◊ Science / 2024-01-03
Installtion install Bader sh tar xvf bader.tar.gz && cd bader` to edit makefile.lnx_ifort: Line 7: LINK = static = LINK = static intel make f makefile.lnx_ifort cp bader ~/.soft/vasp/vaspshell/bader.x install MKL, IMPI and FFTW 1. Install intel parallel studio first. 2. compile fftw sh cd /opt/intel/mkl/interfaces/fftw3xf make libintel64 compiler=intel FFTW 3 ```sh cd fftw/ ./configure prefix=/opt/local/fftw 3.3.8.g7 CC=gcc MPICC=mpicc FC=gfortran…
◊ Science / 2024-01-02
Installtion download sh git clone b stable https://github.com/lammps/lammps.git mylammps (2022 version needed for MLIP2) git clone https://gitlab.com/ashapeev/mlip 2.git git clone https://gitlab.com/ashapeev/interface lammps mlip 2.git . OR git clone https://gitlab.com/ashapeev/mlip 3.git git clone https://gitlab.com/ivannovikov/interface lammps mlip 3.git Compile MLIP2 or MLIP3 Similar method for MLIP2 and MLIP 3 Intel oneapi ```sh load environment variables for intel…
◊ Science / 2023-12-28
Transition State in VASP VTST, CI NEB Henkelman00JCP and SSNEB Sheppard12JCP . Butler Evans Putterman Relation Norskov02JC there is a clear, linear Brønsted–Evans–Polanyi type (11, 12) relationship between the activation energy for dissociation and the nitrogen–surface bond energy. | !image 20231025140808382 | !image 20231025140833952 | | | | Kinetics with Pressure Zhang14JACS The rate of the C monomer being captured can be roughly estimated as $$R_{cap}=\frac{exp(…
◊ Science / 2023-12-28
影响因子 | 杂志 | 2021分区(基础版) | 2022分区(升级版) | 2023分区(升级版) | | :: | :: | :: | :: | | J Mater Chem C | 2区top (8.07) | 2区top (6.39) | 2区 | | J Phys Chem C | 2区top (4.17) | 3区 (3.70) | 3区 | | J Phys Chem Lett | 2区top (5.70) | 2区(5.69) | 2区top | | Phys Chem Chem Phys | 3区…
◊ Science / 2023-12-21
Zotero 7 Many of the plugins locate in github.com, replace github.com with hub.nuaa.cf to download them. OR go tto https://zotero chinese.github.io/zotero plugins// to download plugins for zotero 7. Preference Main Zotero Edit Preference General: Uncheck Automatically tags items with keywords and subject headings Zotero Edit Preference Synchronization : Login zotero account, enable Data syncing and set Sync automatically, Sync full text context, Disable File…
◊ Life / 2023-11-20
Office software comparision | Items | Microsoft | WPS | Yozo | Libreoffice| OnlyOffice | ||||||| | 版权| 商业| 个人免费| 商业| 开源、免费| 社区版免费 | | OLE| 正常| 正常| 有问题| 正常| 未知 | | 公式| 自带公式(OMML) | MathType+OMML|科教编辑器|自带Math模块，OMML兼容有问题|自带公式(OMML)| | Word公式| 正常| 兼容| 兼容| 兼容| 正常 | | PPT兼容| …
◊ Science / 2023-10-25
NEB 转载自： http://blog.sina.com.cn/s/blog_b364ab230102v1wk.html The VASP manual has a brief description of how to perform elastic band calculations on this page: http://cms.mpi.univie.ac.at/vasp/vasp/Elastic_band_method.html You can also check the VASP forum for answers and post a question there if it has not already been answered: http://cms.mpi.univie.ac.at/vasp forum/forum.php While the method currently implemented in VASP is reasonable, I would suggest that you check out the…
◊ Science / 2023-10-25
转自：https://www.nsc.liu.se/~pla/blog/2013/02/04/qevasp part1/ div class=“entry content” There are just a few implementations of the PAW method: a href=“http://users.wfu.edu/natalie/papers/pwpaw/man.html” PWPAW /a , a href=“http://www.abinit.org/” ABINIT /a , a href=“http://www.vasp.at/” VASP /a , a href=“https://wiki.fysik.dtu.dk/gpaw/” GPAW /a , and in the PWscf program in a href=“http://www.quantum espresso.org/” Quantum Espresso /a (“QE” from now on). VASP is frequently…
◊ Life / 2023-10-25
Violent Monkey scripts 破解VIP会员视频集合 百度网盘直接下载助手 京东自营过滤 QR This Page True URL downloads 视频站启用html5播放器 购物党比价工具 VIP视频在线解析 AC baidu： 优化百度、搜狗、谷歌搜索结果之重定向去除+去广告+favicon // connect= // connect false My Own ```sh // ==UserScript== // name Monkey4Mu // namespace my // description page lodeded and useso fonts for http (https not…
◊ Science / 2023-10-25
Tips Vibration mold format: Visualization by Avogadro/Jmol. xsf/axsf format: Visualization by Xcrysen (or as Force vectors in Vesta) Animation xyz format: Visualization and making movie by Avogadro/Jmol/VMD. axsf format: Visualization by Xcrysen/VMD/jmol (or as Force vectors in Vesta) Vesta Polyhedra plot for assigned atoms (SrScNbCoO3 example) 1. Edit Edit Data Unit Cell Remove symmetry. 2. Edit Bonds, Select “Search A2 bonded to A1”,"Search additional atoms if A1 is included…
◊ System / 2023-10-25
VPN Server at QNAP NAS PPTP: 控制台 应用服务器 VPN服务器 启用PPTV VPN服务器。权限设置上，取消admin的PPTP和OpenVPN，增加user的PPTP。 OpenVPN: 控制台 应用服务器 VPN服务器 启用OpenVPN服务器，并下载凭证。权限设置上，取消admin的PPTP和OpenVPN，增加user的OpenVPN。 注意： 选择以太网卡2 TPLINK端口映射 应用管理 虚拟服务器里增加： | 常用服务器 | 外部端口 | 内部端口 | IP地址 | 协议…
◊ Science / 2023-10-25
Wannier90 How to construct high quality Wannier functions From https://www.wanniertools.org/tutorials/high quality wfs/ QuanSheng Wu École Polytechnique Fédérale de Lausanne (EPFL), Switzerland Constructed on October 30, 2019 High quality Wannier functions (WFs) are very useful for physical properties calculations after we obtained the self consistent charge density from the first principle calculations. However, for the beginners, it’s not easy to obtain good WFs. Here we would…
◊ System / 2023-10-25
Windows 缩放问题 在win10中，如果把系统显示缩放调到125%，文字会发生模糊，所以这个缩放应该保持100%。 但可以更改文本和其他项目的大小， 把仅更改文本大小中的选项： 标题栏、菜单、消息框、调色板标题、图标、工具提示等全由9号字提升到12号。360浏览器缩放125%，若标题栏、收藏栏等字体太小，将上面的消息框、图标调至更大，如16. …
