Search found 71 matches

by jianmin
Mon Jan 25, 2010 7:17 pm
Forum: VTSTTools
Topic: Questions about the DISPLACECAR file
Replies: 2
Views: 9149

Questions about the DISPLACECAR file

Dear guys, In the webpage: http://theory.cm.utexas.edu/forum/viewtopic.php?f=2&t=329, Prof. Graeme mentions that after finding the initial state and transition state, I should perform two seperate dynamical matrix calculations, one for initial state and another for transition state. Both dynamic...
by jianmin
Mon Jan 25, 2010 6:39 pm
Forum: VTSTTools
Topic: Error in the discription of DYNAMICAL MATRIX?
Replies: 2
Views: 6496

Error in the discription of DYNAMICAL MATRIX?

Dear Prof. Graeme, In the section "CALCULATING THE FIRST DYNAMICAL MATRIX" of the following webpage, http://theory.cm.utexas.edu/vtsttools/dynmat/ step 4 is "Set up the INCAR file. You need to have the following variables set: ICHAIN=1, POTIM=0.0, IMAGES=NN (only if running in multipl...
by jianmin
Sat Jan 23, 2010 8:01 pm
Forum: VTSTTools
Topic: Question about neb2dim.pl
Replies: 2
Views: 6272

Re: Question about neb2dim.pl

Thanks a lot, Prof. Graeme.
by jianmin
Fri Jan 22, 2010 2:40 am
Forum: VTSTTools
Topic: Question about DOSxx files
Replies: 2
Views: 6048

Re: Question about DOSxx files

Hi Wenjie, your are right. I double checked the plot and found that the order is Order 1.
by jianmin
Thu Jan 21, 2010 8:43 pm
Forum: VTSTTools
Topic: Question about DOSxx files
Replies: 2
Views: 6048

Question about DOSxx files

Dear guys, After I issued the command split_dos, I got DOS0 and several other DOSxx files. DOS0 is for the whole system and DOSxx is for each atom. In each of these files, it contains 4 column, first column is the energy. The rest of the 3 columns is for s, p, and d orbitals. My question is: what is...
by jianmin
Thu Jan 21, 2010 3:54 pm
Forum: VTSTTools
Topic: Question about neb2dim.pl
Replies: 2
Views: 6272

Question about neb2dim.pl

Dear guys, I tried to generate the MODECAR from an NEB run. The directory under which I issued the neb2dim.pl command looks like the following: 00 01 02 03 04 05 06 07 08 09 INCAR KPOINTS poscar1 poscar2 POTCAR Question 1: Which command is better between neb2dim.pl and neb2dim.pl xx? Question 2: Whe...
by jianmin
Wed Jan 20, 2010 3:29 pm
Forum: VTSTTools
Topic: A rookie question about split_dos
Replies: 2
Views: 6990

Re: A rookie question about split_dos

Thanks a lot, Wenjie.
Now I know what the problem is. The split_dos script needs the POSCAR file as an input file to creat the LDOS of each atom.
by jianmin
Tue Jan 19, 2010 10:37 pm
Forum: VTSTTools
Topic: A rookie question about split_dos
Replies: 2
Views: 6990

A rookie question about split_dos

Dear guys, I performed a single point energy calculation for bulk Au convention cell which contains 4 Au atoms. Then I issued the command: split_dos. Surprisingly, I only got one DOS0 file - DOS0. But it supposes to give 5 DOS files - DOS0, DOS1, DOS2, DOS3, DOS4, right? What should I do to solve th...
by jianmin
Fri Jan 15, 2010 3:52 pm
Forum: VTSTTools
Topic: About the dosanalyze.pl
Replies: 5
Views: 12565

Re: About the dosanalyze.pl

According to the definition of the d-band center for surface science and catalysis, I think the integrated range should only include the occupied d states, not the entire d band range.
by jianmin
Fri Jan 15, 2010 3:25 pm
Forum: VTSTTools
Topic: Problem on CONTCAR to xyz file
Replies: 2
Views: 8181

Re: Problem on CONTCAR to xyz file

Hi graeme, Thank you very much for your reply and it solves my problem.
Wish you a good day!
by jianmin
Fri Jan 15, 2010 3:20 am
Forum: VTSTTools
Topic: Problem on CONTCAR to xyz file
Replies: 2
Views: 8181

Problem on CONTCAR to xyz file

Dear fellows, I had a problem when I tried to convert the CONTCAR to an xyz format file. 1. The CONTCAR file contains the following lines: structure_of_propoxy_molecule 10.0000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 ...