dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?
Search found 14 matches
- Wed Aug 27, 2008 2:38 am
- Forum: VTSTTools
- Topic: How to get the minimum energy path?
- Replies: 1
- Views: 6269
- Tue Jan 08, 2008 12:40 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 18037
- Mon Jan 07, 2008 12:21 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 18037
- Sun Jan 06, 2008 1:58 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 18037
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 distan...
- Fri Jan 04, 2008 1:32 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 18037
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 direct...
- Mon Dec 31, 2007 1:31 am
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 11955
- Thu Dec 27, 2007 6:46 am
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 11955
dear sir
i can not understand the usage of akmc . Could you give me details of akmc?
my email: kxshan@mail.ustc.edu.cn
i can not understand the usage of akmc . Could you give me details of akmc?
my email: kxshan@mail.ustc.edu.cn
- Sun Dec 02, 2007 11:59 pm
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 14281
- Sun Dec 02, 2007 7:02 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 14281
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 1.6328...
- Fri Nov 23, 2007 2:22 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 14281
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 ...
- Mon Nov 12, 2007 1:57 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 14281
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 Force ...
- Tue Oct 30, 2007 1:09 am
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 11955
- Mon Oct 29, 2007 12:20 pm
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 11955
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
thanks
- Fri Oct 19, 2007 9:03 am
- Forum: VTSTTools
- Topic: a question about vtst
- Replies: 1
- Views: 6525
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 -DMPI ...