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<div class="section" id="tutorials">
<h1>Tutorials<a class="headerlink" href="#tutorials" title="Permalink to this heading">¶</a></h1>
<div class="admonition caution">
<p class="admonition-title">Caution</p>
<p><strong>Disclaimer</strong>: The following tutorials are meant to provide some guides for the users of VASPKIT to facilitate a complete employment of the available features. The content is NOT guaranteed to be scientifically accurate and certified/peer-reviewed and the researchers should use the suggestions at their own responsibility.</p>
</div>
<div class="section" id="quick-start">
<h2>Quick Start<a class="headerlink" href="#quick-start" title="Permalink to this heading">¶</a></h2>
<div class="section" id="ways-to-run-vaspkit">
<h3>Ways to Run vaspkit<a class="headerlink" href="#ways-to-run-vaspkit" title="Permalink to this heading">¶</a></h3>
<p>There are at lease five ways to run vaspkit under either the interactive user interface or command line mode. We take the generation of KPOINTS (task 102) as an example to illustrate the useage of vaspkit.</p>
<ol class="arabic simple">
<li><p>Just type <code class="docutils literal notranslate"><span class="pre">vaspkit</span></code> in the terminal to launch the interactive user interface mode;</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">vaspkit</span> <span class="pre">-task</span> <span class="pre">102</span> <span class="pre">-kpr</span> <span class="pre">0.04</span></code> to generate KPOINTS file with a reciprocal space resolution of <span class="math notranslate nohighlight">\(2\pi \times 0.04\)</span> <span class="math notranslate nohighlight">\(Å^{-1}\)</span>. More details can be get by run <code class="docutils literal notranslate"><span class="pre">vaspkit</span> <span class="pre">-help</span></code>. <strong>Note that part of the functions have not been implemented yet!</strong>;</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">echo</span> <span class="pre">-e</span> <span class="pre">"102\n2\n0.04\n"|</span> <span class="pre">vaspkit</span></code>;</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">(echo</span> <span class="pre">102;</span> <span class="pre">echo</span> <span class="pre">2;</span> <span class="pre">echo</span> <span class="pre">0.04)|vaspkit</span></code>;</p></li>
<li><p>vi cmd.in (any file name if you want) including the following content:</p></li>
</ol>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>102
2
0.04
</pre></div>
</div>
<p>and then run <code class="docutils literal notranslate"><span class="pre">vaspkit</span> <span class="pre"><cmd.in</span></code>.</p>
</div>
<div class="section" id="run-vaspkit-in-batch-mode">
<h3>Run vaspkit in Batch Mode<a class="headerlink" href="#run-vaspkit-in-batch-mode" title="Permalink to this heading">¶</a></h3>
<p>if one wants to run vaspkit in batch mode, for example, to generate KPOINTS file in several sub-olders:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>for i in `ls`
do echo ${i}
cd ${i}
vaspkit -task 102 -file POSCAR -kpr 0.04
cd ..
done
</pre></div>
</div>
<p>Or use <code class="docutils literal notranslate"><span class="pre">echo</span> <span class="pre">-e</span></code> command to input for VASPKIT:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>echo -e "102\n2\n0.04" | vaspkit
</pre></div>
</div>
<p>means input <code class="docutils literal notranslate"><span class="pre">102</span></code>, <code class="docutils literal notranslate"><span class="pre">2</span></code>, <code class="docutils literal notranslate"><span class="pre">0.04</span></code> in turn in VASPKIT.</p>
<p>if one wants to extract the specified physical quantity, for example, to read band gap in several sub-olders:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>for i in `ls`
do echo ${i}
cd ${i}
echo -e "911\n" | vaspkit | sed -n '40p' | awk '{print $4}'
cd ..
done
</pre></div>
</div>
</div>
</div>
<div class="section" id="generate-input-files">
<h2>Generate Input Files<a class="headerlink" href="#generate-input-files" title="Permalink to this heading">¶</a></h2>
<p>In order to perform a VASP calculation, usually one needs 4 files, INCAR,
POSCAR, POTCAR and KPOINTS.</p>
<ol class="arabic simple">
<li><p>INCAR contains all keywords and tells VASP what to calculate;</p></li>
<li><p>POSCAR contains lattice parameters, atomic coordinates information,
and atomic velocity information (for MD);</p></li>
<li><p>POTCAR is a pseudo potential file, which is USPP or PAW type;</p></li>
<li><p>KPOINTS, which can be included in INCAR, but not recommended for
omitting. It contains K-points information in the reciprocal space at
which the wave function integrates to obtain the charge density.</p></li>
</ol>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>101) Customize INCAR File
102) Generate KPOINTS File for SCF Calculation
103) Generate POTCAR File with Default Setting
104) Generate POTCAR File with User Specified Potential
105) Generate POSCAR File from cif (no fractional occupations)
106) Generate POSCAR File from Material Studio xsd (retain fixes)
107) Reformat POSCAR File in Specified Order of Elements
108) Successive Procedure to Generate VASP Files and Check
109) Check All VASP Files
</pre></div>
</div>
<div class="section" id="generate-incar">
<h3>Generate INCAR<a class="headerlink" href="#generate-incar" title="Permalink to this heading">¶</a></h3>
<p>Run VASPKIT in the directory containing POSCAR. Enter <code class="docutils literal notranslate"><span class="pre">1</span></code> to select
the function VASP Input Files Generator, and then enter <code class="docutils literal notranslate"><span class="pre">101</span></code>to
select customize INCAR File, you will get the following display
information:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>101
+-------------------------- Warm Tips --------------------------+