◊ Science / 2023-10-25
选题和写作 与其跟风大文章，不如找一个有特色、原创性高、有系统的课题，这样更容易建立学术声誉 任何研究都是有有效期的，所以要尽快完成 思考自己擅长什么，给学生分配他们能做的课题 选题有广度(Broad Interest)，有深度(Significants)，有难度(Difficulty)，有新意(Novelty)，出人意料甚至颠覆(Unexpected)，问题导向(Question). 为什么做: 缘起与意义，significants(深度)和general…
◊ Science / 2023-10-25
转自： a href=“http://blog.itpub.net/25313300/viewspace 708509” target="_blank" http://blog.itpub.net/25313300/viewspace 708509 /a 由于 redhat的yum在线更新是收费的，如果没有注册的话不能使用，如果要使用，需将redhat的yum卸载后，重启安装，再配置其他源. 本文包括配置本地源及第三方源。第三方源包括：网易，epel, span style=“font size: medium;” repoforge /span ,rpmfusion 以下为详细过程： strong 1.删除redhat原有…
◊ Science / 2023-10-25
基本介绍 CO2热力学较为稳定（标准摩尔生成焓为 393.51 kJ•mol 1）、惰性、不易活化（C=O键键能为~750 kJ•mol 1）。因此，实现CO2在温和条件下的化学转化是一项极具挑战性的研究。CO2电化学还原可将太阳能、风能等可再生能源转化的电能进一步转化成化学能，储存在高附加值的燃料与化学品中。尽管CO2电化学还原逐步引起各国科学家的关注和研究兴趣，但该领域仍然存在…
◊ Science / 2023-10-25
Theory: From H2 to Data Storage Alloys From http://www.cohp.de/ The COHP (or COOP) concept is most easily understood by looking at the simple band structure of a "one dimensional" solid; the following example has been stolen from a classic introduction (http://onlinelibrary.wiley.com/doi/10.1002/anie.1987084 61/abstract). Imagine a linear chain of hydrogen atoms, the one dimensionally periodic analogue of H2 (whose molecular orbital scheme is known from the freshmen lecture)!…
◊ Science / 2023-10-25
Physical Constants From https://physics.info/constants/ | Symbol | Name | Value | |::|::|::| | c | speed of light in a vacuum| 299,792,458 m/s | | G | gravitational constant | 6.67430\times10^{ 11} N m2/kg2 | | h | planck constant | 6.62607015\times10^{−34} J\cdots = 4.135667696\times10^{−15} eV\cdots| | hc | hc | 1.986445857\times10^{−25} J\cdotm = 1239.841984 eV\cdotnm| |\hbar |reduced planck constant|…
◊ Science / 2023-10-25
Creating Slab (3 Methods) Avogadro File Import Crystal elements Au Gold.cif Crystallography Build Slab ! Change Lattice paratmer C from 40 to 20. Crystallography Wrap Atoms to Cell (可能会有重叠原子，可用VESTA去除) Crystallography Translate atoms: ! Save as Au111.pdb !{width=80%} Burai 打开BURAI.exe, 将POSCAR/ CONTCAR/xyz/xsf/cif文件拖入Burai打开 !{width=100%} Modeler Slab Model (111) Build，调整厚度width/cell和真空层大小. 点…
◊ Science / 2023-10-25
◊ Science / 2023-10-25
Install ```sh tar xvf dftbp_1.2.1_src.tar.gz cd dftb+_1.2.1_src cp Makefile.user.template Makefile.user cd sysmakes vi make.x86_64 linux ifort : LN = $(FC90) static change to: LN = $(FC90) MKL_LIBDIR =…. change to: MKL_LIBDIR = $(MKLROOT)/lib/intel64 LIB_BLAS =… and LIB_LAPACK=…. change to: LIB_BLAS = Wl, start group $(MKL_LIBDIR)/libmkl_intel_lp64.a $(MKL_LIBDIR)/libmkl_sequential.a $(MKL_LIBDIR)/libmkl_core.a Wl, end group liomp5 lpthread limf lm LIB_LAPACK =…
◊ Life / 2023-10-25
域名 域名申请 万网 免费SSL申请 1. 登陆阿里云网站 2. 进入控制台 云盾控制台 证书服务 3. 购买证书 Symantec 增强型OV SSL 免费型OV SSL 立即0元购买。 VPS VPS申请 VPS配置 FRP服务 下载 https://github.com/fatedier/frp 上下载最新版frp. Server配置 ```sh vi frps.ini common bind_addr = 0.0.0.0 bind_port = 7000 bind_udp_port = 7001 vhost_http_port = 80 vhost_https_port = 443 dashboard_addr = 0.0.0.0 dashboard_port = 7500…
◊ Life / 2023-10-25
科目一 使用驾考宝典 科目二 部件 方向盘 顺时针叫做推，逆时针叫作拉，6点/12点方向以左手处为准 推拉最多都是一圈半，推拉时注意换手 方向盘够用即可 方向盘使用要果断、灵活，不可僵硬，用太极拳的话说“用意不用力” 离合和档位 空档在3 4档间，向右上5档，左为1 2档，倒挡为按下左上。 升档时，加油门提速，离合到底同时减油门，换挡，然后轻松离合至半…
◊ Science / 2023-10-25
Phonon Spectrum Zhang15PNASU Quantitatively, the frequency wave vector relationship, in the vicinity of the \Gamma point, can be formulated (\omega 80 cm 1) as \omega=cq^2=\sqrt{D/\rho}q^2 so D=c^2\rho where D and \rho correspond to the bending modulus and the mass area density of the nanosheet, respectively. You can get D by fitting c. P.S. the in plane longitudinal (L) and transverse (T) modes. While the TA and LA modes display the normal linear dispersion around the G…
◊ Science / 2023-10-25
Binding Energy and Curvature energy 1. Average binding energy E_b AB =(N_AE_A+N_BE_B E_{tot} AB )/(N_A+N_B) where E_A and E_B are the energy of free atom in vacuum for A and B. 2. Tibbetts84JCG;Speck89JCG Curvature energy for nanotubes E_{tube}=E_{2D} E_{curv}=E_{2D} A/R^2 Formation Energy 1. Singh10AN General trend in formation energy for QD: \varepsilon(n) \varepsilon(\infty)\propto const/\sqrt{n} formation energy of a defect or impurity 2. VandeWalle04JAP The…
◊ Life / 2023-10-25
2018年 部级： 1100元：北京市、上海市 900元：江苏省、浙江省、福建省、厦门市、河南省、广东省、深州市、四川省、云南省 800元：天津市、河北省、山西省、内蒙古、辽宁省、大连市、。吉林省、黑龙江省、宁波市、安徽省、江西省、山东省、青岛市、湖北省、湖南省、广西、海南省、重庆市、贵州省、西藏、陕西省、甘肃省、青海省、宁夏、新疆 司局级： 650元：北…
◊ Science / 2023-10-25
《excel高手捷径：一招鲜，吃遍天》读书笔记 ShortCut | ShortCut | Function | |::|::| | Alt+Enter | 单元格内强制换行 | | Ctrl+Enter | 批量输入相同内容 | | Ctrl+Shift+\downarrow | 快速选中以下所有数据行 | | Ctrl+Shift+\uparrow | 快速选中以上所有数据行 | | Ctrl+Shift+\rightarrow | 快速选中右侧所有数据列 | | Ctrl+Shift+\leftarrow | 快速选中左侧所有数据列 | | …
◊ Science / 2023-10-25
IR and Raman IR VASP_IR Karhanek10JPCM applied in my paper. Mu16JMCC Raman VASP_Raman Porezag96PRB;Fonari00P applied in my paper. Mu16JMCC The frequency mode for IR and Raman Peak should be examined referring to Bilbao Crystallographic Server Kroumova03PT . Partial charge density (STM) 1. STM simulation . 2. Chanrge density at some K ponts. Core Level Shift (cls) vs. XPS …
◊ Science / 2023-10-25
