yu-mcal 0.1.5

Program for the calculation of mobility tensor for organic semiconductor crystals

mcal: Program for the calculation of mobility tensor for organic semiconductor crystals

Overview

mcal.py is a tool for calculating mobility tensors of organic semiconductors. It calculates transfer integrals and reorganization energy from crystal structures, and determines mobility tensors considering anisotropy and path continuity.

Requirements

• Python 3.9 or newer
• NumPy
• Pandas
• yu-tcal==3.1.0
• Gaussian 09 or 16

Important notice

• The path of the Gaussian must be set.

Installation

pip install yu-mcal

Verify Installation

After installation, you can verify by running:

mcal --help

mcal Usage Manual

Basic Usage

mcal <cif_filename or pkl_filenname> <osc_type> [options]

Required Arguments

• cif_filename: Path to the CIF file
• pkl_filename: Path to the pickle file
• osc_type: Organic semiconductor type
  • p: p-type semiconductor (uses HOMO level)
  • n: n-type semiconductor (uses LUMO level)

Basic Examples

# Calculate as p-type semiconductor
mcal xxx.cif p

# Calculate as n-type semiconductor
mcal xxx.cif n

Options

Calculation Settings

-M, --method <method>

Specify the calculation method used in Gaussian calculations.

• Default: B3LYP/6-31G(d,p)
• Example: mcal xxx.cif p -M "B3LYP/6-31G(d)"

-c, --cpu <number>

Specify the number of CPUs to use.

• Default: 4
• Example: mcal xxx.cif p -c 8

-m, --mem <memory>

Specify the amount of memory in GB.

• Default: 10
• Example: mcal xxx.cif p -m 16

-g, --g09

Use Gaussian 09 (default is Gaussian 16).

• Example: mcal xxx.cif p -g

Calculation Control

-r, --read

Read results from existing log files without executing Gaussian.

• Example: mcal xxx.cif p -r

-rp, --read_pickle

Read results from existing pickle file without executing calculations.

• Example: mcal xxx_result.pkl p -rp

--resume

Resume calculation using existing results if log files terminated normally.

• Example: mcal xxx.cif p --resume

--fullcal

Disable speedup processing using moment of inertia and distance between centers of weight, and calculate transfer integrals for all pairs.

• Example: mcal xxx.cif p --fullcal

--cellsize <number>

Specify the number of unit cells to expand in each direction around the central unit cell for transfer integral calculations.

• Default: 2 (creates 5×5×5 supercell)
• Examples:
  • mcal xxx.cif p --cellsize 1 (creates 3×3×3 supercell)
  • mcal xxx.cif p --cellsize 3 (creates 7×7×7 supercell)

Output Settings

-p, --pickle

Save calculation results to a pickle file.

• Example: mcal xxx.cif p -p

Diffusion Coefficient Calculation Methods

--mc

Calculate diffusion coefficient tensor using kinetic Monte Carlo method.

• Example: mcal xxx.cif p --mc

--ode

Calculate diffusion coefficient tensor using Ordinary Differential Equation method.

• Example: mcal xxx.cif p --ode

Practical Usage Examples

Basic Calculations

# Calculate mobility of p-type xxx
mcal xxx.cif p

# Use 8 CPUs and 16GB memory
mcal xxx.cif p -c 8 -m 16

High-Precision Calculations

# Calculate transfer integrals for all pairs (high precision, time-consuming)
mcal xxx.cif p --fullcal

# Use larger supercell to widen transfer integral calculation range
mcal xxx.cif p --cellsize 3

# Use different basis set
mcal xxx.cif p -M "B3LYP/6-311G(d,p)"

Reusing Results

# Read from existing calculation results
mcal xxx.cif p -r

# Read from existing pickle file
mcal xxx_result.pkl p -rp

# Resume interrupted calculation
mcal xxx.cif p --resume

# Save results to pickle file
mcal xxx.cif p -p

Comparing Diffusion Coefficients

# Compare with normal calculation + kinetic Monte Carlo + ODE methods
mcal xxx.cif p --mc --ode

Output

Standard Output

• Reorganization energy
• Transfer integrals for each pair
• Diffusion coefficient tensor
• Mobility tensor
• Eigenvalues and eigenvectors of mobility

Notes

1. Calculation Time: Calculation time varies significantly depending on the number of molecules and cell size
2. Memory Usage: Ensure sufficient memory for large systems
3. Gaussian Installation: Gaussian 09 or Gaussian 16 is required
4. Dependencies: Make sure all required Python libraries are installed

Troubleshooting

If calculation stops midway

# Resume with --resume option
mcal xxx.cif p --resume

Memory shortage error

# Increase memory amount
mcal xxx.cif p -m 32

To reduce calculation time

# Enable speedup processing (default)
mcal xxx.cif p

# Use smaller supercell for faster calculation
mcal xxx.cif p --cellsize 1

# Increase number of CPUs
mcal xxx.cif p -c 16

Authors

Matsui Laboratory, Research Center for Organic Electronics (ROEL), Yamagata University
Hiroyuki Matsui, Koki Ozawa
Email: h-matsui[at]yz.yamagata-u.ac.jp
Please replace [at] with @

Acknowledgements

This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.