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...

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...

本文是我高中到大学时（2014-2018）针对南京、丹阳两地南朝陵墓石刻进行的一些走访调查的总结。当时写过一系列的小文章聊以自娱，但是大学之后因为偷懒而不再更新了。况且秦吴绝国，2016年以后负笈求学，走访古迹变得不再容易，只有寒假回家时能零星走访几处。时过境迁，文字图像记录都不再准确，曾经的小文章就不放在这里误导读者了。唯有石刻本身的样貌和坐标不会改变，因此在这里列出以供参考，同时也是对过...

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...

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...

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...

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...

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...

In this post are listed some known issues about CRYSTAL, including CRYSTAL17 v1.0.2 and CRYSTAL23 v1.0.1. Only problems with its source code are included, for other issues related to usages, please...

本文简单总结一下为Zotero配置坚果云，在线同步文献库的方法。坚果云可能是国内唯一支持WebDAV的同步盘，而国外可选择的软件则有Onedrive, Google Drive等，但是因为不幸被墙而无法使用。设置日期2022年1月9日，系统Windows 10 21H2。 Zotero简介 Zotero是一个开源免费的文献管理和引文创建软件。通行的类似软件还有Endnote和Mendele...