UT theoretical chemistry code forum

dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?

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?

[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, MAXMOVE 0 ...

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 ...

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 ...

thank you very much

dear sir
i can not understand the usage of akmc . Could you give me details of akmc?
my email: kxshan@mail.ustc.edu.cn

May i can increase the number of rotating to find the precision direction of iterative?

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 1 ...

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 cannot ...

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 Force ...

thank you for your help

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

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 -DMPI ...