Oct 04, 2021
# 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,…
Oct 04, 2021
# 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 …
Oct 04, 2021
# 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…
Oct 04, 2021
# 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…
Oct 04, 2021
# 硼的同素异形体(维基百科) 硼有多种同素异形体，包括晶体和无定形体。现已知（已制备）的结晶状硼有α�…
Oct 04, 2021
# Install ## pass,intel2015 sh ./configure FC=mpiifort FCFLAGS="-O2 -openmp" FCFLAGS="-O2 -openmp" -with-ext-linalg="-mkl=parallel" ## pass,intel2015+openmpi1.6 ```sh ./configure…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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�…
Oct 04, 2021
# Sites[Montejano-Carrizales97NM] | | CO| Ico| BCC| SC| |::|::|::|::|::| | N |10\nu^3/3+5\nu^2+11\nu/3+1…
Oct 04, 2021
# 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�…
Oct 04, 2021
# 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"…
Oct 04, 2021
# Physical Constants From <https://physics.info/constants/> | Symbol | Name | Value | |::|::|::| | c | speed of light in a vacuum| 299,792,458 m/s | | G | gravitational…
Oct 04, 2021
# 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…
Oct 04, 2021
1. The exchange parameter was calculated from the energy difference between the ferromagnetic and antiferromagnetic states of a supercell with four adatoms[Zhou11JACS]. $$H(m)=-_{i,j}…
Oct 04, 2021
# 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)…
Oct 04, 2021
# Phonon Spectrum Zhang15PNASU Quantitatively, the frequency-wave vector relationship, in the vicinity of the \Gamma point, can be formulated (\omega<80 cm-1) as…
Oct 04, 2021
# 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….
Oct 04, 2021
《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�…
Oct 04, 2021
# 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…
Oct 04, 2021
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…
Oct 04, 2021
# 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…
Oct 04, 2021
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…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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 …
Oct 04, 2021
# Installtion ## download download lammps-16Mar18.tar.gz sh tar -xvf lammps-16Mar18.tar.gz cd lammps-16Mar18 ## libraries ```sh cd [root of lammps]/src ##to edit…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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 …
Oct 04, 2021
# 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%} �…
Oct 04, 2021
# 基本介绍 过渡金属碳化物和氮化物（MXenes）是一类二维（2D）无机化合物，是由几个原子层的过渡金属碳化物，氮化物或碳氮化物组成的材料。Ti3C2是�…
Oct 04, 2021
# 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…
Oct 04, 2021
# 基本介绍…
Oct 04, 2021
# 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�…
Oct 04, 2021
# 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…
Oct 04, 2021
[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)…
Oct 04, 2021
## 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…
Oct 04, 2021
# 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|…
Oct 04, 2021
# 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�…
Oct 04, 2021
# 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…
Oct 04, 2021
# Install gcc 7.5/openmpi 3.1.6/openblas 0.2.20 / scalapack 2.2 Downlad siesta from <https://gitlab.com/siesta-project/siesta> ``` tar -xvf siesta-4.1.5.tar.gz cd siesta-4.1.5.tar.gz mkdir bin cd…
Oct 04, 2021
# 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…
Oct 04, 2021
# 基本介绍 钙钛矿太阳能电池以其优异的能量转换效率，在光伏领域掀起了新的研究热潮。近几年，钙钛矿电池的光电转换效率逐步飞升，通过调整钙�…
Oct 04, 2021
# Installation ## Download Download SSAdNDP from <http://ion.chem.usu.edu/~boldyrev/ssadndp.php> ## Install New Periodic NBO ### New Periodic NBO (2015) Ref:…
Oct 04, 2021
# 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…
Oct 04, 2021
# Symmetry Operations Symmetry operations include the improper rotation, inversion operation, mirror plane, and rotation. Together, these operations create 32 crystal classes corresponding to the…
Oct 04, 2021
# 基本介绍…
Oct 04, 2021
# 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…
Oct 04, 2021
# Transition State in VASP VTST, CI-NEB[Henkelman00JCP] and SSNEB[Sheppard12JCP]. # Kinetics with Pressure[Zhang14JACS] The rate of the C monomer being captured can be roughly estimated as…
Oct 04, 2021
# 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 |…
Oct 04, 2021
# 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 …
Oct 04, 2021
# 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…
Oct 04, 2021
| OS| Hyper| CPU/GPU| NP| impi| Vasp| LREAL| Clcok| Steps| Energy| TotalTime| |||||||||||| | 7.4| n| GPU/i7| 1| 5| …
Oct 04, 2021
# 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 +++…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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: …
Oct 04, 2021
[转自：https://www.nsc.liu.se/~pla/blog/2013/02/04/qevasp-part1/
There are just a few implementations of the PAW method: <a…](vasp-pwscf.html)
Oct 04, 2021
# Unit for CHGCAR From VASP manual, CHGCAR: "This file contains the lattice vectors, atomic coordinates, the total charge density multiplied by the volume \rho(r)V_{cell} on the fine FFT-grid…
Oct 04, 2021
# 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…
Oct 04, 2021
# 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),…
Oct 04, 2021
# 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 …
Oct 04, 2021
# Install Plugins zotfile Better-bibtex shortdoi zutilo # Preference ## Main Sync: Login zotero account, enable Data syncing and set Sync automatically, Sync full-text context, Disable…