Dosanalyze.pl script output question

[eduard]

Dear Graeme,

When one is using the dosanalyze.pl script, what is right way to call it in order to run over multiple atoms?

I noticed that if one uses something like:

dosanalyze.pl e=-10,0 p 3-4

one obtains an output which is completely different then if one runs:

dosanalyze.pl e=-10,0 p 3,4 (i.e. with comma between 3 and 4)

On a specific case: I used the vtstscripts-964 scripts after a VASP DOS calculation (using LORBIT=11). I run split_dos and then dosanalyze.pl. The following are the results I obtained:

(1) If I run the script for atom 3:

dosanalyze.pl e=-10,0 p 3

I obtain:

#################################
Integrate from -10eV to 0eV.

Total States: 319.64803676
Average Energy (band center): -5.56726181833926
Standard Deviation: 3.31226366780355
#################################

It looks good.

(2) If I run the script for atom 4:

dosanalyze.pl e=-10,0 p 4

I obtain:

#################################
Integrate from -10eV to 0eV.

Total States: 319.64814697
Average Energy (band center): -5.56726264401453
Standard Deviation: 3.31226339638815
#################################

It looks also good.

(3) If I run the script over both atoms 3 and 4, using:

dosanalyze.pl e=-10,0 p 3-4

I obtain:

#################################
Integrate from -10eV to 0eV.

Total States: 639.29618373
Average Energy (band center): -5.56726223117697
Standard Deviation: 3.31226353209585
#################################

If we compare this output with that for the cases (1) and (2) - in terms of total states and band center - this output looks good.

(4) If I run now the script also over both atoms 3 and 4, but using:

dosanalyze.pl e=-10,0 p 3,4 (i.e. with comma)

I obtain:

#################################
Integrate from -10eV to 0eV.

Total States: 2231.69516635
Average Energy (band center): -6.94029205505517
Standard Deviation: 3.02607550862248
#################################

This result cannot be correct. The number of states is too large, and there is no reason for the shift of the p-band center to -6.9 eV (comparing with the output from (1) and (2)).

Is it correct to say that if one has more atoms, then the only way to go over them is by using a syntax like "atom_x - atom_y". Using a syntax which includes a comma, i.e. "atom_x, atom_y" seems not to lead to a correct output. While this is ok for many cases, it can be a problem if one wants to look at atoms which are not consecutive, i.e. 1,2,3,5.

Please let me know if I am doing anything wrong, or this is the way the script works for multiple atoms.

Thank you very much for your time!

With best regards,
Eduard

[graeme]

I'm looking at the dosanalyze.pl code and I see that the #-# format is accepted as an input, but there is no support for the #, # format when specifying atoms. So I'm not sure what the script is doing when you specify p 3,4. If you post a .tar.gz file of your calculation, I will be able to reproduce your results and add this functionality, or at least print a graceful exit message or something - we can't have it giving incorrect results without reporting a problem.

Thank you for reporting this - I appreciate all feedback to help improve our scripts.

[eduard]

Dear Graeme,

Fully agree. It would be actually nice to have the #,# option, particularly for the systems for which one needs to look at a set of non-consecutive atoms.

I sent you the VASP relevant files via a wetransfer link (valid for 7 days).