By Matt Might from https://matt.might.net/articles/ways to fail a phd/ The attrition rate in Ph.D. school is high. Anywhere from a third to half will fail. In fact, there’s a disturbing consistency to grad school failure. I’m supervising a lot of new grad students this semester, so for their sake, I’m cataloging the common reasons for failure. Read on for the top ten reasons students fail out of Ph.D. school. Focus on grades or coursework No one cares about grades in grad school. There’s…
◊ Life / 2023-10-25
GitBlog Install and configuration 下载解压,修改conf.yaml ```yaml GitBlog配置文件，使用4个空格代替Tab url: /index.php title: Blog of Mu subtitle: 自强不息 厚德载物 theme: quest enableCache: true highlight: true mathjax: false katex: true youyan: baiduAnalytics: keywords: GitBlog,博客,Markdown,Mu description: Mu的博客 version: 2.2 author: name: Mu email: ywmusxu.edu.cn github: caesarmu weibo: avatar: blog: recentSize: 0 …
◊ Science / 2023-10-25
Install Create SSH key sh ssh keygen t rsa C "ywmulive.com" push Enter to generare id_rsa and id_rsa.pub in ~/.ssh/. To copy the content of id_rsa.pub to GitHub: Edit Profile SSH and GPG keys New SSH key. Create repository On GitHub: New repository Enter the name (e.g., Scripts4VASP) and Create repository, swith to SSH for Quick Setup, and to excute on my computer: ```sh mkdir p /drives/e/Softs/DoNotSync/Git/MuScripts cd /drives/e/Softs/DoNotSync/Git/MuScripts echo " gg" …
◊ Science / 2023-10-25
Very Important DO NOT upgrade kernal to other version!!!!!!!! ```sh qemu img create f qcow2 /home/kvm/win10.img 200G qemu img info /home/kvm/win10.img dd if=/dev/sr0 of=/home/muyw/backup/cn_windows_10_business_editions_version_2004_x64_dvd_c59a4f91.iso dd if=/dev/sr0 of=/homw/muyw/backup/ virt install n win10 r 16384 vcpus=2 os type=windows accelerate c /home/muyw/backup/cn_windows_10_business_editions_version_2004_x64_dvd_c59a4f91.iso disk…
◊ Science / 2023-10-25
From https://www.nsc.liu.se/~pla/blog/2013/09/04/hardware for vasp/ I was recently asked what kind of hardware you should for running VASP calculations. I recommend looking at the configuration of the a href=“http://www.nsc.liu.se/systems/triolith/” Triolith /a cluster at NSC. It was designed to run VASP as big part of the workload, and we did extensive benchmarking to optimize price/performance. An alternative is too look through the supercomputing a href=“http://www.top500.org/” Top500…
◊ Science / 2023-10-25
Sabatier Principle It states that a good catalyst material should bind the molecules that participate in the chemical reaction neither too strongly nor too weakly to its surface. The bonds should be strong enough to activate the molecules for the reaction, but still weak enough to not hold on to them forever. Unfortunately, many materials follow so called scaling relations. They tend to bind different molecules either all stronger or all weaker, while for many reactions catalysts are needed…
◊ Science / 2023-10-25
Diffusion Mandeltort12JPCC The fundamental kinetic equation for surface diffusion is given in eq 2. D={\nu}a^2(\frac{ E_{diff}}{k_BT}) where D = diffusion coefficient, \nu = jump frequency = k_BT/h = \sim6\times10^{12} s−1 at 300 K, a = jump distance (\sim2\times10^{−8} cm for the activation step), and E_{diff} = diffusion activation energy. Wang16IJHE The kinetic equation for surface diffusion is given by Ref. Mandeltort12JPCC , $$D=D_0exp(\frac{…
◊ Science / 2023-10-25
转自：http://m.jb51.net/article/92863.htm div id=“wen” class=“wtitle” 作者：Data&Truth /div div class=“con” div id=“art_demo” init.py 文件的作用是将文件夹变为一个Python模块,Python 中的每个模块的包中，都有__init__.py 文件.这篇文章主要介绍了Python中__init__.py文件的作用详解,非常不错，具有参考借鉴价值，需要的朋友可以参考下 /div /div div id=“content” class=“con” init.py 文件的作用是将文件…
◊ Science / 2023-10-25
Installation Ref: https://lu git.github.io/2020/12/31/JDFTx%20%E5%AE%89%E8%A3%85/ gsl 安装（gcc7） sh wget http://mirrors.ustc.edu.cn/gnu/gsl/gsl 2.5.tar.gz tar xzvf gsl 2.5.tar.gz cd gsl 2.5/ load gcc7 ./configure prefix=/usr/local/gsl make j4 sudo make j4 install Environment variables export PATH=/usr/local/gsl/bin:$PATH export LD_LIBRARY_PATH=usr/local/gsl/lib:$LD_LIBRARY_PATH libxc 安装（gcc7） ```sh wet https://gitlab.com/libxc/libxc/ /archive/5.1.7/libxc…
◊ Science / 2023-10-25
Jmol Colors | ID | Name | RGB1 | RGB2 | ||||| |1|H| 255,255,255 |FFFFFF| |2|He| 217,255,255 |D9FFFF| |3|Li| 204,128,255 |CC80FF| |4|Be| 194,255,0 |C2FF00| |5|B| 255,181,181 |FFB5B5| |6|C| 144,144,144 |909090| |7|N| 48,80,248 |3050F8| |8|O| 255,13,13 |FF0D0D| |9|F| 144,224,80 |90E050| |10|Ne| 179,227,245 |B3E3F5| |11|Na| 171,92,242 |AB5CF2| |12|Mg| 138,255,0 |8AFF00| |13|Al| 191,166,166 |BFA6A6| |14|Si| 240,200,160 |F0C8A0| |15|P| 255,128,0 |FF8000| |16|S| 255,255,48 |FFFF30| |17|Cl| 31,240,31…
◊ Science / 2023-10-25
Images Prepare Use Arial, 16pt, Bold fonts and white background for (a),(b)… In Inkscape, set File Document Properties background color to white. Guide for Journals Tips for ACS TOC: 3.6 cm \times 8.9 cm Image: 8.25cm (single) and 17.78cm (double) Journal IF Table: Sharing Permission | Colors | Preprint | PostPrint | Publisher PDF | ||||| | Green | Yes | Yes | Yes | | Blue | No | Yes | Yes | | Yellow | Yes | No | No | | White | No | No | …
◊ Science / 2023-10-25
