UT theoretical chemistry code forum

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...