Search found 54 matches
- Tue Jun 27, 2006 8:18 am
- Forum: VTSTTools
- Topic: about LANCZOS
- Replies: 11
- Views: 24012
- Mon Jun 26, 2006 11:13 am
- Forum: VTSTTools
- Topic: about LANCZOS
- Replies: 11
- Views: 24012
Yes, it is realy that the job dies after only one step. I run the job on a AMD opteron (dual core/two cpu) and MPICH, the CNEB runs very well(the same compiled program with LANCZOS). we compile the program using PGI FORTRAN and ACML(the intel fortran compiled program suffers memory leak on our machi...
- Mon Jun 26, 2006 12:34 am
- Forum: VTSTTools
- Topic: about LANCZOS
- Replies: 11
- Views: 24012
- Sun Jun 25, 2006 2:19 am
- Forum: VTSTTools
- Topic: about LANCZOS
- Replies: 11
- Views: 24012
about LANCZOS
Dear all: How can we find the coordinates of the saddle point when running a LANCZOS job? I use the INCAR posted by Graeme and the VASP writes the lanczos.out, but I find the coo are just the initial guess of the saddle point, then how can we grep the coordinates of the real saddle point? and which ...
- Sat May 20, 2006 2:56 pm
- Forum: VTSTTools
- Topic: negative activation energy etc.
- Replies: 1
- Views: 9855
negative activation energy etc.
Dear all: I have two question: 1)Is it credible to find a transition state with negative activation energy ? 2)Is it possibale to optmize a smaller lattice parameter than the experoment one using GGA? for example, the experimental lattice parameter of Ni is 3.524 Angstrom, but my VASP optimised a 3....
- Sat May 06, 2006 12:33 am
- Forum: VTSTTools
- Topic: why does it always let me LOG IN when submitting?
- Replies: 3
- Views: 10977
- Fri May 05, 2006 10:49 am
- Forum: VTSTTools
- Topic: why does it always let me LOG IN when submitting?
- Replies: 3
- Views: 10977
why does it always let me LOG IN when submitting?
thanks again, andri;
thanks for the JCP
i will have a try.
by the way, why does it always let me LOG IN when submitting?
what is wrong?
thanks for the JCP
i will have a try.
by the way, why does it always let me LOG IN when submitting?
what is wrong?
- Fri May 05, 2006 2:06 am
- Forum: VTSTTools
- Topic: How to prepare input files for LANCZOS?
- Replies: 3
- Views: 14203
How to prepare input files for LANCZOS?
tahnks, andri; then should we put the initial guess of the saddle point into POSCAR or MODECAR ? what is the difference between POSCAR and MODECAR in the LANCZOSE case? thanks again [quote="andri"]Yes, a saddle point run using the Lanczos method uses the same input file as usual, i.e. POTC...
- Thu May 04, 2006 2:13 am
- Forum: VTSTTools
- Topic: How to prepare input files for LANCZOS?
- Replies: 3
- Views: 14203
How to prepare input files for LANCZOS?
i THINK dimer and lanczos are good choice for finding saddle point. For dimer, the initial files can be prepared much like that NEB, i think Dr. graeme has presented that carefully on his website, but how to use the lanczos seems to be indirect. are the INCAR, KPOINTS, POTCAR, POSCAR(a good guess at...