Search found 14 matches

by vimal
Wed Jun 27, 2012 8:39 pm
Forum: Bader
Topic: Unusual charge for W
Replies: 1
Views: 7748

Unusual charge for W

Dear Prof. Graeme, I calculated the atomic bader charges for W on W(CO)6. I end up with the charge of 14.5034-6=8.5034 which is heavily unusal. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 9.7450 3.9397 23.4214 5.3592 0.4396 47...
by vimal
Mon Apr 02, 2012 3:02 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 34044

Re: VASP-MD velocities and VACF

Dear Graeme, I find that the KE and Temperature are listed in the OUTCAR file already. kinetic Energy EKIN = 10.100042 (temperature 305.22 K) kinetic Energy EKIN = 10.307751 (temperature 311.50 K) kinetic Energy EKIN = 10.466675 (temperature 316.30 K) But it really differs from the one calculated fr...
by vimal
Thu Mar 22, 2012 9:28 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 34044

Re: VASP-MD velocities and VACF

I am using this script to calculate the VACF. I end up with the VDATCAR file which looks similar to XDATCAR with the following additional lines for each poscar. KINETIC ENERGY (eV): 9.591403906717447 TEMP EFF (K): 290.989883855749042 my question is how should i proceed from here to get the VACF. Cou...
by vimal
Wed Mar 21, 2012 2:13 pm
Forum: VTSTTools
Topic: script for combining multiple vasprun.xml
Replies: 0
Views: 8629

script for combining multiple vasprun.xml

Dear Graeme, I am working on a MD simulations using VASP. I have to break my calculations after certain picoseconds because of the restrictions in the computer time. In this way, i end up with multiple vasprun.xml. Therefore, i wanted to know, if you have any scripts that can help me to comibine the...
by vimal
Wed Sep 14, 2011 4:36 pm
Forum: VTSTTools
Topic: difference in Charge density
Replies: 2
Views: 8379

difference in Charge density

I wanted to use the CHGdiff.pl script to find the difference in Charge density between the Slab-Adsobate(S-A) and the Slab. ie (Slab+Adsobate) - Slab. So, i calculated the CHGCAR for Slab and Slab+adsorbate and tried using chgdiff.pl CHGCAR(S+A) - Charge(S), but i end up with the following error mes...
by vimal
Mon Sep 12, 2011 4:05 pm
Forum: VTSTTools
Topic: Visualizing Difference in Charge Density
Replies: 0
Views: 6454

Visualizing Difference in Charge Density

Dear Friends, I am looking at the dissociation of precursor molecule on SiO2 surface. I have two cases. one where the precursor fragments and the other where the precursor doesn't get fragmented. I wanted to explain this chemistry by the difference in charge transferred from surface to molecule in t...
by vimal
Tue Jul 05, 2011 9:06 am
Forum: Bader
Topic: bader_programme_stuck after beginneing
Replies: 13
Views: 25193

Re: bader_programme_stuck after beginneing

Dear Grimme, Many thanks for your help. I uploaded the files, but i didn't get any confirmation. Therefore, I doubt if it worked out our not. If you didn't get the files, You can also download the files from the following link. http://depositfiles.com/files/hgas28r8l If you have any problem in getti...
by vimal
Mon Jul 04, 2011 3:59 pm
Forum: Bader
Topic: bader_programme_stuck after beginneing
Replies: 13
Views: 25193

Re: bader_programme_stuck after beginneing

Dear Grame, I get the following error message. what i did is the following. chgsumf.pl AECCAR0 AECCAR2 bader CHGCAR -ref CHGCAR_sum and got the following error message. Please help. Best, VImal GRID BASED BADER ANALYSIS (Version 0.28 06/26/11) OPEN ... CHGCAR VASP-STYLE INPUT FILE VASP5 format FFT-g...
by vimal
Mon Jun 27, 2011 1:14 pm
Forum: Bader
Topic: bader_programme_stuck after beginneing
Replies: 13
Views: 25193

Re: bader_programme_stuck after beginneing

I used the new version 0.28 downloaded from http://theory.cm.utexas.edu/vtsttools/bader/ and now it works ok. ------------------------------------------------------------------ GRID BASED BADER ANALYSIS (Version 0.28 06/26/11) OPEN ... CHGCAR VASP-STYLE INPUT FILE VASP5 format FFT-grid: 162 x 162 x ...
by vimal
Mon Jun 27, 2011 11:54 am
Forum: Bader
Topic: bader_programme_stuck after beginneing
Replies: 13
Views: 25193

bader_programme_stuck after beginneing

Dear Graeme, I combined my AECCAR0 and AECCAR2 file to get the CHGCAR_sum. when i typed bader CHGCAR -ref CHGCAR_sum, the programme starts working as below, but there is no update for more than an hour. --------------------------------- GRID BASED BADER ANALYSIS (v0.27a 07/23/10) OPEN ... CHGCAR VAS...
by vimal
Tue Apr 26, 2011 10:08 am
Forum: VTSTTools
Topic: DOS for Specific Group of Atoms
Replies: 3
Views: 7736

Re: DOS for Specific Group of Atoms

Dear Graeme, Many thanks for your reply. I used the dosanalyze script as follows Step :1 ~/vtstscripts/split_dos which created a DOS file for each atom Step:2 ~/vtstscripts/dosanalyze.pl a 5,6 (by this command, i wish to plot the summed DOS for atom 5, 6). I get something like this. ----------------...
by vimal
Thu Apr 21, 2011 12:41 pm
Forum: VTSTTools
Topic: DOS for Specific Group of Atoms
Replies: 3
Views: 7736

DOS for Specific Group of Atoms

Dear All, I am wondering how i should do the following in VASP. I have 100 atoms, and wish to plot Density of states of only certain atoms. (i.e. i need two DOS, one for atoms 1-50, and other for 50-100). I know to get the Total DOS for all atoms using p4vasp, but i do not know, how to work on this....
by vimal
Fri Nov 26, 2010 8:57 am
Forum: Bader
Topic: Extraction of Charge from ACF.DAT
Replies: 3
Views: 10289

Re: Extraction of Charge from ACF.DAT

I added the AECCAR0 and AECCAR2 and got CHGCAR_Sum file. (chgsum.pl doesnt work for me so i used chgsumF.pl and that worked and produced the CHGCAR_sum) Then i ran bader CHGCAR -ref CHGCAR_sum and ended up with three files ACF.DAT, AVF.DAT, BCF.DAT. I think i should look into the ACF.DAT file for th...
by vimal
Tue Nov 23, 2010 5:11 pm
Forum: Bader
Topic: Extraction of Charge from ACF.DAT
Replies: 3
Views: 10289

Extraction of Charge from ACF.DAT

Sorry for my naive question. I am absolute beginner for VASP. I tried to calculate the bader charge for the elements present on my system. I used the following comment bader CHGCAR and the calculation gave me ACF.DAT, AVF.DAT, BCF.DAT Now from the previous posts i understand that i need to look at t...