some quetion about dosplot.pl and doslplot.pl

Vasp transition state theory tools

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intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

some quetion about dosplot.pl and doslplot.pl

Post by intro987 »

I calculate the density of state by using LORBIT=11, and split the DOSCAR. But I have some problems with two script for plot.

For example, there are 40 atoms in my system, and I want to plot the DOS of 40th atom.

dosplot.pl The usage is dosplot.pl <DOS0 from split_dos>, does this mean it can only plot DOS0 file or it can change to other DOSN file, is it right by using dosplot.pl DOS40? And it will produce dosplot.eps file, and it is quite different from dosplot.eps file that is generrate by dosplot.pl DOS0.

doslplot.pl The description on the website means it can plot DOS for selected atoms and all the system in two lines with different color, and the usage is doslplot.pl <s,p,d,a=(all)> <atom num(s)>, but I typed dosplt.pl a 40, then press enter, there is no output file, and there is no error message.
[root@localhost test]# ls
doslplot.pl OUTCAR tmp.dat DOS40 DOSCAR dosplot.pl POSCAR tmp.dat2
[root@localhost test]# ./doslplot.pl a 40
[root@localhost test]# ls
doslplot.pl OUTCAR tmp.dat DOS40 DOSCAR dosplot.pl POSCAR tmp.dat2
[root@localhost test]#

PS: other DOSN(1~39) file names are deleted for the convenient, and these lines are all displayed information.
intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

Re: some quetion about dosplot.pl and doslplot.pl

Post by intro987 »

there is another question, can dosplot.pl define the range of X-axis? that is, the energy range is -60eV ~ 20eV, and I only want plot -10eV ~ 10 eV, is it possible? And how can I do to achieve this.
Thank you!
graeme
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Re: some quetion about dosplot.pl and doslplot.pl

Post by graeme »

For your first question, make sure that you have downloaded all of the vtstscripts into a directory that is in your path. Then, use the split_dos script to first split the DOSCAR file into the atomic components and then run the doslplot.pl command.

For the second, there is no range input for the doslplot.pl command, but you can certainly modify the DOSNN file or modify the gnuplot commands that you can find inside the doslplot.pl script. If you comment line 260: system("rm $gnufile"); , you will see the gnuplot script that we are using.
intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

Re: some quetion about dosplot.pl and doslplot.pl

Post by intro987 »

thanks for the response!
The doslplot.pl is ok, in the descirption, the usage is doslplot.pl <s,p,d,a=(all)> <atom num(s), and for <s,p,d,a=(all)>, I first type 'a' which I think it means all, the ldosplot.eps can not be generated, if I type all, it works.

I still want to ask the use of dosplot.pl. The usage is dosplot.pl <DOS0 from split_dos>, does this mean it can only plot DOS0 file or it can change to other DOSN file, is it right by using dosplot.pl DOS40? I use dosplot.pl DOS0 and dosplot.pl DOS40, two generated dosplot.eps are quite different.
graeme
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Re: some quetion about dosplot.pl and doslplot.pl

Post by graeme »

The dosplot.pl script is only intended to plot the total DOS, which is contained in DOS0.

I would still like to get to the bottom of the doslplot.pl problem. If you can post a .tar.gz file of the directory with your DOSCAR file, and the specific command that you ran, I would like to try to reproduce the problem.
intro987
Posts: 11
Joined: Mon May 31, 2010 7:43 am

Re: some quetion about dosplot.pl and doslplot.pl

Post by intro987 »

I think I find the problem why [doslplot.pl a 40] does not work. In our linux system, the path for scripts is [export PATH=/home/software/vtstscripts:$PATH], and I also downloads the vtstscripts.tgz from the website which contain a folder named as vtstscripts-916, and I think it may be the latest version. The pathway for the latter one is /home/ldc/vtstscripts-916, and in the following *=/home/ldc.
So if I split DOSCAR by */vtstscripts-916/split_dos, the [doslplot.pl a 40] do not work, no matter */vtstscripts-916/doslplot a 40 or directly doslplot.pl a 40. But if I split DOSCAR by is the command split_dos directly, the [doslplot.pl a 40] works, and both command of */vtstscripts-916/doslplot a 40 or directly doslplot.pl a 40. are OK.
Here I paste the displayed information after running of split_dos, and the only difference of two split_dos is line 5, the above is [*/vtstscripts-916/split_dos] and the under is directly use the command split_dos.

The OUTCAR exists, we use it to get the Fermi level,
the RWIGS tag and the number of spins.
Fermi level: -0.9961
Unpolarized calculation
LORBIT = 11
WARNING: not completely test for vasp.4.*
Use at your own risk. Please check results for consistency.


The OUTCAR exists, we use it to get the Fermi level,
the RWIGS tag and the number of spins.
Fermi level: -0.9961
Unpolarized calculation
LORBIT > 10
WARNING: not completely test for vasp.4.*
Use at your own risk. Please check results for consistency.
graeme
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Re: some quetion about dosplot.pl and doslplot.pl

Post by graeme »

You must download the vtstscripts into a directory that is in your path. The scripts work together and need to be able to call one another.
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