UT theoretical chemistry code forum

thanks for your reply!

I have a question of These two scripts, from the Website, I think both These two scripts can describe the distance between two POSCAR, and the results of dist.pl is the vector value in the result of diffcon.pl. For example, when I optimized a configuration or before a NEB calculation, I use dist.pl ...

yes, only under some Special conditions that we Need re-calculate from the middle steps. Where can I find the new Version of this script, will you update the xdat2pos.pl in this post or will you add it in the vtstscripts.tgz on the Website?

Thanks for your help! Add the element types on line 6 in POSCAR can fix this Problem, but the new xdat2pos.pl seems unable to detect the different between vasp4 and vasp5 because use this new command, I get the same results as the old script. And one more question, the coordinates in my POSCAR are i...

anyone know how to fix this Problem?
Thanks

I am using xdat2pos.pl to extract certain step's coordinate to new POSCAR file for re-optimization as the structure Deformation is obviously, so I want to restart from the middle configuration which could save the time. At first, I had to find the certain step's Information in OUTCAR, then find and ...

I think I find the problem why [doslplot.pl a 40] does not work. In our linux system, the path for scripts is [export PATH=/home/software/vtstscripts:$PATH], and I also downloads the vtstscripts.tgz from the website which contain a folder named as vtstscripts-916, and I think it may be the latest ve...

thanks for the response! The doslplot.pl is ok, in the descirption, the usage is doslplot.pl <s,p,d,a=(all)> <atom num(s), and for <s,p,d,a=(all)>, I first type 'a' which I think it means all, the ldosplot.eps can not be generated, if I type all, it works. I still want to ask the use of dosplot.pl. ...

there is another question, can dosplot.pl define the range of X-axis? that is, the energy range is -60eV ~ 20eV, and I only want plot -10eV ~ 10 eV, is it possible? And how can I do to achieve this.
Thank you!

I calculate the density of state by using LORBIT=11, and split the DOSCAR. But I have some problems with two script for plot. For example, there are 40 atoms in my system, and I want to plot the DOS of 40th atom. dosplot.pl The usage is dosplot.pl <DOS0 from split_dos>, does this mean it can only pl...

Some of my results were calculated with vasp 4.6.28 which is not include core charge, I want to know if the bade script can be used to analysis the CHGCAR file? Is the result accurate? Here is the ACF.dat file,1-16 is Ag, 17 is C and 18-21 is H. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------...