You MUST Know What You Are Doing
Some Parameters in INCAR File Neet To Be Set/Adjusted Manually
+---------------------------------------------------------------+
======================== INCAR Options ==========================
ST) Static-Calculation SR) Standard Relaxation
MG) Magnetic Properties SO) Spin-Orbit Coupling
D3) DFT-D3 no-damping Correction H6) HSE06 Calculation
PU) DFT+U Calculation MD) Molecular Dynamics
GW) GW0 Calculation BS) BSE Calculation
DC) Elastic Constant EL) ELF Calculation
BD) Bader Charge Analysis OP) Optical Properties
EC) Static Dielectric Constant PC) Decomposed Charge Density
FD) Phonon-Finite-Displacement DT) Phonon-DFPT
NE) Nudged Elastic Band (NEB) DM) The Dimer Method
FQ) Frequence Calculations LR) Lattice Relaxation
0) Quit
9) Back
------------>>
Input Key-Parameters (STH6D3 means HSE06-D3 Static-Calcualtion)
</pre></div>
</div>
<p>Enter the words for specific task. The generated INCAR file will contain
corresponding keywords that are required for this task.</p>
<p>For example, to do a single-point calculation (<code class="docutils literal notranslate"><span class="pre">ST</span></code>) with hybrid
functional HSE06 (<code class="docutils literal notranslate"><span class="pre">H6</span></code>) and DFT-D3 (<code class="docutils literal notranslate"><span class="pre">D3</span></code>) vdW correction, enter
<code class="docutils literal notranslate"><span class="pre">STH6D3</span></code>.</p>
<p>If enter <code class="docutils literal notranslate"><span class="pre">LR</span></code>, one will get a INCAR for lattice relaxation task with
detail comments:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
# ISPIN = 2 (Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
# ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid; helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic+Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE. (Real space distribution; supercells)
# NPAR = 4 (Max is no. nodes; don't set for hybrids)
# NWRITE = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGX = 500 (FFT grid mesh density for nice charge/potential plots)
# NGY = 500 (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)
Lattice Relaxation
NSW = 300 (number of ionic steps)
ISMEAR = 0 (gaussian smearing method )
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF = 3 (optimize atomic coordinates and lattice parameters)
EDIFFG = -1.5E-02 (Ionic convergence; eV/AA)
PREC = Accurate (Precision level)
</pre></div>
</div>
<p>If one want a cleaner INCAR without comments, set the <code class="docutils literal notranslate"><span class="pre">~/.vaspkit</span></code>
file with:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>MINI_INCAR .TRUE.
</pre></div>
</div>
<p>The automatic generated INCAR for lattice relaxation task will be:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>Global Parameters
ISTART = 1
LREAL = Auto
PREC = Normal
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID= .TRUE.
Lattice Relaxation
NSW = 300
ISMEAR = 0
SIGMA = 0.05
IBRION = 2
ISIF = 3
EDIFFG = -1.5E-02
PREC = Accurate
</pre></div>
</div>
<p>Users can also modify some parameters as they want from these INCAR
file.</p>
<p>If there is already an INCAR file, the original INCAR will be
overwritten as default. Edit the <code class="docutils literal notranslate"><span class="pre">~/.vaspkit</span></code> to change the INCAR
output settings. Simply change the <code class="docutils literal notranslate"><span class="pre">SET_INCAR_WRITE_MODE</span></code> line.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>SET_INCAR_WRITE_MODE OVERRIDE # OVERRIDE, APPEND,BACK-UP-OLD,BACK-UP-NEW;
</pre></div>
</div>
<table class="docutils align-default">
<colgroup>
<col style="width: 19%" />
<col style="width: 81%" />
</colgroup>
<thead>
<tr class="row-odd"><th class="head"><p>OVERRIDE</p></th>
<th class="head"><p>New content added to the tail of original INCAR</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>APPEND</p></td>
<td><p>New content added to the tail of old INCAR</p></td>
</tr>
<tr class="row-odd"><td><p>BACK-UP-OLD</p></td>
<td><p>back up the new INCAR</p></td>
</tr>
<tr class="row-even"><td><p>BACK-UP-NEW</p></td>
<td><p>the new INCAR to INCAR.new</p></td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="generate-kpoints">
<h3>Generate KPOINTS<a class="headerlink" href="#generate-kpoints" title="Permalink to this heading">¶</a></h3>
<p>For self-consistent calculation, users need to prepare a KPOINTS file to
specify density of K-points and the method for automatic k-mesh
generation.</p>
<p>VASPKIT can generate KPOINTS file automatically with pre-exist POSCAR
file. Run VASPKIT option <code class="docutils literal notranslate"><span class="pre">1)</span> <span class="pre">VASP</span> <span class="pre">Input</span> <span class="pre">Files</span> <span class="pre">Generator</span></code>, then enter
option <code class="docutils literal notranslate"><span class="pre">102</span></code> to generate KPOINTS file for SCF calculation. Then input
the K-mesh scheme according to the following display information:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>102
======================= K-Mesh Scheme ==========================
1) Monkhorst-Pack Scheme
2) Gamma Scheme
0) Quit
9) Back
------------->>
</pre></div>
</div>
<p>Enter <code class="docutils literal notranslate"><span class="pre">1</span></code> to select the original Monkhorst-Pack scheme,</p>
<p>Enter <code class="docutils literal notranslate"><span class="pre">2</span></code> to select the Gamma centered Monkhorst-Pack scheme.</p>
<p>Then, VASPKIT will ask us to input KPT-Resolved Value between K-points
in reciprocal cell in units of <span class="math notranslate nohighlight">\(2\pi \times 0.04 Å^{-1}\)</span>.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>2
-->> (01) Reading Structural Parameters from POSCAR File...
