input.in¶

1

2

400 0

mpid-list.in

phband

DFT = QE

In the file input.in, the starting index (1) and ending index (2) are indicated by the first and second rows, respectively. The third row specifies the number of kpoints for band calculations and the cutoff of Brillouin-zone high-symmetry path, counted from the last point. The fourth row provides the filename containing the materials id and compound name for processing. Following this information, the type of plot and the type of calculations are specified.

mpid-list.in¶

v1 mp-763 B2Mg1

v2 mp-944 B2Al1

First column is just the identifier, second column is material id, and the third column is compound name.

mpid.in¶

Similar file as of mpid-list.in. But only written after executing “mainprogram download” command. This simply checks duplication and only updated for new materials id, and acts as the tracking file.

vasp.in¶

Here is an example of vasp.in file.

EDIFF 1E-06

EDIFFG   -0.01

NPAR 2

NSIM 2

ISMEAR 0

SIGMA 0.05

IVDW 11

NELM 300

NSW 200

IALGO 38

ENCUT 400

ENAUG 800

PREC Accurate

ISPIN 1

LREAL .False.

ISIF 3

IBRION 2

ALGO

LASPH

LMAXMIX

LORBIT

LWAVE

MAGMOM

The keyword with a value is utilized for updating the INCAR file, whereas keywords without values are used to remove them from the INCAR if they exist. Keys with values must be followed by keys without values. For VASP+PHONOPY, a similar file named “vasp-phonopy.in” is utilized, while “vasp-band.in” is employed to generate input files for bandstructure calculations.

kpoint.in¶

It is used to change the k-mesh of the input file, using mainprogram change_k. Four options are available for the content of this input.

Here, the existing k-mesh is scaled by 1/2. To double it, use 0.5.

2 0 0 0

In addition to the first case, here we also define k-mesh offset.

5 5 5

Here, the k-mesh is updated with 5 5 5.

5 5 5 1 1 1

Here the k-mesh is updated with an offset of 1 1 1.

The offset for the first and the third case will be 0 0 0. The last format is useful for BerkeleyGW calculations.

qpoint.in¶

It is used to compute electron-phonon coupling using Density Functional Perturbation Theory (DFPT). Its structure resembles that of kpoint.in in the first and third cases. By default, the code uses a q-mesh that is half the size of the k-mesh.

ph-q.in¶

The ph-q.in file is provided for phonon calculation (not electron-phonon coupling) at a particular q point. If not specified, provide a qpoint.in file for direct generic phonon calculation.

The ph-q.in file consists of the following information on different lines:

xq1 xq2 xq3
metal_info

Where: - xq1 xq2 xq3 represent the cartesian wavevector coordinates in the unit of 2*pi/(lattice parameters). - metal_info indicates the material type. ‘T’ or ‘t’ (true) for metals.

For example, to perform a phonon calculation for a metal at a specific Gamma point:

0 0 0
T

For non-metallic materials, replace T with any other character, this will add epsil=.true. for non magnetic and at q = 0. Don’t set this if q != 0 or metallic system. epsil

projection.in¶

This file is necessary for specifying projections when running process = epw6-file or epw8-file.

X:s;a1;a1;..

Y:pz;b1;b2;..

f=0.25,0.25,0.25:s

f=-0.25,-0.25,-0.25:s

In the above example, X and Y represent different species with various orbital projections separated by “;” Additionally, one can utilize different orbitals with coordinates as shown in the third and fourth lines.

proj-wt.in¶

This file is necessary for specifying projections for wanniertools input.

X pz px py
Y pz px py
Z s

The default order in Wannier90 is s, pz, px, py, dz2, dxz, dyz, dx2-y2, dxy.

pressure.in¶

For QE

all

v1 50 (or .92)

v2 100 (or .98)

v3 150 (or 1.06)

Here, the first row represents the cell_dofree parameter. ‘x1’ can represent either the scaling factor for the lattice, where the volume is scaled by (x1)^3, or it can denote pressure in kilobars (kbar).

For VASP

v1 50 (or .92)

v2 100 (or .98)

v3 150 (or 1.06)

Here, we don’t have cell_dofree parameters. Default is using pressure in kbar.

charge.in¶

This prepares the input files for systems having non-zero net charge.

For QE

v1 1

v2 -1

In QE, the tot_charge <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm289>_ is +1 when one electron is missing and -1 when one electron is added.

For VASP

v1 1

v2 -1

In VASP, the NELECT represents the number of valence electrons, which behaves oppositely to the tot_charge.