Install Package Installation sh wget https://mirrors.tuna.tsinghua.edu.cn/julia releases/bin/linux/x64/1.8/julia 1.8 latest linux x86_64.tar.gz no check certificate Mat ```julia Environment variables export JULIA_PKG_SERVER=https://mirrors.tuna.tsinghua.edu.cn/julia export JULIA_DEPOT_PATH={soft_root}/julia/mypkg install using Pkg Pkg.add("MAT") Pkg.add("CSV") Pkg.add("DataFrames") Pkg.add("printf") call inmat = "inmat" using MAT, CSV, DataFrames file = matopen(inmat) …
◊ System / 2023-10-25
install lapack and blas ```sh cur o blas.tgz http://www.netlib.org/blas/blas.tgz tar xvf blas.tgz cd BLAS modify make.inc OPTS = O3 m64 fno second underscore fPIC BLASLIB = librefblas.a end make.inc make mkdir ../lib.gnu && cp librefblas.a ../lib.gnu/ download latest lapack from http://www.netlib.org/lapack/ tar xvf lapack 3.6.1.tgz cd lapack 3.6.1 cp INSTALL/make.inc.gfortran make.inc modify make.inc for lapack OPTS = O2 frecursive m64 fPIC NOOPT = O0 frecursive m64 …
◊ System / 2023-10-25
Tips Change Formula Size Open LibreOffice Math, `Format Font Size Basic Size,set to 40 and Set…
◊ System / 2023-10-25
Intall 开始安装系统，Install or upgrade an existing system 选择Skip,语言选择English 选择基本存储设备，是，放弃所有数据 配置网络DHCP+自动连接 ,时区选择上海 设置root密码，创建自定义布局， ```harddisk for 2T HardDisk /boot:ext4:500M /swap:Memory2 (for mem 4G) and Memory (for mem 4G) /:ext4:150G /home:ext4:rest for 4T HardDisk /boot:ext4:1G LVM: /swap:Memory2 (for mem 4G) and Memory (for mem 4G) /:ext4:200G…
◊ Life / 2023-10-25
二阶魔方 白色面 白色面要求： 1. 一面白色 2. 白色相邻侧面为同色 方法 1. 要调的白色面在在在下（已包含1~2块白色） 2. 候选白色块在右侧，并对准白色缺口，且颜色与缺口旁边的块侧面颜色对应。 3. 主要口诀：上勾下回 对面黄色面（小鱼头） 口诀：底勾顶勾，底勾勾顶 黄色块在右前方位，(如果黄块对角，则放在在左前 右后方位)，白色对面如果没有黄块，执行一次…
◊ Science / 2023-10-25
OMML in MS office 作者：赖枣 链接：https://www.zhihu.com/question/24613226/answer/88037643 来源：知乎 著作权归作者所有。商业转载请联系作者获得授权，非商业转载请注明出处。 0 进入公式编辑 快捷键 Alt ＋ ＝ 1 问题问的 根号 (a)，然后敲空格 ＝ 根号a 开好多根 (b&a)， 然后敲空格 ＝ a开根号b 好多次方 a^b，然后空格 ＝ a的b次方 导数 df/dx，然后空格＝f对x的导数…
◊ Science / 2023-10-25
转自：http://www.cnblogs.com/baiyangcao/p/pandoc_markdown.html Pandoc中支持扩展修订版本的Markdown语法 ul li 使用pandoc中支持的Markdown语法用 code f markdown /code /li li 使用标准Markdown语法用 code f markdown_strict /code /li /ul Pandoc所支持的语法各种对标准Markdown语法的扩展可以通过在格式后以 code +EXTENSION /code 添加或 code EXTENSION /code 去除，如： ul li code f markdown footnotes /code …
◊ Life / 2023-10-25
Online Editor.md 1. Download source file from https://github.com/pandao/editor.md 2. unzip the tgz file to editor in root directory of website.. 3. cd editor && cp examples/simple.html index.html 4. Edit index.html and add tex : true,: ```html … $(function() { testEditor = editormd(“test editormd”, { width : “90%”, height : 640, syncScrolling : “single”, path :…
◊ Science / 2023-10-25
2D elastic constants Voigt notation for 2D square, rectangular, or hexagonal lattices Zhang15PNASU;Wang16NC As we fix the supercell during all of the MD simulations, it is necessary to assess the effect of lattice distortion on structural stability. To guarantee the positive definiteness of strain energy following lattice distortion, the linear elastic constants of a stable crystal has to obey the Born–Huang criteria Born54P . We calculate the change of energy due to the in plane strain…
◊ Life / 2023-10-25
My Mind https://blog.nanomat.top/my mind/ jsmind ```html head link type=“text/css” rel=“stylesheet” href=“https://blog.nanomat.top/jsmind/style/jsmind.css” / style type=“text/css” jsmind_container{ width:800px; height:600px; border:solid 1px ccc; /background:f4f4f4;/ background:f4f4f4; } /style script type=“text/javascript” src=“https://blog.nanomat.top/jsmind/js/jsmind.js” /script script…
◊ Science / 2023-10-25
Effective mass m_e^=\hbar \frac{\partial^2E(k)}{\partial k^2} ^{ 1} 1D Mobility Qiao14NC;Beleznay03JCP An expression for the mobility in 1D systems is \mu_{1D}=\sqrt{\frac{2}{\pi}}\frac{e\hbar^2 C^{1D}}{\sqrt{k_B T} (m_e^)^{3/2} E_l^2} which should be relevant for BP ribbons. The narrower the ribbon, the smaller is its effective elastic modulus. 2D Mobility Qiao14NC In 2D the carrier mobility is given by the expression \mu^{2D}=\frac{e\hbar^3 C^{2D}}{k_B T m_c^ m_d (E_l^i)^2}…
◊ System / 2023-10-25
MPI ifort + OpenMPI sh ./configure prefix=/home/ywmu/.soft/openmpi_i CC=icc CXX=icpc F77=ifort FC=ifort not found: libstdc++.so.5 solve: yum search libstdc++ yum install compat libstdc++ 33.x86_64 make make install Environment Variables ```sh export OPAL_PREFIX=/home/ywmu/.soft/openmpi_i export OPAL_BINDIR={OPAL_PREFIX}/bin export OPAL_LIBDIR={OPAL_PREFIX}/lib export OPAL_MANDIR={OPAL_PREFIX}/share/man export PATH={OPAL_BINDIR}:$PATH export…
◊ Science / 2023-10-25
Errors Timeout Error !{width=100%} 解决方法: Tools Server Console, 打开 Server Console面板，Server Gateways My Computer,右键属性，修改如下两项。 !{width=100%} 返回Server Gateways My Computer，右键Test Gateway，测试Gateway是否正常。 ls_license_vs2008.dll not found !{width=100%} 解决方法: 找到文件夹 C:\Program Files (x86)\Common Files\Accelrys\LicensePack （64位） 或 `C:Files (x86)…
◊ Science / 2023-10-25
New Technology | Paper | New Technology | |::|::| | Mu, Y. et al. Chem. Phys. Lett. 2011, 511, 97 100. | GA + SW potential | | Mu, Y. et al. Phys. Rev. A 2011, 84, 053201. | GA + EAM potential | |Mu, Y. J. Phys. Chem. C 2015, 119, 20911 20916.| Mean field theory + Ising MC | | Mu, Y.; Ding, F. & Lu, H. RSC Adv. 2015, 5, 11392 11396. | Dirac Cone + Fermi Velocity | |Mu, Y. & Li, S. D. J. Mater. Chem. C 2016, 4, 7339 7344.| IR + Raman + SSAdNDP| |Mu, Y. et al. Phys. Chem….