+-------------------------- Warm Tips --------------------------+
* Accuracy Levels: Gamma-Only: 0;
Low: 0.06~0.04;
Medium: 0.04~0.03;
Fine: 0.02-0.01.
* 0.03-0.04 is Generally Precise Enough!
+---------------------------------------------------------------+
Input KPT-Resolved Value (e.g., 0.04, in unit of 2*PI/Angstrom):
------------>>
</pre></div>
</div>
<p>Number of K-points increases when the KPT-resolved value (kpr) decreases.
Number of K-points decreases when the kpr value increase. For
each direction, the number is determined by</p>
<div class="math notranslate nohighlight">
\[N=\max \left(1,\left|\vec{b}_{i}\right| / \mathrm{kpr}\right)\]</div>
<p>where <span class="math notranslate nohighlight">\(\vec{b}_{i}\)</span> are the reciprocal lattice vectors. These
values are rounded to the next integer greater than or equal to <strong>N</strong>.
The recommend value ~0.04 (<span class="math notranslate nohighlight">\(2\pi \times 0.04 Å^{-1}\)</span>) is enough for most
system. This parameter is similar as the parameter KSPACING in INCAR.
But the unit is different. Unit of KSPACING is <span class="math notranslate nohighlight">\(Å^{-1}\)</span>, and the unit of
VASPKIT is <span class="math notranslate nohighlight">\(2\pi \times 0.04 Å^{-1}\)</span>.</p>
<p>The first line of output KPOINTS file show the users’ defined
KPT-Resolved Value.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>K-Mesh Generated with KP-Resolved Value (...): 0.020
0
Gamma
14 14 14
0.0 0.0 0.0
</pre></div>
</div>
</div>
<div class="section" id="generate-potcar">
<h3>Generate POTCAR<a class="headerlink" href="#generate-potcar" title="Permalink to this heading">¶</a></h3>
<p>When generating KPOINTS, POTCAR will also be generate automatically. Or
run VASPKIT <code class="docutils literal notranslate"><span class="pre">103</span></code> to generate POTCAR.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>103
-->> (01) Reading Structural Parameters from POSCAR File...
-->> (02) Written POTCAR File with the Standard Potential!
</pre></div>
</div>
<p>It reads the elements information from POSCAR and combines the
corresponding POTCAR from the pseudo potential folders that you set in
<code class="docutils literal notranslate"><span class="pre">~/.vaspkit</span></code>.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>GGA_PATH '~/POTCAR/GGA' # Path of GGA potential.
PBE_PATH '~/POTCAR/PBE' # Path of PBE potential.
LDA_PATH '~/POTCAR/LDA' # Path of LDA potential.
POTCAR_TYPE PBE # PBE, GGA or LDA;
RECOMMENDED_POTCAR .TRUE. # .TRUE. or .FALSE.;
</pre></div>
</div>
<p>Set <code class="docutils literal notranslate"><span class="pre">POTCAR_TYPE</span></code> to <code class="docutils literal notranslate"><span class="pre">PBE</span></code>, <code class="docutils literal notranslate"><span class="pre">GGA</span></code>, or<code class="docutils literal notranslate"><span class="pre">LDA</span></code> as you want. The
<code class="docutils literal notranslate"><span class="pre">RECOMMENDED_POTCAR</span></code> tag control whether to use recommended potentials
from VASP manual (Page. 195, 2018.10.29,
<a class="reference external" href="http://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html">http://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html</a>).
If <code class="docutils literal notranslate"><span class="pre">RECOMMENDED_POTCAR</span></code> is <code class="docutils literal notranslate"><span class="pre">.FALSE.</span></code>, POTCAR with no extensions will
be used. If <code class="docutils literal notranslate"><span class="pre">RECOMMENDED_POTCAR</span></code> is <code class="docutils literal notranslate"><span class="pre">.TRUE.</span></code>, official recommended
POTCAR will be used.</p>
<p>POTCAR types:</p>
<ol class="arabic simple">
<li><p>No extensions “_”</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">_d</span></code>. An extension d, treat the <em>d</em> semi core states as valence
state.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">_pv</span></code> or <code class="docutils literal notranslate"><span class="pre">_sv</span></code>. The extensions <code class="docutils literal notranslate"><span class="pre">_pv</span></code> and <code class="docutils literal notranslate"><span class="pre">_sv</span></code> imply that the
<em>p</em> and <em>s</em> semi-core states are treated as valence states.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">_h</span></code> and <code class="docutils literal notranslate"><span class="pre">_s</span></code>. An extension <code class="docutils literal notranslate"><span class="pre">_h</span></code> or<code class="docutils literal notranslate"><span class="pre">_s</span></code> implies that the
potential is harder or softer than the standard potential and hence
requires a higher or lower energy cutoff.</p></li>
<li><p>Pseudo hydrogen. ex: <code class="docutils literal notranslate"><span class="pre">H.5</span></code></p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">_GW</span></code>. Used for GW calculation.</p></li>
</ol>
<p>If one want to generate POTCAR for GW calculation, Set the <code class="docutils literal notranslate"><span class="pre">GW_POTCAR</span></code>
to .TRUE. in <code class="docutils literal notranslate"><span class="pre">~/.vaspkit</span></code>.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>GW_POTCAR .TRUE. # .TRUE. or .FALSE.;
</pre></div>
</div>
<p>VASPKIT also provide <code class="docutils literal notranslate"><span class="pre">104</span></code> option to generate POTCAR manually by
selecting the type of potential for each element.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>104
-->> (1) Reading Structural Parameters from POSCAR File...
