Compile ONETEP and run quality tests
This post summarizes how to successfully compile ONETEP and run quality tests. The available version of ONETEP is v6.1.9, released on Jun. 2, 2022. Used compilers + fftw + libraries include: Fo...
Spica. Vir
Structure and usage of clusters
This page is adapted from my Crystal Growth project notebook with added contents, which was written between Feb. and Mar. 2022 and shared within the group for induction and training proposes. Both ...
Common symbol names in English
The biggest difficulty I met when mentoring master students and doing TA is not to actually fix bugs, but to guide the student to enter a specific command - I never learnt the names of common symbo...
Install and configure themes for Jupyter Notebook
Jupyter Notebook is a web-based, interactive python developing environment which has been integrated into Anaconda 3. However, it is sometimes annoying especially for long-time users that it has no...
Linux bash script - variables, command outputs, and determine statements
No update for so long - I have been busy with some technical work in the group. The masters students I mentor are using LAMMPS for classical molecular dynamics simulations, with which neither my su...
Obtain parameter lists for Grimme's DFT-D3 and gCP methods
This is a short note discussing how to obtain the critical parameters for empirical DFT-D3 and geometric counterpoise (gCP) corrections developed in S. Grimme’s group. For DFT-D3, part of the param...
Install the LaTeX compiling environment for Sublime Text 4
This post is to summarize the necessary settings to establish the Sublime Text 4 as the LaTeX editor. The following features are materialized: Auto completion of LaTeX keywords; Equation, fig...
Names and Definitions of Popular Basis Sets
In this post are listed the naming schemes of popular basis sets (BSs) that can be found in Basis Set Exchange program and CRYSTAL basis set webpage. Basis sets developed for pseudopotentials are n...
Install Anaconda3 and create a new environment
This post is to summarize the procedures to create an Anaconda python environment in Windows and Linux systems. Tested on Jan. 08, 2022 with Windows 10 21H2, and on Jan. 29, 2022 with Imperial clus...
Setup the python developing environment for Sublime Text 4
In this page my setups of python3 developing environment with Sublime Text 4 text editor are briefly introduced. The following functions are achieved. Setup with Windows 10 21H2, Jan. 9-2022. Py...