Search found 11 matches
- Thu Sep 15, 2011 10:44 am
- Forum: VTSTTools
- Topic: cif2pos.pl script
- Replies: 6
- Views: 19536
Re: cif2pos.pl script
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...
- Thu Sep 15, 2011 4:58 am
- Forum: VTSTTools
- Topic: difference in Charge density
- Replies: 2
- Views: 12561
Re: difference in Charge density
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
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
- Thu Sep 15, 2011 3:50 am
- Forum: VTSTTools
- Topic: cif2pos.pl script
- Replies: 6
- Views: 19536
Re: cif2pos.pl script
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
thank you very much for the reply ..
Pls do drop a msg in the forum once u have updated the code ..
thanks once again
- Wed Sep 14, 2011 5:24 am
- Forum: VTSTTools
- Topic: cif2pos.pl script
- Replies: 6
- Views: 19536
Re: cif2pos.pl script
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
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
- Wed Sep 14, 2011 4:18 am
- Forum: VTSTTools
- Topic: chg2cube.pl - strange result
- Replies: 10
- Views: 23605
Re: chg2cube.pl - strange result
hi thanks
we have MS 4.0
best wishes
we have MS 4.0
best wishes
- Thu Sep 08, 2011 6:56 am
- Forum: VTSTTools
- Topic: chg2cube.pl - strange result
- Replies: 10
- Views: 23605
Re: chg2cube.pl - strange result
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
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
- Sun Sep 04, 2011 12:05 pm
- Forum: VTSTTools
- Topic: visualise movie.xyz
- Replies: 2
- Views: 9903
visualise movie.xyz
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
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
- Thu Aug 25, 2011 9:44 am
- Forum: VTSTTools
- Topic: POSCAR generation
- Replies: 3
- Views: 11296
POSCAR generation
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
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
Re: dimer NEB
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 ..
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 ..
dimer NEB
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 ..
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 ..
- Thu Aug 04, 2011 4:16 am
- Forum: VTSTTools
- Topic: NEB_first taste
- Replies: 1
- Views: 6521
NEB_first taste
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...