Auto detected POTCAR_TYPE is O, please type the one you want!
O_h
Auto detected POTCAR_TYPE is Ti, please type the one you want!
Ti_sv
-->> (2) Written POTCAR File with user specified Potential!
</pre></div>
</div>
<p>In this example, enter the customized type of potentials O and Ti.
<code class="docutils literal notranslate"><span class="pre">Ti_sv</span></code> was chosen for Ti and <code class="docutils literal notranslate"><span class="pre">O_h</span></code> was chosen for O. If there is no
user defined potential type in the list of potentials, VASPKIT will ask
user re-enter.</p>
</div>
<div class="section" id="generate-poscar">
<h3>Generate POSCAR<a class="headerlink" href="#generate-poscar" title="Permalink to this heading">¶</a></h3>
<p>VASPKIT can transform .cif and .xsd (Materials Studio format) files to
POSCAR format by option <code class="docutils literal notranslate"><span class="pre">105</span></code> and <code class="docutils literal notranslate"><span class="pre">106</span></code>.</p>
<p><code class="docutils literal notranslate"><span class="pre">105</span></code> will call <code class="docutils literal notranslate"><span class="pre">/vaspkit.1.00/utilities/cif2pos.py</span></code> script.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>105
Please type in the filename of cif->
al2o3.cif
Pleas input the order of element, `ENTER` for default!
Example: 'Al O' in this CIF
-->> (01) POSCAR has been generated...
</pre></div>
</div>
<p><code class="docutils literal notranslate"><span class="pre">106</span></code> will call <code class="docutils literal notranslate"><span class="pre">/vaspkit.1.00/utilities/xsd2pos.py</span></code> script
automatically. Note that the atom fix information in .xsd file is kept
when transform.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>106
Build->Symmetry->Make P1,then select atoms to be fixed, Modify->Constraints->fi
x fractional position->
Please type in the filename of xsd->
CONTCAR-n2-3.xsd
-->> (01) POSCAR has been generated...
</pre></div>
</div>
<p><code class="docutils literal notranslate"><span class="pre">107</span></code> can reorder the elements in POSCAR file.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>107
-->> (01) Reading Structural Parameters from POSCAR File...
Please Type the New Order of Elements to Sort.
(Tip: The Initial Order of Elements in POSCAR File is: Al O)
------------->>
O Al
-->> (02) Written POSCAR_REV File!
</pre></div>
</div>
</div>
<div class="section" id="input-file-self-check">
<h3>Input File Self Check<a class="headerlink" href="#input-file-self-check" title="Permalink to this heading">¶</a></h3>
<p>VASPKIT can do format correction and pseudo potential check by option
<code class="docutils literal notranslate"><span class="pre">109</span></code>. VASPKIT will automatically correct the INCAR and POSCAR formats
and check if the POTCAR and POSCAR are consistent.</p>
</div>
</div>
<div class="section" id="band-structure">
<h2>Band Structure<a class="headerlink" href="#band-structure" title="Permalink to this heading">¶</a></h2>
<p>VASPKIT is very powerful at pre- and post- process VASP band structure
calculation.</p>
<div class="section" id="pre-process-band-structure-pure-functional">
<h3>Pre-process Band Structure (pure functional)<a class="headerlink" href="#pre-process-band-structure-pure-functional" title="Permalink to this heading">¶</a></h3>
<p>To do band structure calculation, one need to prepare a primitive cell
and corresponding K points path (K-path) alone Irreducible Brillouin
Zone. Irreducible Brillouin Zone is the first Brillouin zone reduced by
all of the symmetries in the points group of the lattice (point group of
the crystal). Recognize and select high symmetry points, and link them
along edges of Irreducible Brillouin Zone.</p>
<p>For example, conventional FCC metal cell, Irreducible Brillouin Zone,
and high symmetry points:</p>
<a class="reference internal image-reference" href="_images/kpath_3d_1.png"><img alt="_images/kpath_3d_1.png" class="align-center" src="_images/kpath_3d_1.png" style="width: 468.0px; height: 330.0px;" /></a>
<p>Conventional BCC metal cell, Irreducible Brillouin Zone, and high
symmetry points:</p>
<a class="reference internal image-reference" href="_images/kpath_3d_2.png"><img alt="_images/kpath_3d_2.png" class="align-center" src="_images/kpath_3d_2.png" style="width: 495.59999999999997px; height: 333.0px;" /></a>
<p>K-path is not unique. Usually, It is unnecessary to select all lines
between all the high symmetry points. Representative and important line
are selected and written as line-mode in KPOINTS file. For large-scale
and high-throughout calculation, there should be a rule to define the
path from structural information. pymatgen and seeK-path provide some
solutions but only can be used for 3D system. VASPKIT provide a tool to
generate K-path for 1D (task <code class="docutils literal notranslate"><span class="pre">301</span></code>), 2D (task <code class="docutils literal notranslate"><span class="pre">302</span></code>), and 3D (task <code class="docutils literal notranslate"><span class="pre">303</span></code>) materials based on a systematic rule:</p>
<p>Here are Brillouin zones for 2D materials (<a class="reference external" href="https://arxiv.org/abs/1806.04285">V. Wang, Y.-Y. Liang, Y. Kawazeo, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.</a>)</p>
<a class="reference internal image-reference" href="_images/kpath_2d.png"><img alt="_images/kpath_2d.png" class="align-center" src="_images/kpath_2d.png" style="width: 748.2px; height: 323.20000000000005px;" /></a>
<p>Other ways to get K-path automatically by using pymatgen（<a class="reference external" href="https://pymatgen.org/">https://pymatgen.org/</a>）Computational Materials Science 49
(2010) 299–312.
