UT theoretical chemistry code forum

thanks prof. Graeme
can we have the elder brother version of v2.04d, about 5~7 years old

Dear all vtstcode developer:
the vtstcode guide says the 3.1 version can be compiled with VASP 5.3.X, then if we compiled it with old VASP versions, say version 4.6, which version of the vtstcode should we use ? where can we find the old versions of the vtstcode ?
thanks

Dear Prof. Graeme Thanks for distributing the VTST code! I use lanczos in the latest version of VTST code for finding the saddle point, MODCAR and initial guess of POSCAR are prepared, I use the following INCAR，and the running is aberrant: 1. after several steps, the energy becomes a constant but th...

Dear Prof. Graeme:
In the explanation of Standard parameters for lanczos method, default value of STOL is 0.01, but in the INCAR example file, it is Sltol=0.01, so which is the correct parameter, STOL or Sltol ? I think that in the INCAR file is correct, wright?
thanks

Dear all: compiling the TST code here into VASP, all are oK except running the laczos. the problem is "FORTRAN STOP", it seems the compiler, PGI, goes wrong, but the OUTCAR said "IOPT > 0 to use the laczos method" , thus we put a "IOPT=2" in INCAR, vasp runs happly........

Dear all
i put the vasp program in /bin
the relax calculation is OK. but,
why it must be copy the vasp program to the current directory when runing lanczos for fingding the saddle points?


thanks

Dear all
does anyone have the scripts for coop calculations?


thanks

[quote="graeme"]That's very puzzling. I am using the Portland Group compilers on the Opteron cluster, but I did try the intel compiler at some point as well. It turned out to run slower, so I didn't use it. I also can't seem to find the makefile that I used. I don't remember any memory iss...

[quote="andri"]Actually the Opteron cluster is Graeme's personal cluster (and his research group's) and I have not used it that much. I think the only things (VASP included) that I have complied there have been using Graeme's makefiles and pgf90. Maybe he will know some more about using if...

hi, andri I know from Dr. Greame that you have a opteron cluster, perhaps you have the experinece compiling VASP on this platforms. I have a problem in using VASP on opteron cluster when compiling the code using INTEL compiler. the compiled vasp can go through small works(short time and small memory...

[quote="graeme"]The angle between images is acos(v_next.v_prev) where v_next is a unit vector to the next image, and v_prev is a unit vector to the previous image. [/quote] tanks again. How can we determine the unit vector? In my guess, we can get a vector between corresponding atoms in tw...

[quote="graeme"]Iit is the root-mean-squared distances between all atoms.[/quote]


Thank you, Graeme

then how about the angle between the images? is it the angle between the mass center connections?

Dear all

In the NEB calculation, we always find a distance between images, then how to define this distance? or how is this distance calculated?

thanks

Thank you, Dr Graeme
I have sent you an email with an attachment which includes all my input file and the binary code.

Yes, the serial LANCZOS seems to run well on the same machine, it runs 36 steps now and still gongs on. I also find a NEWMODECAR file in the entry and the E0 in every ionic step seems going convergence. Now the problem is why the parallel runing of LANCZOS dies after only one step, if it is the MPI ...