UT theoretical chemistry code forum

[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 sam...

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...

[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 a...

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 ...

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....

i mean the LOG IN face always occures when i post a reply and submit.

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?

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...

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...