Using vasprun from the command line

After installation, the executable called vasprun will be automatically included to the path. This executable provides several convenient shortcut to various functions.

Overview

$ vasprun -h

Options:
-h, --help show this help message and exit
-i, --incar export incar file
-p poscar_file, --poscar=poscar_file
 export poscar file
-k, --kpoints kpoints file
-d dos_plot, --dosplot=dos_plot
 export dos plot, options: t, spd, a, a-Si, a-1
-b band_plot, --bandplot=band_plot
 export band plot, options: normal or projected
-v vasprun, --vasprun=vasprun
 path of vasprun.xml file, default: vasprun.xml
-f, --showforce
 show forces, default: no
-a, --allparameters
 show all parameters
-e, --eigenvalues
 show eigenvalues in valence/conduction band
-s smearing, --smear=smearing
 smearing parameter for dos plot, e.g., 0.1 A
-n figname, --figname=figname
 dos/band figure name, default: fig.png
-l lim, --lim=lim
 dos/band plot lim, default: -3, 3
-m max, --max=max
 band plot colorbar, default: 0.5

1, 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

  • -d the desired DOS to be plotted (t: total dos; spd: spd dos)
  • -l the range of x-axis, by default it is (-3, 3) relative to the Fermi level)
  • -s the smearing width (by default it is 0.1 A)
  • -n figure 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

_images/dos.png _images/dos-spin.png

3, Plot Band structure

  • -b type of band structure to show (normal: normal plot; projected: colored by projection)
  • -l the range of x-axis, by default it is (-3, 3) relative to the Fermi level)
  • -m band plot colorbar for the projected mode, default: 0.5
  • -n figure name

$ vasprun -v vasprun.xml-band -b normal -l -3,3 -m 0.4 -n band.png

_images/band.png _images/band-projected.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