon Jan 07, 2008 12:21 am
Forum: VTSTTools
Topic: about neb sccripts
Replies: 7
Views: 87065

[quote="graeme"]I bet you have not compiled VASP with our NEB (VTST) code. Look in the OUTCAR for VTST - if you don't find it, this is the problem.[/quote]

my OUTCAR of 01:
VTST: version 2.03b (08/01/07)

CHAIN: initializing optimizer

OPT: Using Quick-Min optimizer
OPT: QM, Init
OPT: QM ...
by kxshan
Sun Jan 06, 2008 1:58 am
Forum: VTSTTools
Topic: about neb sccripts
Replies: 7
Views: 87065

I got the neb.dat by nebbarrier.pl :
0 0.000000 0.000000 0.000000 0
1 0.000000 0.041437 -0.227711 1
2 0.000000 0.315916 -0.676021 2
3 0.000000 0.568137 0.003289 3
4 0.000000 0.316881 0.538154 4
5 0.000000 0.062005 0.247847 5
6 0.000000 -0.000062 0.000000 6
I think that it does not contain the ...
by kxshan
Fri Jan 04, 2008 1:32 am
Forum: VTSTTools
Topic: about neb sccripts
Replies: 7
Views: 87065

about neb sccripts

dear sir
For neb scripts, there needs to be OUTCAR files for the initial and final states placed in the 00 and NI+1, respectively. I have finished the neb calculation, but there is not OUTCAR file in the 00 and NI+1. How to get the OUTCAE file? Can these OUTCAR files be used, that obtained by ...
by kxshan
Mon Dec 31, 2007 1:31 am
Forum: VTSTTools
Topic: how to get the initial configuration in dimer method?
Replies: 5
Views: 65042

thank you very much
by kxshan
Thu Dec 27, 2007 6:46 am
Forum: VTSTTools
Topic: how to get the initial configuration in dimer method?
Replies: 5
Views: 65042

dear sir
i can not understand the usage of akmc . Could you give me details of akmc?
my email: kxshan@mail.ustc.edu.cn
by kxshan
Sun Dec 02, 2007 11:59 pm
Forum: VTSTTools
Topic: about dimer calculation
Replies: 7
Views: 80810

May i can increase the number of rotating to find the precision direction of iterative?
by kxshan
Sun Dec 02, 2007 7:02 am
Forum: VTSTTools
Topic: about dimer calculation
Replies: 7
Views: 80810

39 0.95795 2.06972 -246.46431 -2.24400 10.47206
39 0.95795 2.61571 -246.46431 -2.34687 3.21058
39 0.95795 1.09310 -246.46431 -2.59516 1.54195
39 0.95795 1.12670 -246.46431 -2.54713 1.40317
40 0.87977 2.42213 -246.48767 -2.25541 7.05861
40 0.87977 2.61907 -246.48767 -2.16663 3.68902
40 0.87977 ...
by kxshan
Fri Nov 23, 2007 2:22 am
Forum: VTSTTools
Topic: about dimer calculation
Replies: 7
Views: 80810

thank you for your reply
I have stopped the dimer calcualtion for i thought it was wrong. I will restart it and give the result as soon as possible.
I have a question: When i have got a saddle point, how i can trace out the minimum energy path and find the initial and final minimum images?
I ...
by kxshan
Mon Nov 12, 2007 1:57 am
Forum: VTSTTools
Topic: about dimer calculation
Replies: 7
Views: 80810

about dimer calculation

hi
I am doing the dimer calculation.
My INCAR:
SYSTEM = La4Mo4O18
IBRION=3
POTIM=0.0
ISYM=0
NSW=800
EDIFF=1E-7
EDIFFG=-0.0001
PREC=Norm
LREAL=ON
LWAVE=.FALSE.
LCHARG=.FALSE.

# DIMER PARAMETERS
ICHAIN=2
DdR=0.005
DRotMax=4
DFNMin=0.01
DFNMax=1.0

# OPTIMIZER PARAMETERS
IOPT=2

the DIMCAR is
Step ...
by kxshan
Tue Oct 30, 2007 1:09 am
Forum: VTSTTools
Topic: how to get the initial configuration in dimer method?
Replies: 5
Views: 65042

thank you for your help
by kxshan
Mon Oct 29, 2007 12:20 pm
Forum: VTSTTools
Topic: how to get the initial configuration in dimer method?
Replies: 5
Views: 65042

how to get the initial configuration in dimer method?

I read your paper about the dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. I have built a cluster, would you like to tell me how to generate 1000 random configurations around the minimum.
thanks
by kxshan
Fri Oct 19, 2007 9:03 am
Forum: VTSTTools
Topic: a question about vtst
Replies: 1
Views: 33163

a question about vtst

Hello,
I downloaded your new release yesterday and tried to compile vasp on our cluster and got the follwoing error.

/usr/lib/cc -P -DNGZhalf -Dkind8 -DMPI -DCACHE_SIZE=4000 - pro_loop lbfgs.F ; mv lbfgs.i lbfgs.f
f90 -freeform -nocpp -mips4 -64 -O2 -c lbfgs.f
/usr/lib/cc -P -DNGZhalf -Dkind8 ...