Search found 54 matches

by hakuna
Tue Jun 27, 2006 8:18 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12509

[quote="graeme"]Do you have the IMAGES tag set in the INCAR file? Can you try running this on the 2 processors in a single machine. It would be helpful to know if it's dying because of an mpi communication problem across the machines or if it's something else. I have a cluster with the same setup yo...
by hakuna
Mon Jun 26, 2006 11:13 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12509

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...
by hakuna
Mon Jun 26, 2006 12:34 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12509

[quote="andri"]The final coordinates are of course given in the CONTCAR, XDATCAR and OUTCAR and the energy is obtained by <grep "energy without entropy" OUTCAR> as always. What should happen though is that the current coordinates at each step are written to the lanczos.out file as the run progresses...
by hakuna
Sun Jun 25, 2006 2:19 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12509

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 ...
by hakuna
Sat May 20, 2006 2:56 pm
Forum: VTSTTools
Topic: negative activation energy etc.
Replies: 1
Views: 5893

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....
by hakuna
Sat May 06, 2006 12:33 am
Forum: VTSTTools
Topic: why does it always let me LOG IN when submitting?
Replies: 3
Views: 5091

i mean the LOG IN face always occures when i post a reply and submit.
by hakuna
Fri May 05, 2006 10:49 am
Forum: VTSTTools
Topic: why does it always let me LOG IN when submitting?
Replies: 3
Views: 5091

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?
by hakuna
Fri May 05, 2006 2:06 am
Forum: VTSTTools
Topic: How to prepare input files for LANCZOS?
Replies: 3
Views: 8676

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. POTCAR, KPOINT...
by hakuna
Thu May 04, 2006 2:13 am
Forum: VTSTTools
Topic: How to prepare input files for LANCZOS?
Replies: 3
Views: 8676

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...