seek-path（<a class="reference external" href="https://www.materialscloud.org/work/tools/seekpath">https://www.materialscloud.org/work/tools/seekpath</a>）Computational
Materials Science 128 (2017) 140–184.</p>
<p>For the suggested k-paths of bulk materials, VASPKIT uses the same algorithm as seek-path website (<a class="reference external" href="http://dx.doi.org/10.1016/j.commatsci.2016.10.015">Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure
diagram paths based on crystallography, Comp. Mat. Sci. 128, 140 (2017).</a>
).</p>
<div class="section" id="example-single-layer-mos2">
<h4>Example: Single-layer MoS2<a class="headerlink" href="#example-single-layer-mos2" title="Permalink to this heading">¶</a></h4>
<p>Band structure of single-layer MoS2 without spin polarization without
spin-orbital coupling.</p>
<ol class="arabic simple">
<li><p>Prepare MoS2 POSCAR.</p></li>
</ol>
<p>Because the K-path that generated by VASPKIT is based on standardized
primitive cell, so please first standardize the POSCAR. For 2D material:
Keep the center of z coordinates of 2D material at |<strong>c</strong>|/2.
(i.e. fractional coordinate z = 0.5 ). This could be accomplished by
VASPKIT <code class="docutils literal notranslate"><span class="pre">921</span></code> or <code class="docutils literal notranslate"><span class="pre">923</span></code>. VASPKIT <code class="docutils literal notranslate"><span class="pre">923</span></code> standardizes 2D crystal
cell，(i) put the vacuum layer at z direction，(ii) put the 2D material
to the center of z coordination：</p>
<p>For 3D material, use VASPKIT <code class="docutils literal notranslate"><span class="pre">602</span></code> to generate a standardized
primitive cell, <code class="docutils literal notranslate"><span class="pre">PRIMCELL.vasp</span></code>, and replace the original POSCAR.</p>
<p>Here the standardized POSCAR of MoS2 :</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>MoS2
1.0
3.1659998894 0.0000000000 0.0000000000
-1.5829999447 2.7418363326 0.0000000000
0.0000000000 0.0000000000 18.4099998474
S Mo
2 1
Direct
0.000000000 0.000000000 0.413899988
0.000000000 0.000000000 0.586099982
0.666666687 0.333333343 0.500000000
</pre></div>
</div>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>92
+-------------------------- Warm Tips --------------------------+
Please Use These Features with CAUTION!
+---------------------------------------------------------------+
===================== 2D Materials Toolkit ======================
921) Center Aomic-Layer along z direction
922) Resize Vacuum Thickness
923) Standardize 2D Crystal Cell
926) Elastic Constants for 2D Materials
927) Valence and Conduction Band Edges Referenced to Vacuum Level
929) Summary for Relaxed 2D Structure
0) Quit
9) Back
------------>>
923
-->> (1) Reading Structural Parameters from POSCAR File...
-->> (2) Written POSCAR_NEW File!
</pre></div>
</div>
<p>Do geometry optimization, and then do a single-point
self-consistent calculation to get the CHGCAR.</p>
<p>In a new folder run VASPKIT <code class="docutils literal notranslate"><span class="pre">302</span></code>, get 2D K-path files: (Note:
please check the Space Group)</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>302
+-------------------------- Warm Tips --------------------------+
See An Example in vaspkit/examples/seek_kpath/graphene_2D.
This feature is still experimental & check the PRIMCELL.vasp file.
+---------------------------------------------------------------+
-->> (1) Reading Structural Parameters from POSCAR File...
+-------------------------- Summary ----------------------------+
The vacuum slab is supposed to be along c axis
Prototype: AB2
Total Atoms in Input Cell: 3
Lattice Constants in Input Cell: 3.166 3.166 18.410
Lattice Angles in Input Cell: 90.000 90.000 120.000
Total Atoms in Primitive Cell: 3
Lattice Constants in Primitive Cell: 3.166 3.166 18.410
Lattice Angles in Primitive Cell: 90.000 90.000 120.000
2D Bravais Lattice: Hexagonal
Space Group: 187
Point Group: 26 [ D3h ]
International: P-6m2
Symmetry Operations: 12
Suggested K-Path: (shown in the next line)
[ GAMMA-M-K-GAMMA ]
+---------------------------------------------------------------+
-->> (2) Written PRIMCELL.vasp file.