◊ Science / 2023-10-25
Installation Installation of Matlab Ref: https://blog.csdn.net/sinat_31184961/article/details/84339638 ```sh mdkir /tmp/matlab matlab su root mount R2015b_glnxa64.iso /tmp/matlab cp r /tmp/matlab/ matlab/ unmount /tmp/matlab cd matlab mkdir p /usr/local/matlab/mylic cp ../crack/Matlab_R2015b_glnxa64.lic /usr/local/matlab/mylic/ cp installer_input.txt input.ini vi input.ini destinationFolder=/usr/local/matlab fileInstallationKey=xxxxx xxxxx xxxxx xxxxx xxxxx agreeToLicense=yes…
◊ Science / 2023-10-25
Device Studio和Nanodcal基础 DeviceStudio 构筑材料仿真大平台{width=100%} Nanodcal——解析量子输运软件简介{width=100%} 密度泛函理论简介{width=100%} !Nanodcal简介+DFT{width=100%} Nanodcal晶体篇 材料建模的轻松秘籍 晶体篇{width=100%} !{width=100%} Nanodcal参数详解 晶体篇{width=100%} !{width=100%} 晶体性质计算及分析{width=100%} !{width=100%} Nanodcal器件篇 量子输运计算简介{width=100%} NEGF简介{width=100%}…
◊ Life / 2023-10-25
Install ```sh download pcre from https://sourceforge.net/projects/pcre/files/pcre/ tar xvf pcre 8.41.tar.gz download zlib from http://zlib.net/ tar xvf zlib 1.2.11.tar.gz download nginx dav ext module form https://github.com/arut/nginx dav ext module tar xvf nginx dav ext module 3.0.0.tar.gz maybe needed: yum y install libxml2 libxml2 dev && yum y install libxslt devel ./configure prefix=/home/ywmu/.soft/nginx pid path=/tmp/nginx/nginx.pid lock path=/tmp/nginx/ http…
◊ MyNote / 2023-10-25
! {width=30%} (https://reabble.cn/app/) ! {width=30%} (https://m.toutiao.com/?W2atIF=1) ! {width=30%} (https://blog.nanomat.top/GBS/muyw/) ! {width=30%} (https://blog.nanomat.top/) ! {width=30%} (https://weibo.com/) ! {width=30%}…
◊ Life / 2023-10-25
Notepad++ PreviewHTML Install PreviewHTML (opensource) Install Pandoc Intall Plugin PreviewHTML in notepadd++ Modify Setting in %HomeOfNPP%\plugins\Config\PreviewHTML: 1. create Filters.ini ```sh ; Content of Filter.ini file Markdown Extension=.md Command=D:.exe standalone number sections katex=“https://blog.nanomat.top/katex/” citeproc bibliography=“D:/Qsync/dosbin/Refs4Mu/JabRef4Mu.bib” …
◊ Science / 2023-10-25
基本介绍 100年前开发的Haber Bosch工艺仍在工业中用于NH3的合成，但此方法需要高温、高压，反应过程中使用的氢气主要来自天然气的蒸汽重组，这大大增加了温室气体的排放。此外，NH3产率相当低，转化率通常低于15％。将N2电化学还原为NH3是一种潜在的合成途径，可以通过太阳能或风能提供动力，实现可持续的能源经济。然而，电化学氮还原存在两个主要问题：（1）过电位…
◊ Science / 2023-10-25
理论 对于半导体材料，其光学带隙和吸收系数之间的关系式为 Smith1978 ： \alpha{h}\nu=B(h\nu E_g)^m 其中\alpha为摩尔吸收系数,h为普朗克常数， \nu为入射光子频率，B为比例常数， E_g为半导体材料的光学带隙， m的值与半导体材料以及跃迁类型相关： 1. 当 m=1/2 时，对应直接带隙半导体允许的偶极跃迁； 2. 当 m=3/2 时，对应直接带隙半导体禁戒的偶极跃迁； 3. 当 m=2…
◊ Science / 2023-10-25
Oxidation of the Si(001) Surface Kato98PRL Molecular beam experiments reported that the initial sticking probability S_0 of an O2 molecule with a low incident energy (E_i 0.1 eV) decreases with increasing temperature, while S_0 for a high incident energy (E_i 0.5 eV) shows an opposite tendency up to 900 K, above which the desorption channel of volatile SiO opens 1–4 . Based on these observations Miyake et al. concluded that for small E_i , the precursor mediated…
◊ System / 2023-10-25
Installation Ref 1: https://zhuanlan.zhihu.com/p/387947448 Ref 2: https://blog.csdn.net/weixin_29147589/article/details/117043834 Install Torque PBS On Server ```sh su root Download torque 6.1.2.tar.gz and maui 3.3.1.tar.gz yum install libxml2 devel openssl devel gcc gcc c++ boost devel libtool tar xvf torque 6.1.2.tar.gz cd torque 6.1.2 ./configure prefix=/opt/torque with scp with default server=node01 make install make packages for compute nodes libtool finish…
◊ Life / 2023-10-25
Compare free PDF viewers | Foxit reader | Acobat PDF DC | Pdf Xchang | sumatra PDF | ||||| |free | free | free | free | |tabbed | not tabbed | tabbed | tabbed| |printer | no printer | no printer | no printer | |no eps,png support | no eps,png support | no eps,png support|eps,png support| |no restart support | no…
◊ Science / 2023-10-25
Kvashnin14NL The phase diagram was obtained from the calculation of the Gibbs free energies G of the compared phases in the quasiharmonic approximation: G(P,T)=E_0(V)+PV+U_0(V)+F_{vib}(T,V) where E0, U0, and Fvib are the total energy from the DFT calculations, while the zero point and vibrational energies are calculated from the following relations: U_0(V)=1/2\int g(V,\omega)\hbar \omega d\omega $$F_{vib}(T,V)=k_BT_{}g(V,)ln 1 exp( )…
◊ Science / 2023-10-25
span class=“header section number” 1 /span normal version python {normal version python} span class=“header section number” 1.1 /span python reinstall {python reinstall} ~~~~ sourceCode yum search openssl yum install openssl devel.x86_64 y cd /home/ywmu/backup/compiled.soft/Python/Python 2.7.10 ./configure enable shared prefix=/opt/Python27 注意 ：不加 enable shared 参数将编译静态的python,无法使用PyInstall的打包。 make make install export…
◊ Life / 2023-10-25
~~~~ sourceCode download https://github.com/moriyoshi/libmbfl unzip libmbfl master.zip cd libmbfl master ./buildconf ./configure prefix=/home/user/backup/compiledsoft/lib cp r /home/user/backup/compiledsoft/lib /home/user/soft/nginx/mbfl ./configure prefix=/home/user/soft/nginx/php/ enable fpm enable mbstring make && make install cp php.ini production /home/user/soft/nginx/php/lib/php.ini cd /home/user/soft/nginx/php/ cp etc/php fpm.conf.default etc/php fpm.conf cp etc/php…
