vasprun is a python project used for quick analysis of VASP calculation solely from vasprun.xml. It has the following features:
- band gap calculation
- dos plot (total dos / orbital partial dos / atomic partial dos)
- band structure plot (with color map enhancement)
- incar/potcar/poscar generation
- force analysys
- Kohn-Sham orbital eigenvalue analysys
- Infrared intensity analysis
- dielectric constants
- elastic constants (to add)
Version info
The current version is 1.0.4 at GitHub.
Expect updates upon request by Qiang Zhu at University of Nevada Las Vegas.
Installation and Setup
This code is written based on Python 3. Python 2.x won’t be supported
Installation
To install it, one can simply type pip install vasprun-xml or make a copy of the source code, and then install it manually.
git clone https://github.com/qzhu2017/vasprun.git
cd vasprun
python setup.py install
This will install the module. The code can be used within Python via
import vasprun
print(vasprun.__version__)
A quick look up
vasprun must start with a vasprun.xml file followed by -v command. If you just load a file, it will attempt to parse the file and give you a summary of the calculation as follows.
$ vasprun -v vasprun.xml
formula : Sc4C4
efermi : 5.71888444
energy : -65.82108919
metal : True
gap : -0.4621
+----+--------------+----------+-----------+
| | functional | labels | valence |
|----+--------------+----------+-----------|
| 0 | PBE | Sc_sv | 11 |
| 1 | PBE | C | 4 |
+----+--------------+----------+-----------+
+----+----------------------+-------------------------+
| | lattice | stress |
|----+----------------------+-------------------------|
| 0 | [3.478641, 0.0, 0.0] | [-4.62998221, 0.0, 0.0] |
| 1 | [0.0, 4.682565, 0.0] | [0.0, 1.73781963, 0.0] |
| 2 | [0.0, 0.0, 6.176701] | [0.0, 0.0, 5.81088683] |
+----+----------------------+-------------------------+
Optionally, you can have a quick look at the other items such as
- force (
-f yes) - incar (
-i) - kpoints (
-k) - eigenvalues by band (
-e)
Below is an example output of forces
$ vasprun -v vasprun.xml -f yes
+----+--------------------------+---------------------------------+
| | atom | force |
|----+--------------------------+---------------------------------|
| 0 | [0.0, 0.5, 0.606519] | [0.0, 0.0, 0.02408274] |
| 1 | [0.0, 0.0, 0.958081] | [0.0, 0.0, 0.07723516] |
| 2 | [0.5, 0.5, 0.041919] | [0.0, 0.0, -0.07723516] |
| 3 | [0.5, 0.0, 0.393481] | [0.0, 0.0, -0.02408274] |
| 4 | [0.5, 0.83775, 0.744469] | [0.0, 0.0691885, -0.00447732] |
| 5 | [0.5, 0.16225, 0.744469] | [-0.0, -0.0691885, -0.00447732] |
| 6 | [0.0, 0.33775, 0.255531] | [0.0, 0.0691885, 0.00447732] |
| 7 | [0.0, 0.66225, 0.255531] | [0.0, -0.0691885, 0.00447732] |
+----+--------------------------+---------------------------------+
$ vasprun -v vasprun.xml -i
PREC = accurate
ALGO = Normal
ISPIN = 1
ICHARG = 11
NELM = 60
IBRION = -1
EDIFF = 0.0008
NSW = 0
ISIF = 3
ISYM = 0
ENCUT = 520.0
NBANDS = 96
LREAL = Auto
ISMEAR = 1
SIGMA = 0.001
LWAVE = True
LCHARG = False
LVHAR = False
LORBIT = 11
LELF = True
LAECHG = False
$ vasprun -v vasprun.xml -e
K-points band29 band30
0 [0.0625, 0.08333333, 0.125] 0.280116 0.805916
1 [0.1875, 0.08333333, 0.125] -0.129884 0.397816
2 [0.3125, 0.08333333, 0.125] -0.500984 0.053016
3 [0.4375, 0.08333333, 0.125] -0.824384 -0.154884
4 [0.0625, 0.25, 0.125] -0.039884 0.636616
5 [0.1875, 0.25, 0.125] -0.455184 0.752516