-->> (3) Written KPATH.in File for Band-Structure Calculation.
-->> (4) Written HIGH_SYMMETRY_POINTS File for Reference.
</pre></div>
</div>
<p><code class="docutils literal notranslate"><span class="pre">KPATH.in</span></code> file include line-mode K-path. Copy it to KPOINTS is OK.
<code class="docutils literal notranslate"><span class="pre">cp</span> <span class="pre">KPATH.in</span> <span class="pre">KPOINTS</span></code> . The default intersections is 20.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>K-Path Generated by VASPKIT
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.0000000000 M
0.5000000000 0.0000000000 0.0000000000 M
0.3333333333 0.3333333333 0.0000000000 K
0.3333333333 0.3333333333 0.0000000000 K
0.0000000000 0.0000000000 0.0000000000 GAMMA
</pre></div>
</div>
<p>HIGH_SYMMETRY_POINTS include the information of all high symmetry
points. VASPKIT do NOT promise the K-path is right, please compare the
results from seeK-path
website（<a class="reference external" href="https://www.materialscloud.org/work/tools/seekpath">https://www.materialscloud.org/work/tools/seekpath</a>）</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>High-symmetry points (in fractional coordinates). You can check them with the seekpath database [https://www.materialscloud.org/work/tools/seekpath].
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.3333333333 0.3333333333 0.0000000000 K
0.5000000000 0.0000000000 0.0000000000 M
If you use this module, please cite the following work:
[1] V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033 (2021).
[2] V. Wang, Y.-Y. Liang, Y. Kawazeo, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.
</pre></div>
</div>
<p>Read the CHGCAR from single-point calculation and submit VASP band
structure job.</p>
<p>INCAR example</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>##### initial I/O #####
SYSTEM = MoS2
ICHARG = 11
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .FALSE.
LORBIT = 11
NEDOS = 1000
##### SCF #####
ENCUT = 500
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-6
NELMIN = 5
NELM = 300
GGA = PE
LREAL = .FALSE.
PREC = Accurate
</pre></div>
</div>
</div>
</div>
<div class="section" id="post-process-band-structure-pure-functional">
<h3>Post-process Band Structure (pure functional)<a class="headerlink" href="#post-process-band-structure-pure-functional" title="Permalink to this heading">¶</a></h3>
<p>After calculation, do band structure post-process by VASPKIT option
<code class="docutils literal notranslate"><span class="pre">21</span></code></p>
<p>Use <code class="docutils literal notranslate"><span class="pre">211</span></code> get the basic band structure. If there are python
environment with matplotlib module. VASPKIT can output a <code class="docutils literal notranslate"><span class="pre">band.png</span></code>
figure automatically. By default, the Fermi energy will be shifted to
the 0 eV.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>211
-->> (01) Reading Input Parameters From INCAR File...
-->> (02) Reading Fermi-Energy from DOSCAR File...
ooooooooo The Fermi Energy will be set to zero eV ooooooooooooooo
-->> (03) Reading Energy-Levels From EIGENVAL File...
-->> (04) Reading Structural Parameters from POSCAR File...
-->> (05) Reading K-Paths From KPOINTS File...
-->> (06) Written BAND.dat File!
-->> (07) Written BAND_REFORMATTED.dat File!
-->> (08) Written KLINES.dat File!
-->> (09) Written KLABELS File!
-->> (10) Written BAND_GAP File!
If you want use the default setting, type 0, if modity type 1
0
/public1/home/pg2059/.local/lib/python2.7/site-packages/matplotlib/font_manager.py:1328: UserWarning: findfont: Font family [u'arial'] not found. Falling back to DejaVu Sans
(prop.get_family(), self.defaultFamily[fontext]))
-->> (11) Graph has been generated!
</pre></div>
</div>
<p>Output
<code class="docutils literal notranslate"><span class="pre">BAND.dat</span></code>，<code class="docutils literal notranslate"><span class="pre">BAND_REFORMATTED.dat</span></code>，<code class="docutils literal notranslate"><span class="pre">KLINES.dat</span></code>，<code class="docutils literal notranslate"><span class="pre">KLABELS</span></code>，<code class="docutils literal notranslate"><span class="pre">BAND_GAP</span></code>
files，</p>
<p><code class="docutils literal notranslate"><span class="pre">BAND.dat</span></code>，<code class="docutils literal notranslate"><span class="pre">BAND_REFORMATTED.dat</span></code> files save the band
information, which can be open by ORIGIN directly.</p>
<p><code class="docutils literal notranslate"><span class="pre">BAND_REFORMATTED.dat</span></code>: First column is the length of K-path in unit
of Å-1, and following columns are the energies of energy of each bands.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>#K-Path Energy-Level
0.000 -14.278 -13.063 -5.798 -2.813 -2.813 -1.962 -1.693 ...
0.060 -14.268 -13.058 -5.787 -2.836 -2.802 -2.055 -1.710 ...
