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Dear VASP Users,
I have problems with calculation and visualization of the velocity autocorrelation function (VAC) using vasprun.xml file and p4vasp code (I have installed the binary file p4vasp-0.3.29-win of p4vasp). I can obtain the convergence of energy graph, but I can not obtain the VAC graph. Where I could find more instruction on how to get the VAC graph and to export the corresponding data file? Thanks very much in advance.

Bandri

1. Start p4v in the directory with vasprun.xml
2. Click MD/VAC
3. Read VAC
4. Show VAC or FFT
When nothing is displayed click once more FFT

admin wrote:1. Start p4v in the directory with vasprun.xml
2. Click MD/VAC
3. Read VAC
4. Show VAC or FFT
When nothing is displayed click once more FFT

Dear Admin,
thank you for the reply. However I still can not obtain the VAC-graph. May I send you my vasprun.xml (greater than 2Mb) to you? After you try to obtain the VAC-graph I could know more about my problem. My e-mail is bandri@tu.koszalin.pl.

Bandri

It looks like your p4v installation does not treat the data correctly.
This can happen under linux, please check the following:
Display the system file /etc/default/locale
There should be a line
LC_NUMERIC="en_US.UTF-8"
If some other code is given in apostrophes
then rewrite it to en_US.UTF-8

Dear Admin,
presently I use the p4vasp under Windows with the binary file p4v.exe. What could you advise me at this point?

Bandri