UT theoretical chemistry code forum

dear Phani the script which i have downlaoded from the site has one more small issue also ... the lattice vectors are not being generated properly ... v2[1] ; v2[2] and v3[1] and v3[2] had to be interchanged in the downloaded script to get them right .. but u have managed to generated it right .. so...

hi
One more way is to do all calcualtions with the same ENAUG= (better to take the ENAUG= 1.5* ENAUG of the atom with max. value)
hope this helps

hi ...
thank you very much for the reply ..
Pls do drop a msg in the forum once u have updated the code ..
thanks once again

hi
I was trying to convert this cif file to POSCAR ..
but it doesnt work properly ..
hope to get some help
the cif file is zipped

hi thanks
we have MS 4.0

best wishes

Hi Yeops
Hope u still lokk at this forum ..
Can you pls giude how to plot the .cude files using materials studio ..
gaussview by itself is no good for plotting periodic systems ...
thanks

Hi all,
There are several progs available for visualising .xyz files ..but they display single molecule.
Is there any software (windows) that displays multiple molecules as written in movie.xyz (one of the file which cotains the coordinates of all the images for NEB calc.)

thanks in advance

Hi
Sry for cross posting ..
I just want to know of some software which will help in handling POSCAR/CONTCAR files directly .. help in adding/removing atoms ..
thanks in advance

Hi ..
Can someone pls suggest me a source for some good information about how to analyse the NEB results ..
I see that the OSZICAR values in all the folderss is same .. then where do I get the actual Energy of each of the images ..?
Thanks ..

Hi ..
is doing NEB of a dimer dissassociation process diffrent from a normal reaction path .. ?
I mean can I just do a NEB for diemr diassociation without using the dimer scripts ..?

thanks ..

Hi all. I have run the NEB calculation using vasp after generating the images by using nebmake.pl and after the results ahve converged .. i used nebresults.pl to get the results .. it gave an error : OUTCAR file not found in folder 00 .. but the VASP run didnt modify the 00 folder at all (no files a...