0.120 -14.239 -13.044 -5.752 -2.906 -2.769 -2.226 -1.761 ...
0.180 -14.190 -13.021 -5.695 -3.015 -2.716 -2.416 -1.840 ...
0.240 -14.123 -12.989 -5.619 -3.157 -2.642 -2.614 -1.943 ...
0.300 -14.039 -12.948 -5.528 -3.321 -2.817 -2.551 -2.064 ...
0.360 -13.938 -12.900 -5.428 -3.496 -3.023 -2.443 -2.195 ...
0.420 -13.823 -12.846 -5.329 -3.671 -3.232 -2.333 -2.322 ...
0.480 -13.696 -12.786 -5.244 -3.830 -3.441 -2.471 -2.190 ...
...
</pre></div>
</div>
<p><code class="docutils literal notranslate"><span class="pre">KLABELS</span></code> file saves the positions of high symmetry points on band
structure figures:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>K-Label K-Coordinate in band-structure plots
GAMMA 0.000
M 1.140
K 1.798
GAMMA 3.114
* Give the label for each high symmetry point in KPOINTS (KPATH.in) file. Otherwise, they will be identified as 'Undefined or XX' in KLABELS file
</pre></div>
</div>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>Make sure you have given the label for each high symmetry points in KPOINTS file of VASP. Otherwise vaspkit will identify them as ‘Undefined or XX’ in KLABELS. (You can manually edit the KLABELS file also to include labels.)</p>
</div>
<p>The <code class="docutils literal notranslate"><span class="pre">BAND_GAP</span></code> file save the information of band gap, VBM, CBM, and its
locations at reciprocal lattice,</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>+-------------------------- Summary ----------------------------+
Band Character: Direct
Band Gap (eV): 1.6743
Eigenvalue of VBM (eV): -0.2257
Eigenvalue of CBM (eV): 1.4485
HOMO & LUMO Bands: 9 10
Location of VBM: 0.333333 0.333333 0.000000
Location of CBM: 0.333333 0.333333 0.000000
+---------------------------------------------------------------+
NOTE: The VBM and CBM are subtracted by the Fermi Energy.
</pre></div>
</div>
<p>If users have python environment with matplotlib module, VASPKIT can
output a <code class="docutils literal notranslate"><span class="pre">band.png</span></code> figure automatically：</p>
<a class="reference internal image-reference" href="_images/band_MoS2.png"><img alt="_images/band_MoS2.png" class="align-center" src="_images/band_MoS2.png" style="width: 427.7px; height: 313.59999999999997px;" /></a>
<p><strong>212，213，214 get projected band structures</strong>：</p>
<p>Ensure the <code class="docutils literal notranslate"><span class="pre">LORBIT</span> <span class="pre">=</span> <span class="pre">10</span></code> or <code class="docutils literal notranslate"><span class="pre">LORBIT</span> <span class="pre">=</span> <span class="pre">11</span></code> parameter in INCAR to
output projection information.</p>
<p><strong>212) Projected Band-Structure for Selected Atoms</strong>. select projected
atoms:</p>
<p>Input number of selected atoms：<code class="docutils literal notranslate"><span class="pre">1-4</span></code> <code class="docutils literal notranslate"><span class="pre">7</span></code> <code class="docutils literal notranslate"><span class="pre">8</span></code> <code class="docutils literal notranslate"><span class="pre">24</span></code> or
elements：<code class="docutils literal notranslate"><span class="pre">C</span></code> <code class="docutils literal notranslate"><span class="pre">Fe</span></code> <code class="docutils literal notranslate"><span class="pre">H</span></code></p>
<p>For example if you want to draw projected band structure on atom 1 and
2, input <code class="docutils literal notranslate"><span class="pre">1-2</span></code>：</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>212
-->> (01) Reading Input Parameters From INCAR File...
-->> (02) Reading Fermi-Energy from DOSCAR File...
ooooooooo The Fermi Energy will be set to zero eV ooooooooooooooo
-->> (03) Reading Structural Parameters from POSCAR File...
-->> (04) Reading Energy-Levels From EIGENVAL File...
-->> (05) Reading Band-Weights From PROCAR File...
-->> (06) Reading K-Paths From KPOINTS File...
|---------------------------------------------------------------|
Input the element-symbol and/or atom-index to SUM [Total-atom: 3]
(Free Format is OK, e.g., C Fe H 1-4 7 8 24)
------------>>
1-2
-->> (07) Written SELECTED_ATOM_LIST File!
-->> (08) Written PBAND_A1.dat File!
-->> (09) Written PBAND_A2.dat File!
-->> (10) Written KLINES.dat File!
-->> (11) Written KLABELS File!
</pre></div>
</div>
<p>VASPKIT will output two files: <code class="docutils literal notranslate"><span class="pre">PBAND_A1.dat</span></code> and <code class="docutils literal notranslate"><span class="pre">PBAND_A2.dat</span></code>.</p>
<p>Each file include the projection information on select atoms, and there
weight on each angular momentum,
<code class="docutils literal notranslate"><span class="pre">s</span>     <span class="pre">py</span>     <span class="pre">pz</span>     <span class="pre">px</span>    <span class="pre">dxy</span>    <span class="pre">dyz</span>    <span class="pre">dz2</span>    <span class="pre">dxz</span>  <span class="pre">x2-y2</span>    <span class="pre">tot</span></code>.
