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: 32387
- Tue Jan 08, 2008 12:40 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 87065
- Mon Jan 07, 2008 12:21 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 87065
- Sun Jan 06, 2008 1:58 am
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 87065
- 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 ...
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 ...
- Mon Dec 31, 2007 1:31 am
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 65042
- 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
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: 80810
- Sun Dec 02, 2007 7:02 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 80810
- Fri Nov 23, 2007 2:22 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 7
- Views: 80810
- 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 ...
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 ...
- Tue Oct 30, 2007 1:09 am
- Forum: VTSTTools
- Topic: how to get the initial configuration in dimer method?
- Replies: 5
- Views: 65042
- 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
thanks
- 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 ...
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 ...