Search found 4 matches
- Thu Jan 21, 2016 5:18 pm
- Forum: VTSTTools
- Topic: Question about dosanalyze.pl
- Replies: 28
- Views: 65330
Re: Question about dosanalyze.pl
[quote="graeme"]Again, thanks for the testing. I've updated the script and it seems to work for the integration of all atoms. When you specify an atoms such as "a 2" it will analyze just that atom. Finally, the most important issue for comparing/analyzing d-band levels is to keep...
- Wed Jan 20, 2016 6:01 pm
- Forum: VTSTTools
- Topic: Question about dosanalyze.pl
- Replies: 28
- Views: 65330
Re: Question about dosanalyze.pl
Some additional test results ... [pradeep@test]$ ../vtstscripts/dosanalyze.pl e=-10.555,2.26393294 d 1-9 Integrate from -10.555eV to 2.26393294eV. Energy 0 in file DOS9 does not match first file. [pradeep@test]$ ../vtstscripts/dosanalyze.pl e=-10.555,2.26393294 d Integrate from -10.555eV to 2.263932...
- Wed Jan 20, 2016 5:52 pm
- Forum: VTSTTools
- Topic: Question about dosanalyze.pl
- Replies: 28
- Views: 65330
Re: Question about dosanalyze.pl
Thank you very much for the modifications to the program. It looks like the program is now running, at least it produces some numericals which are yet to be compared with the experimental/theoretical ones feasible in the literature (that is, to check the accuracy). I am posting here some of my test ...
- Mon Jan 18, 2016 5:18 am
- Forum: VTSTTools
- Topic: Question about dosanalyze.pl
- Replies: 28
- Views: 65330
Re: Need help on the WRONG results generated by the dosanalyze.pl code
Dear Users and developers, I am writing this email to get some help in connection with the WRONG results obtained upon compilation of the dosanalyze.pl code. I followed the following steps to get numerical estimate of the d-band centre of a molecular cluster, say, for instance, M9, where M is any me...