The first column is the length of K-path in unit of Å-1. Second column
is the energy of band. Following column are the projection of
<em>lm</em>-orbitals on this band. Last column is the total projection of
selected atom on this band.</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>#K-Path Energy s py pz px dxy dyz dz2 dxz x2-y2 tot
#Band-index 1
0.000 -14.278 0.275 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.281
0.060 -14.268 0.276 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.281
0.120 -14.239 0.276 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.281
0.180 -14.190 0.277 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.282
0.240 -14.123 0.278 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.284
0.300 -14.039 0.280 0.000 0.005 0.001 0.000 0.000 0.000 0.000 0.000 0.285
0.360 -13.938 0.281 0.000 0.005 0.001 0.000 0.000 0.000 0.000 0.000 0.288
0.420 -13.823 0.283 0.000 0.005 0.001 0.000 0.000 0.000 0.000 0.000 0.290
...
#Band-index 2
3.114 -13.063 0.315 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.316
3.045 -13.056 0.315 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.316
...
#Band-index 3
0.000 -5.798 0.018 0.000 0.125 0.000 0.000 0.000 0.000 0.000 0.000 0.143
0.060 -5.787 0.018 0.000 0.125 0.000 0.000 0.000 0.000 0.000 0.000 0.143
...
</pre></div>
</div>
<p><strong>213) Projected Band-Structure for Each Element</strong>，projection on each
elements:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>213
-->> (1) Reading Input Parameters From INCAR File...
-->> (2) Reading Fermi-Level From DOSCAR File...
ooooooooo The Fermi Energy will be set to zero eV ooooooooooooooo
-->> (3) Reading Structural Parameters from POSCAR File...
-->> (4) Reading Energy-Levels From EIGENVAL File...
-->> (5) Reading Band-Weights From PROCAR File...
-->> (6) Reading K-Paths From KPOINTS File...
-->> (7) Written PBAND_S.dat File!
-->> (8) Written PBAND_Mo.dat File!
-->> (9) Written KLINES.dat File!
-->> (*) Written KLABELS File!
</pre></div>
</div>
<p>Format of <code class="docutils literal notranslate"><span class="pre">PBAND_S.dat</span></code> and <code class="docutils literal notranslate"><span class="pre">PBAND_Mo.dat</span></code> is same as
<code class="docutils literal notranslate"><span class="pre">PBAND_A1.dat</span></code>. These files can be open by origin:</p>
<a class="reference internal image-reference" href="_images/pband1.png"><img alt="_images/pband1.png" class="align-center" src="_images/pband1.png" style="width: 876.6px; height: 476.4px;" /></a>
<p>Select the first and second line, draw the original band structure
first:</p>
<a class="reference internal image-reference" href="_images/pband2.png"><img alt="_images/pband2.png" class="align-center" src="_images/pband2.png" style="width: 528.6px; height: 422.4px;" /></a>
<p>Then find the position of high symmetry points from <code class="docutils literal notranslate"><span class="pre">KLABELS</span></code>:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>GAMMA 0.000
M 1.139
K 1.797
GAMMA 3.113
</pre></div>
</div>
<p>Label those points:</p>
<a class="reference internal image-reference" href="_images/pband3.png"><img alt="_images/pband3.png" class="align-center" src="_images/pband3.png" style="width: 511.79999999999995px; height: 349.2px;" /></a>
<a class="reference internal image-reference" href="_images/pband4.png"><img alt="_images/pband4.png" class="align-center" src="_images/pband4.png" style="width: 514.1999999999999px; height: 287.4px;" /></a>
<p>Then, adjust the energy range. The original band structure without
projection information shows as follow.</p>
<a class="reference internal image-reference" href="_images/pband5.png"><img alt="_images/pband5.png" class="align-center" src="_images/pband5.png" style="width: 532.1999999999999px; height: 385.8px;" /></a>
<p>From ORIGIN plot setup tag, add the atoms, elements, or orbitals
projections on band.</p>
<a class="reference internal image-reference" href="_images/pband6.png"><img alt="_images/pband6.png" class="align-center" src="_images/pband6.png" style="width: 276.0px; height: 199.79999999999998px;" /></a>
<p>Select <code class="docutils literal notranslate"><span class="pre">Bubble</span></code> tag, and add the projection. click OK.</p>
<a class="reference internal image-reference" href="_images/pband7.png"><img alt="_images/pband7.png" class="align-center" src="_images/pband7.png" style="width: 441.0px; height: 297.59999999999997px;" /></a>
<a class="reference internal image-reference" href="_images/pband8.png"><img alt="_images/pband8.png" class="align-center" src="_images/pband8.png" style="width: 510.59999999999997px; height: 376.2px;" /></a>
<p><strong>214) The Sum of Projected Band-Structure for Selected Atoms</strong>：</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>214
-->> (01) Reading Input Parameters From INCAR File...
-->> (02) Reading Fermi-Energy from DOSCAR File...
ooooooooo The Fermi Energy will be set to zero eV ooooooooooooooo
-->> (03) Reading Structural Parameters from POSCAR File...
-->> (04) Reading Energy-Levels From EIGENVAL File...
-->> (05) Reading Band-Weights From PROCAR File...
-->> (06) Reading K-Paths From KPOINTS File...