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
VACF using p4vasp problem
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bandri
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- Location: Sniadeckich street 2, PL-75-453 Koszalin, Poland
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admin
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Re: VACF using p4vasp problem
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
2. Click MD/VAC
3. Read VAC
4. Show VAC or FFT
When nothing is displayed click once more FFT
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bandri
- Newbie
- Posts: 15
- Joined: Wed Oct 29, 2008 6:44 pm
- License Nr.: 933
- Location: Sniadeckich street 2, PL-75-453 Koszalin, Poland
Re: VACF using p4vasp problem
Dear Admin,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
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
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admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
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Re: VACF using p4vasp problem
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
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
-
bandri
- Newbie
- Posts: 15
- Joined: Wed Oct 29, 2008 6:44 pm
- License Nr.: 933
- Location: Sniadeckich street 2, PL-75-453 Koszalin, Poland
Re: VACF using p4vasp problem
Dear Admin,
presently I use the p4vasp under Windows with the binary file p4v.exe. What could you advise me at this point?
Bandri
presently I use the p4vasp under Windows with the binary file p4v.exe. What could you advise me at this point?
Bandri