Search found 14 matches
- Fri Nov 30, 2007 6:28 pm
- Forum: Bader
- Topic: LAECHG=.TRUE. problem
- Replies: 5
- Views: 18670
- Tue Nov 20, 2007 9:51 pm
- Forum: Bader
- Topic: LAECHG=.TRUE. problem
- Replies: 5
- Views: 18670
- Thu Nov 01, 2007 5:50 pm
- Forum: Bader
- Topic: LAECHG=.TRUE. problem
- Replies: 5
- Views: 18670
LAECHG=.TRUE. problem
In VASP 4. 6 31, As suggested in the website, I put LAECHG=.TRUE. in the INCAR file. It runs well for some systems. But for other systems, I got some error messages like following. What was the reason could be? How can I solve it? Thanks forrtl: severe (174): SIGSEGV, segmentation fault occurred Ima...
- Tue Nov 07, 2006 8:52 pm
- Forum: VTSTTools
- Topic: nebspline.pl problem
- Replies: 3
- Views: 11452
- Tue Nov 07, 2006 8:49 pm
- Forum: VTSTTools
- Topic: nebspline.pl problem
- Replies: 3
- Views: 11452
nebspline.pl problem
When I run nebresults.pl for my neb results, I got the following message. I think it is an error message at line 3. Could you please tell me what's wrong with it and how can I fix this problem? Thanks Unziping the OUTCARs ... done Do nebbarrier.pl ; nebspline.pl Illegal division by zero at /home/bin...
- Fri Nov 03, 2006 3:58 pm
- Forum: VTSTTools
- Topic: NEB and Dimer
- Replies: 6
- Views: 15262
- Fri Nov 03, 2006 3:54 pm
- Forum: VTSTTools
- Topic: two local maximum founded
- Replies: 1
- Views: 7021
two local maximum founded
Hi, when I did a 10 images neb calculation about the H2 dissorciation on the surface. When the NEB converged, I found two local maximum during the pathway. It looks one of them related the break H-H bond and the other related to break H-O(surface atom) bond. Is this reasonable? Also, when I check th...
- Tue Oct 31, 2006 8:03 pm
- Forum: Bader
- Topic: how to cite
- Replies: 1
- Views: 10360
how to cite
If I want to publish the bader data in a paper, how should I give the references for bader analysis? And for example: # X Y Z VORONOI BADER % MIN DIST ------------------------------------------------------------------------------------------ 1 2.0819 1.5695 7.4100 7.6019 7.1272 1.5873 1.0278 2 4.931...
- Mon May 01, 2006 7:40 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20786
- Fri Apr 28, 2006 4:26 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20786
you can download my runs at : http://puccini.che.pitt.edu/~bdai/withH.tar http://puccini.che.pitt.edu/~bdai/withoutH.tar in withoutH.tar the charge in atom 1,2 are 7.267 and 6.439 respectively. It should not be that different, right? in withH.tar atom 3,4 are same position with atom 1,2 in withoutH....
- Wed Apr 26, 2006 8:36 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20786
- Mon Apr 24, 2006 7:32 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20786
bader value of H
# X Y Z VORONOI BADER % MIN DIST ------------------------------------------------------------------------------------------ 61 9.5265 2.2454 6.7469 1.9106 1.9567 0.4880 1.1065 This atom is a H atom, why the bader value is almost 2, does it mean it gets about a whole electron? Thanks
- Wed Apr 19, 2006 7:40 pm
- Forum: Bader
- Topic: zero BADER value
- Replies: 2
- Views: 13624
- Tue Apr 18, 2006 7:33 pm
- Forum: Bader
- Topic: zero BADER value
- Replies: 2
- Views: 13624
zero BADER value
I calculated my system with USPP-PW91 : 1-40 atom (Mg atoms) have zero bader value. Anybody can help me solve the problem? By the way, can I use voronoi value instead? Thanks # X Y Z VORONOI BADER % MIN DIST ------------------------------------------------------------------------------------------ 1...