◊ Science / 2023-10-25
Gnuplot example for fit ```Gnuplot datafile=“En R_arm.dat” outfile=‘fit_log_arm.dat’ set fit logfile outfile set print outfile append mean(x)=m 拟合后m即为Y的平均值 fit x=0.325:0.345 mean(x) datafile using (43.14159263.1415926/$22):1 via m range 可选 SST = FIT_WSSR 对平均值的方差, 即SST f(x)=ax+b 线性模型 FIT_LIMIT = 1e 6 fit x=0.325:0.345 f(x) datafile using (43.14159263.1415926/$22):1 via a,b SSE=FIT_WSSR 对线性模型的方差, 即SSE…
◊ Life / 2023-10-25
FTP 21 by default and configurable. Passive FTP port 55536 ~ 56559 by default and configurable SSH 22 by default and configurable. SMTP 25 by default and configurable. Web Server/HTTP 80; HTTPS 8081 by default and configurable. Netbios/SAMBA 137, 138, 139, 445 SSL/HTTPS 443 by defualt and configurable AFP 548 Rsync 873 by default and configurable. RTRR 8899 by default and configurable MySQL 3306 by defualt and…
◊ Science / 2023-10-25
Installation QE 6.7 + gcc 9.3 + OpenMPI 3.1.6 + OpenBlas 0.3.10 + FFTW3 (passed) + thermo_pw ```sh tar xvf qe 6.7 ReleasePack.tgz cd qe 6.7 download thermo_pw https://github.com/dalcorso/thermo_pw/releases/download/1.4.1/thermo_pw.1.4.1.tar.gz tar xvf thermo_pw.1.4.1.tar.gz Modify Modules/parameters.f90 and set npk=999999 Modify PHonon/PH/phcom.f90 and set maxter = 500 Modify PHonon/PH/lambda.f90 and set npk = 500 make veryclean export FFTW_INCLUDE=/home/ywmu/backup/Src/comlib/fftw…
◊ Science / 2023-10-25
normal version python Some Differences between Python 2 and Python 3 | Python2 | Python 3 | ||| | print "aa" | print("aa") | | raw_input("name:") | input("name:") | | dict.keys().sort().reverse() |sorted(dict.keys()).reverse() | |4/2=2 | /2=2.0 | | print sys.staerr, "fatal error" | print ("fatal error", file=sys.stderr) | Tips pause: os.system("pause"); 每一个变量和数组都要初始化， 如`list = 0 12 or list =…
◊ Science / 2023-10-25
Redox Poentails V_{Reduction}(H)=0 V_{Redox}(H)=4.44 eV V_{Redox}(A)=V_{Reduction}(A)+V_{Redox}(H) | Species | VRedox(eV) | |::|::| |O2/O2^ ^| 4.44 0.33| |O2/H2O|4.44+1.229| | 0 | 0 | :Table: Redox Poentails Standard Reduction Potentials Ref: https://chem.libretexts.org/Reference/Reference_Tables/Electrochemistry_Tables/P1%3A_Standard_Reduction_Potentials_by_Element The following table provides Eo and Eo values for selected reduction…
◊ Science / 2023-10-25
制备要求 原子级分散的贵金属催化剂由于其高原子利用效率而表现出更高的催化活性。为了制备单原子催化剂，一般有以下几种方法： 1. 降低金属负载量 2. 提高金属 载体相互作用 3. 利用载体上的空位或缺陷 整体来说，目前原子级分散催化剂主要存在以下两大挑战： 1….
◊ index / 2023-10-25
span style=“color:red; font size: 40;” 2D Mateirials Family /span span style=“color:black; font size: 30;” Oct 04, 2021 /span definition 结构有序 二维平面生长 第三维度超薄 单层未必最好，也许几层更佳 Graphene family: Graphene, Fluorographene, graphene oxide hBN white graphene BCN,… span style=“color:red; font size: 40;” AdNDP and PES using Gaussian 03 /span span style=“color:black; font size: 30;” Oct 04, 2021 /span AdNDP …
◊ Science / 2023-10-25
Semimetal types !Fig. 1:{width=100%} Fig. 1Schematic illustration of different types of semimetals and representative materials. a, Normal semimetal with the coexistence of electron and hole pockets. b, Semimetal with quadratic conduction and valence bands touching at the same momentum point. c, Weyl semimetal and Dirac semimetal. d, Semimetal with one hole pocket from the normal quadratic band and one electron pocket from the linear Weyl semimetal band for NbP. The valence and conduction…
◊ Science / 2023-10-25
Install ```sh tar xvf siesta 3.2 pl 4.tgz cd siesta 3.2 pl 4 cd Obj sh ../Src/obj_setup.sh ../Src/configure CC=icc FC=ifort modify arch.make: 1)FC=… change to: FC=mpif90 2)add : CC=icc 3)FFLAGS=.. change to: FFLAGS= g O2 DMPI 4)add: DUMMY_FOX= enable dummy 5) BALAS_LIBS=… , LAPACK_LIBS=.. BLACS_LIBS=… SCALAPACK_LIBS=…. and COMP_LIBS=.. change to: MKL_PATH=$(MKLROOT)/lib/intel64 BLAS_LIBS= Wl, start group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_sequential.a…
◊ System / 2023-10-25
Opensource or freemium softwares Word processing and Presentation To replace commercial MS Office (Win/Mac) Office WPS office(Win/Linux, Freemium & Proprietary, best compatibility to MS Office) LibreOffice (Win/Mac/Linux, Portable, Opensource) OnlyOffice (Win/Mac/Linux, Opensource, very good compatibility to MS Office) Tex TeX Live (Win/Mac/Linux, Portable, Opensource) Miktex(Win/Mac/Linux, Portable, Opensource) Markdown+Pandoc+Katex Typora (Win/Mac/Linux, Portable, Paid &…
◊ Science / 2023-10-25
Installation Download Download SSAdNDP from http://ion.chem.usu.edu/~boldyrev/ssadndp.php Install New Periodic NBO New Periodic NBO (2015) Ref: http://bbs.keinsci.com/thread 12111 1 1.html ```sh tar xvf periodic_nbo_v.1.1.tgz cd projection sed i “s/USE mkl95_BLAS/USE BLAS95/ig;s/USE mkl95_LAPACK/USE LAPACK95/ig” .f90 sed i “s/zGEMM_MKL95/GEMM/ig;s/DGEMM_MKL95/GEMM/ig;” .f90 sed i “s/DGETRF_MKL95/GETRF/ig;s/ZGETRF_MKL95/GETRF/ig;” .f90 sed i…
◊ System / 2023-10-25
xshell and Xming 生成SSH.bat, bat echo off start /B C:\"Program Files (x86)"\NetSarang\"Xshell 5"\Xshell.exe" start /B C:\"Program Files (x86)"\Xming\Xming.exe :0 clipboard multiwindow 生成快捷方式，并更换图标。 To Install MobaXterm unzip MobaXterm_v8.6.zip copy MobaXterm_v8.6/MobaXterm_Personal_8.6.exe to E:\Softs\DoNotSync\MobaXterm double click MobaXterm_Personal_8.6.exe copy Configuration file to `E:or…
