dosanalyze.pl: DOS9 error

Vasp transition state theory tools

Moderator: moderators

Post Reply
toni_salom
Posts: 4
Joined: Thu Nov 21, 2019 7:04 pm

dosanalyze.pl: DOS9 error

Post by toni_salom »

Hi,

I am trying to calculate de d-band center using dosanalyze script from a VASP calculation of Rh55 nanoparticle. When I don't specify the atom number (dosanalyze.pl e=-7,3 d) the script works well with a warning (WARNING: For DOS0, ALL bands are analyzed), but since all atoms have to be analyzed is fine.

The problem is when I want to calculate de d-band center of the Rh-d band of a Rh55 nanoparticle with a PPh3 adsorbed on its surface. I tried to do:

dosanalyze.pl e=-7,3 d 1-55 (that are only the Rh atoms)

and this error appears:

Energy 0 in file DOS9 does not match first file.

What can I do to fix this problem?

Thank You in advance.
graeme
Site Admin
Posts: 1948
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: dosanalyze.pl: DOS9 error

Post by graeme »

If you post the relevant files, I'll take a look.
toni_salom
Posts: 4
Joined: Thu Nov 21, 2019 7:04 pm

Re: dosanalyze.pl: DOS9 error

Post by toni_salom »

Here they are attached.

They are DOSCAR CONTCAR INCAR and OUTCAR

Thank You.
Attachments
OUTCAR.txt
(195.87 KiB) Downloaded 248 times
INCAR.txt
(527 Bytes) Downloaded 246 times
DOSCAR.txt
(3.08 MiB) Downloaded 264 times
CONTCAR.txt
(10.94 KiB) Downloaded 262 times
graeme
Site Admin
Posts: 1948
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: dosanalyze.pl: DOS9 error

Post by graeme »

First run the split_dos script. Then you can run:

dosanalyze.pl e=-7,3 d 1-55
Integrate from -7eV to 3eV.

Total States: 5856.9604286
Average Energy (band center): -1.76156640111474
Standard Deviation: 1.82571410786522
toni_salom
Posts: 4
Joined: Thu Nov 21, 2019 7:04 pm

Re: dosanalyze.pl: DOS9 error

Post by toni_salom »

I do it, but the error still appears.

This what I am doing:

[salom@maginet dos]$ splitdos
The OUTCAR exists, we use it to get the Fermi level,
the RWIGS tag and the number of spins.
Fermi level: -3.7544
Unpolarized calculation
LORBIT = 11
WARNING: not completely test for vasp.4.*
Use at your own risk. Please check results for consistency.
7 307
0 7 307
1 309 609
2 611 911
3 913 1213
4 1215 1515
5 1517 1817
6 1819 2119
7 2121 2421
8 2423 2723
9 2725 3025
10 3027 3327
11 3329 3629
12 3631 3931
13 3933 4233
14 4235 4535
15 4537 4837
16 4839 5139
17 5141 5441
18 5443 5743
19 5745 6045
20 6047 6347
21 6349 6649
22 6651 6951
23 6953 7253
24 7255 7555
25 7557 7857
26 7859 8159
27 8161 8461
28 8463 8763
29 8765 9065
30 9067 9367
31 9369 9669
32 9671 9971
33 9973 10273
34 10275 10575
35 10577 10877
36 10879 11179
37 11181 11481
38 11483 11783
39 11785 12085
40 12087 12387
41 12389 12689
42 12691 12991
43 12993 13293
44 13295 13595
45 13597 13897
46 13899 14199
47 14201 14501
48 14503 14803
49 14805 15105
50 15107 15407
51 15409 15709
52 15711 16011
53 16013 16313
54 16315 16615
55 16617 16917
56 16919 17219
57 17221 17521
58 17523 17823
59 17825 18125
60 18127 18427
61 18429 18729
62 18731 19031
63 19033 19333
64 19335 19635
65 19637 19937
66 19939 20239
67 20241 20541
68 20543 20843
69 20845 21145
70 21147 21447
71 21449 21749
72 21751 22051
73 22053 22353
74 22355 22655
75 22657 22957
76 22959 23259
77 23261 23561
78 23563 23863
79 23865 24165
80 24167 24467
81 24469 24769
82 24771 25071
83 25073 25373
84 25375 25675
85 25677 25977
86 25979 26279
87 26281 26581
88 26583 26883
89 26885 27185
[salom@maginet dos]$ ls
CHG DOS11 DOS17 DOS22 DOS28 DOS33 DOS39 DOS44 DOS5 DOS55 DOS60 D
CHGCAR DOS12 DOS18 DOS23 DOS29 DOS34 DOS4 DOS45 DOS50 DOS56 DOS61 D
CONTCAR DOS13 DOS19 DOS24 DOS3 DOS35 DOS40 DOS46 DOS51 DOS57 DOS62 D
DOS0 DOS14 DOS2 DOS25 DOS30 DOS36 DOS41 DOS47 DOS52 DOS58 DOS63 D
DOS1 DOS15 DOS20 DOS26 DOS31 DOS37 DOS42 DOS48 DOS53 DOS59 DOS64 D
DOS10 DOS16 DOS21 DOS27 DOS32 DOS38 DOS43 DOS49 DOS54 DOS6 DOS65 D
[salom@maginet dos]$ dosanalyze e=-7,3 d 1-55
Integrate from -7eV to 3eV.
Energy 0 in file DOS9 does not match first file.
graeme
Site Admin
Posts: 1948
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: dosanalyze.pl: DOS9 error

Post by graeme »

Did you download all the vtstscripts into a directory which is in your path?
toni_salom
Posts: 4
Joined: Thu Nov 21, 2019 7:04 pm

Re: dosanalyze.pl: DOS9 error

Post by toni_salom »

Yes.

Finally I fixed the problem. I think I had old versions of scripts. I have downloaded the newest version and now it is working.

Thank You so much for your help!
Post Reply