Search found 54 matches

by hakuna
Fri Apr 10, 2015 9:51 pm
Forum: VTSTTools
Topic: which VTST version to compiled with VASP
Replies: 7
Views: 8424

Re: which VTST version to compiled with VASP

thanks prof. Graeme
can we have the elder brother version of v2.04d, about 5~7 years old
by hakuna
Tue Apr 07, 2015 10:38 pm
Forum: VTSTTools
Topic: which VTST version to compiled with VASP
Replies: 7
Views: 8424

which VTST version to compiled with VASP

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
by hakuna
Tue May 27, 2014 1:54 am
Forum: VTSTTools
Topic: lanczos: so long a journey
Replies: 0
Views: 11967

lanczos: so long a journey

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...
by hakuna
Sat May 24, 2014 10:18 am
Forum: VTSTTools
Topic: STOL or Sltol for lanczos
Replies: 1
Views: 5380

STOL or Sltol for lanczos

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
by hakuna
Thu Jun 10, 2010 4:34 am
Forum: VTSTTools
Topic: anout lanczos
Replies: 1
Views: 2432

anout lanczos

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..... Why "IPOT>0" can steer the la...
by hakuna
Thu May 28, 2009 1:00 pm
Forum: VTSTTools
Topic: about lanczos again
Replies: 0
Views: 4677

about lanczos again

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
by hakuna
Thu May 28, 2009 12:56 pm
Forum: VTSTTools
Topic: coop scripts
Replies: 0
Views: 4556

coop scripts

Dear all
does anyone have the scripts for coop calculations?


thanks
by hakuna
Sat Aug 12, 2006 2:30 am
Forum: VTSTTools
Topic: about VASP compiling on opteron
Replies: 5
Views: 7691

[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 issues, but i...
by hakuna
Sat Aug 12, 2006 2:18 am
Forum: VTSTTools
Topic: about VASP compiling on opteron
Replies: 5
Views: 7691

[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 ifort with a...
by hakuna
Fri Aug 11, 2006 3:27 am
Forum: VTSTTools
Topic: about VASP compiling on opteron
Replies: 5
Views: 7691

about VASP compiling on opteron

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...
by hakuna
Thu Jul 20, 2006 4:00 pm
Forum: VTSTTools
Topic: How is the distance between images defined ?
Replies: 5
Views: 6778

[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 two connecte...
by hakuna
Thu Jul 20, 2006 1:37 am
Forum: VTSTTools
Topic: How is the distance between images defined ?
Replies: 5
Views: 6778

[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?
by hakuna
Wed Jul 19, 2006 1:05 pm
Forum: VTSTTools
Topic: How is the distance between images defined ?
Replies: 5
Views: 6778

How is the distance between images defined ?

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
by hakuna
Thu Jun 29, 2006 12:15 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12510

Thank you, Dr Graeme
I have sent you an email with an attachment which includes all my input file and the binary code.
by hakuna
Wed Jun 28, 2006 6:57 am
Forum: VTSTTools
Topic: about LANCZOS
Replies: 11
Views: 12510

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 ...