◊ Science / 2023-10-25
Formulas The total electron phonon coupling constant \lambda can be obtained by \lambda=\sum_{q\nu}\lambda_{q\nu}=2\int_0^{\omega}\frac{\alpha^2F(\omega)}{\omega}d\omega \lambda_{q\nu}=\frac{\gamma_{q\nu}}{\pi{h}N(E_f)\omega^2_{q\nu}} where Eliashberg spectral function is \alpha^{2}F(\omega)=\frac{1}{2\pi{N}(E_F)}\sum_{q\nu}\delta(\omega \omega_{q\nu})\frac{\gamma_{q\nu}}{\hbar\omega_{q\nu}} The cirtical temperatures T_c were estimated by Allan−Dynes modified McMillan’s…
◊ Science / 2023-10-25
Symmetry Operations Symmetry operations include the improper rotation, inversion operation, mirror plane, and rotation. Together, these operations create 32 crystal classes corresponding to the 32 point groups. Inversion operation i It takes (x,y,z)\rightarrow( x, y, z) and is denoted i. When used in conjunction with a rotation, it becomes an improper rotation. An improper rotation by 360\degree/n degrees is denoted \bar{n} (or S_n). For periodic crystals, the crystallography…
◊ System / 2023-10-25
Install OpenIPMI and ipmitool ``sh run as root yum install OpenIPMI ipmitool systemctl enable ipmi systemctl start ipmi key step: ipmitool sdr type temp" add/5 root /home/muyw/.soft/GBS/temp_monitor.sh` to /etc/crontab systemctl restart crond…
◊ Science / 2023-10-25
Tex Symbols Greek letters | Greek | Tex | Greek | Tex | ||||| | \alpha | \alpha | \beta | \beta | | \gamma | \gamma | \Gamma | \Gamma | | \delta | \delta | \Delta | \Delta | |\epsilon| \epsilon| \varepsilon|\varepsilon| | \zeta | \zeta | \eta | \eta | | \theta | \theta | \vartheta| \vartheta| | \Theta | \Theta | \iota | \iota | | \kappa | \kappa | \lambda| \lambda | | \Lambda| \Lambda | \mu |…
◊ Science / 2023-10-25
基本介绍 热电效应是指在给定温度梯度下产生电势差的一种物理现象。通常用品质因子(ZT)ZT=S^2\sigma{T}/\kappa,（其中S是Seebeck系数，\sigma代表电导率，T是温度，\kappa则表示热导率）来表征材料的热电性能。具有高品质因子的热电材料能够有效地将废热转换为电能，具有广泛的应用前景，因此寻找具有高品质因子的热电材料是能源转换领域的一个研究热点。为了提高热电…
◊ Science / 2023-10-25
Email Alerts Follow a paper or an author 1. Visit Microsoft Academic https://academic.microsoft.com/php . 2. Search a paper or an author. 3. To Follow a paper or an author, then you will receive Live Mail email alert for changes. 4. You can do it in a similar way on Goolge Scholar. Follow a keyword or a paper 1. Visit Web of Science http://apps.webofknowledge.com/ . 2. Search a paper tile, an author or a keyword. 3. You can creat an alert for the search. 4. Or Click an…
◊ Science / 2023-10-25
常用物理基本常数表 |物理常数|符号|最佳实验值|供计算用值| |::|::|::|::| | 真空中光速 | c | 299792458±1.2m·s^ 1^ | 3.00×108 m·s^ 1^ | | 引力常数 | G0 | (6.6720±0.0041)×10^ 11m3·s 2^ | 6.67×10^ 11^ m3·s^ 2^ | | 阿伏加德罗(Avogadro)常数 | N0 | (6.022045±0.000031) ×1023mol^ 1^ | 6.02×1023 mol^ 1^ | | 普适气体常数 …
◊ Science / 2023-10-25
Light Induced Ambient Degradation of Few Layer Black Phosphorus: Mechanism and Protection Zhou16ACIE Visual light(400nm 760nm) by E=h\nu=hc/\lambda, E_{visual}=1.63 \sim 3.1 eV !{width=100%} Fig. 1: The light induced ambient degradation process of phosphorene. Step I: O2^ ^ is generated through a charge transfer reaction under ambient light ( O_2+h\nu\rightarrowO_2^ +h^+ ; P and h+ stands for phosphorene and a hole, respectively); step II: O2^ ^ dissociates at the surface…
◊ Science / 2023-10-25
Band structure Plot fatband with P4vasp 1. Open P4vasp 2. Open vasprun.xml 3. Click Menu Electronic Local DOS+band control 4. Click Show Bands above the graph. 5. Focus on the control tab ElectronicControlApplet, fill element name (e.g., C) to Atom selection, select Oribital (e.g., pz) in Orbital selection part. And click Add new line. The symbol type and size could be…
◊ Science / 2023-10-25
| OS| Hyper| CPU/GPU| NP| impi| Vasp| LREAL| Clcok| Steps| Energy| TotalTime| |||||||||||| | 7.4| n| GPU/i7| 1| 5| 5.4.4| Auto| 2871.888s| 35| 150.5363| 766m(16c)| | 7.4| n| intel/E5| 16| 5| 5.4.4| False| 2490.956s| 29| 150.5301| 664m| | 7.4| y| intel/E5| 16| 5| 5.4.4| False| 3313.815s| 29| 150.5301| …
◊ Science / 2023-10-25
Cell Constraint for VASP Modify src/constr_cell_relax.F as follows, and recompile it. ```patch src/constr_cell_relax.F 2020 08 25 23:27:21.000000000 +0800 +++ ../vasp.6.1.2.ext/src/constr_cell_relax.F 2020 12 02 09:53:37.541195944 +0800 27,17 +27,47 SUBROUTINE CONSTR_CELL_RELAX(FCELL) USE prec REAL(q) FCELL(3,3) + INTEGER FIXCELL(3,3) ! added by Mu + LOGICAL FCEXIST !added by Mu + INTEGER I,J,IREADFIX ! added by Mu + SAVE…
◊ Science / 2023-10-25
Free Energy Correction from Phonopy) The free energies for the allotropes were also evaluated using quasiharmonic approximation (QHA) method implemented in Phonopy program Togo08PRB . They were calculated from 0 to 1000 K at ambient pressure as follows, F=U(V_0)+\frac{1}{2}\sum\limits_{\boldsymbol{q}\nu}\hbar\omega_{\boldsymbol{q}\nu}+k_BT\sum\limits_{\boldsymbol{q}\nu}\ln 1 \exp( \hbar\omega_{\boldsymbol{q}\nu}/k_BT) where U(V_0) is the ground state energy at the relaxed volume…
◊ Science / 2023-10-25