6 [0.3125, 0.25, 0.125] -0.968484 0.633316
7 [0.4375, 0.25, 0.125] -1.209584 0.479716
8 [0.0625, 0.41666667, 0.125] 0.033916 0.729716
9 [0.1875, 0.41666667, 0.125] -0.666684 1.317716
10 [0.3125, 0.41666667, 0.125] -1.092484 1.112816
11 [0.4375, 0.41666667, 0.125] -1.314384 1.003616
12 [0.0625, 0.08333333, 0.375] 0.064116 0.291916
13 [0.1875, 0.08333333, 0.375] -0.061484 0.089116
14 [0.3125, 0.08333333, 0.375] -0.503184 -0.094584
15 [0.4375, 0.08333333, 0.375] -0.787284 -0.181984
16 [0.0625, 0.25, 0.375] 0.156316 0.468016
17 [0.1875, 0.25, 0.375] -0.367884 0.509416
18 [0.3125, 0.25, 0.375] -0.545584 0.255816
19 [0.4375, 0.25, 0.375] -0.846084 0.169116
20 [0.0625, 0.41666667, 0.375] 0.061516 0.902016
21 [0.1875, 0.41666667, 0.375] -0.499984 1.060316
22 [0.3125, 0.41666667, 0.375] -0.736784 0.704616
23 [0.4375, 0.41666667, 0.375] -0.883584 0.560916
Eigenvalue at CBM: -0.1820
Eigenvalue at VBM: 0.2801
minimum gap at : [0.1875, 0.08333333, 0.375]
CB: 0.0891
VB: -0.0615
diff: 0.1506
2, Plot DOS
A number of ways of plotting dos are also supported, some basic options are related to the plot
-dthe desired DOS to be plotted (t: total dos;spd: spd dos)-lthe range of x-axis, by default it is (-3, 3) relative to the Fermi level)-sthe smearing width (by default it is 0.1 A)-nfigure name
If spin is included in vasprun.xml, the plot will show both up and down spin states separately.
$ vasprun -v vasprun.xml -d t+spd -s 0.15 -n dos-spd.png
3, Plot Band structure
-btype of band structure to show (normal: normal plot;projected: colored by projection)-lthe range of x-axis, by default it is (-3, 3) relative to the Fermi level)-mband plot colorbar for the projected mode, default: 0.5-nfigure name
$ vasprun -v vasprun.xml-band -b normal -l -3,3 -m 0.4 -n band.png
4, IR intensity analysis
Suppose the calculation ased to calculate the dynamical matrix with some keywords specified in the incar
IBRION = 8
LPEAD = True
LEPSILON = True
LMAXTAU = 0
vasprun can also analyze each eigen mode and compute the IR intensity.
$ vasprun -v vasprun-2.xml --dyn
Freq(cm-1) IR Intensity E_xx E_yy E_zz
766.177 0.000 0.000 0.000 0.000
499.368 0.000 0.000 0.000 0.000
498.560 0.000 0.000 0.000 0.000
471.772 26.581 0.000 0.567 1.432
471.525 26.974 2.030 0.000 0.000
469.436 26.662 0.000 1.449 0.573
358.279 0.000 0.000 0.000 0.000
357.640 0.000 0.000 0.000 0.000
357.198 0.000 0.000 0.000 0.000
291.977 0.291 0.000 0.000 0.022
291.951 0.273 0.021 0.000 0.000
291.753 0.000 0.000 0.000 0.000
196.964 0.036 0.008 0.000 0.000
195.731 0.096 0.000 0.025 0.000
194.879 0.217 0.059 0.000 0.000
183.073 87.765 0.000 10.144 13.365
182.688 87.888 0.000 13.378 10.258
182.000 86.936 23.395 0.000 0.000
101.136 16.402 0.000 2.622 29.794
100.029 17.000 33.783 0.000 0.000
99.648 16.597 0.000 30.939 2.669
98.087 0.000 0.000 0.000 0.000
97.652 0.000 0.000 0.000 0.000
97.350 0.000 0.000 0.000 0.000
36.874 0.000 0.000 0.000 0.000
32.907 0.000 0.000 0.000 0.000
20.579 0.000 0.000 0.000 0.000
0.326 21.804 0.000 0.000 0.000
0.445 21.903 0.000 0.000 0.000
1.467 21.685 0.000 0.000 0.000
Total 59.296 -0.000 0.000
Total -0.000 59.123 0.168
Total 0.000 0.168 58.114
-1.4492664013321388e-11
DFPT 59.464 0.000 -0.000
DFPT 0.000 59.394 0.239
DFPT -0.000 0.239 58.647
Reference: https://vasprun-xml.readthedocs.io/en/latest/
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences. 
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