Determine U and J value U and J are screened Coulomb and exchange parameters The exchange J (typically of order ~1 eV Anisimov97JPCM ), though not as strong as that of U (about one tenth of U in magnitude), may also play an important role on band gaps Anisimov97JPCM . Calculating the Hubbard U by linear response method FROM MIT From http:/hjkgrp.mit.edu/content/calculating hubbard u Tuesday, May 31, 2011 If you you think you might be interested in carrying out DFT+U calculations…
◊ Science / 2023-10-25
Berry phase 计算铁电极化的步骤 confirmed by 大牛Ederer by fan_zhen from http://muchong.com/bbs/viewthread.php?tid=8575960&fpage=1&target=blank 四年之前曾经发帖求助Berry phase 如何计算铁电极化的问题，那个帖子之后有一些同行回帖或者短消息我， 抱歉我都没有回复， 主要是本人对小木虫使用很有限，而且功能不熟悉，每次登陆自己账户都是为了下载资源，之后匆匆下线。 今天为了回馈多年来小…
◊ Science / 2023-10-25
definition 结构有序 二维平面生长 第三维度超薄 单层未必最好，也许几层更佳 Graphene family: Graphene, Fluorographene, graphene oxide hBN white graphene BCN, g CN X enes (silicene. germanene. stanene) borophene. phosphorene, single element 2D materials 2D chalcogenfdes MoS2, WS2, MoSe2, WSe Semiconducting dichalcogenides: MoTe2, WTe2, ZrS2, ZrSe2 and so on Metallic dichalcogenides: NbSe2, NbS2, TaSe TiS2, NiSe2 and so on Layered…
◊ Science / 2023-10-25
AdNDP 优化和频率计算 B4.square.gjf文件： sh %nprocshared=16 %mem=16GB %chk=B4.chk p opt freq b3lyp/6 31g B4 0 1 B 1.21435106 0.69628856 0.10869034 B 0.36399099 1.17989093 0.17470963 B 1.35821264 1.03729467 0.15887841 B 0.51861172 0.54166004 0.15688456 g09 B4.square.gjf B4.square.log,生成B4.square.log文件，在ResultsSummary中看总能量，对称性，是否有虚頻…
◊ Science / 2023-10-25
Variables && Built in Functions ```c const int ledPin = 13; int ledState = LOW; // led状态，亮或者灭，可以修改 long previousMillis = 0; // 存储最后一次的led状态 unsigned long currentMillis = millis(); int ledPins = { 0,1,2, 3, 4, 5, 6, 7, }; // 对应的led引脚 pinMode(LED, OUTPUT); pinMode(pushButton, INPUT); // 独立模块LY 51S开发板上独立按键K1 K8都可以使用。 digitalWrite(LED, HIGH); // 初始化串口…
◊ Science / 2023-10-25
◊ Science / 2023-10-25
AWK的输出 简单输出 sh $ netstat|head 5|awk '{print $1, $4}' Active (w/o Proto Local tcp amd10:34315 tcp amd10:49829 tcp amd10:47962 $ echo "bbbb ccc"| awk '{print $1}' $ cat a.dat|awk '{print $1, $4}' $ awk '{print $1, $4}' a.dat 其中单引号中的被大括号括着的就是awk的语句，注意，其只能被单引号包含(gawk for windows 是双引号)。 其中的$1..$n表示第几例。注：$0表示整个行 格式化输出 和C语言的printf没什么两样 …
◊ Science / 2023-10-25
High symmetry K points 1. From Bilbao Crystallographic Server. 2. From Materiasl Studio. 3. From Aconvasp. 4. From my Program vsym.x(not fully tested yet). Fat Band 1. Could be generated by LOBSTER. 2. by my script vpro2bnd. d band center Kitchin04JCP http://mob.muchong.com/mip/html/201407/7649565.html $$d=\frac{{ }^{E_F}f(PDOS_d)EdE}{_{…
◊ Science / 2023-10-25
Li Ion Voltage Aydinol97PRB The equilibrium voltage difference between the two electrodes, also referred to as the open circuit voltage (OCV), depends on the difference of the Li chemical potential between the anode and cathode V(x)= \frac{\mu_{Li}^{cathode} \mu_{Li}^{anode}}{zF} \ (1) where F is the Faraday constant (96485.33289(59) C mol−1) and z is the charge (in electrons) transported by lithium in the electrolyte. In most nonelectronically conducting electrolytes z=1 for Li…
◊ Science / 2023-10-25
硼的同素异形体(维基百科) 硼 {.underline}有多种 同素异形体 {.underline}，包括 晶体 {.underline}和 无定形体 {.underline}。现已知（已制备）的结晶状硼有α菱面体硼晶、β菱面体硼晶以及β四方硼晶；此外，在某些特定情况下，α四方硼晶、γ正交硼晶等同素异形体结构也能被制备出来。非结晶体的形式有两种已知，一种为精细粉末，另外一种为玻璃状的固体 1 (cite_note…
◊ Science / 2023-10-25
Install pass,intel2015 sh ./configure FC=mpiifort FCFLAGS=" O2 openmp" FCFLAGS=" O2 openmp" with ext linalg=" mkl=parallel" pass,intel2015+openmpi1.6 sh ./configure FC=mpif90 FCFLAGS=" O2 openmp" FCFLAGS=" O2 openmp" with ext linalg=" mkl=parallel" pass,openmpi1.6+ifort11+icc11 sh ./configure FC=mpif90 CC=icc FCFLAGS=" O2 openmp" prefix=/home/ywmu/.soft/bigdft/ompi1.6 enable minima hopping enable mpi with ext linalg=" mkl=parallel" …
◊ Science / 2023-10-25
COOP and COHP Both COOP (crystal orbital overlap population) and COHP (crystal orbital Hamilton population) are partitioning methods for analyzing the (k dependent) wavefunction. While COOP partitions the electron number, COHP partitions the band structure energy. As a consequence, if you calculate the energy integral of a COOP curve, you get a number of electrons (like in the Mulliken scheme); if you integrate a COHP curve, you get an energy value that hints toward the bond strength. 使…
◊ Science / 2023-10-25
Tabs in CASTEP Setup Main Task: NSW, IBRION Quality: PREC Functional: GGA Spin Polarized: ISPIN, MAGMOM LDA+U: LDAU (暂定) Charge: NELECT=N(中性）+charge, N(中性）有POTCAR得出 More OPt Optimize Cell: ISIF Energy:EDIFFG( 0) Max Force: EDIFFG( 0) Max Displament: POTIM Option Algorithm: IBRION MD Ensemble (NVE/NVT): TEBEG,TEEND,SMASS Timestep: POTIM Simulation Time: NSWPOTIM Electronic Main Energy Cutoff: ENCUT (受PREC控制，默认值从POTCAR读取) SCF…
◊ Science / 2023-10-25
Sites Montejano Carrizales97NM | | CO| Ico| BCC| SC| |::|::|::|::|::| | N |10\nu^3/3+5\nu^2+11\nu/3+1 |10\nu^3/3+5\nu^2+11\nu/3+1|(2\nu+1)(\nu^2+\nu+1)|(2\nu+1)^3 | | N_{\sigma}|10\nu^2+2 | 10\nu^2+2| 6\nu^2+2 | 24\nu^2+2| | D | N_{\sigma}/N | N_{\sigma}/N|N_{\sigma}/N|N_{\sigma}/N| |N_S| 6(\nu 1)^2 | | 6(\nu 1)^2 | 6(2\nu 1)^2 | |R_S^p | \nu(\nu+2)/8 | | \nu(\nu+2)/8 | \nu(\nu+1)/2 | |R_S^i |$(^2…