Tutorial of Practice #3 - DOS, band structure, wave function -

Slides:

Advertisements

Similar presentations

ATMO5332 WRF-ARW Tutorial 0.01”.

Advertisements

antechamber: strange molecules get parameter files

The H 2 molecule without convergence studies Objectives: - the (pseudo)total energy - the bond length r HH Acknowledgment: exercise inspired on the first.

Analyzing MD Results. Extracting system properties from the data written to the mdout files MD information is written in the form: NSTEP = 100 TIME(PS)

DFT Calculations Shaun Swanson.

Meeting 31, April 7 th Theory: ZnTe, ZnSe dispersion curves.

More Linear Regression Outliers, Influential Points, and Confidence Interval Construction.

Javier Junquera Exercises on basis set generation Increasing the angular flexibility: polarization orbitals.

MASTANI 2014 DAY 2 – exercise 3 scf and band structure calculations for Cu (metal) Madhura Marathe No input files available, but should be generated for.

Prepare a CoreView Project for In-Line Process Measurement Date: Octobre2014.

NdnSIM Tutorial.

Network for Computational Nanotechnology (NCN) Purdue, Norfolk State, Northwestern, MIT, Molecular Foundry, UC Berkeley, Univ. of Illinois, UTEP DFT Calculations.

LATTICE TECHNOLOGY, INC. For Version 10.0 and later XVL Web Master Advanced Tutorial For Version 10.0 and later.

VIRTUAL NANOLAB BY QUANTUMWISE

Three Dimensional Plots of Smoothed Bivariate Distributions Smoothing using Rectangular Kernel Preparing Data for Import to Mathematica Starting and Using.

The H 2 O molecule: converging the size of the simulation box Objectives - study the convergence of the properties with the size of the unit cell.

Introduction to Applets CS 3505 Client Side Scripting with applets.

TransAT Tutorial Particle Tracking July 2015 ASCOMP

Launch SpecE8 and React from GSS. You can use the chemical analyses in a GSS data sheet to set up and run SpecE8 and React calculations. Analysis → Launch…

Command Prompt Chapter 10 Introduction to Batch Files Richard Goldman February 7, 2000.

Matlab Basics Tutorial. Vectors Let's start off by creating something simple, like a vector. Enter each element of the vector (separated by a space) between.

VIRTUAL NANOLAB BY QUANTUMWISE

QualNet Tutorial Yi Zheng.

USING FREE GEOCHEMICAL SOFTWARE FROM THE U.S. GEOLOGICAL SURVEY DEVIN CASTENDYK STATE UNIVERSITY OF NEW YORK, ONEONTA

- Compute and analyze the band structure of an ionic solid

FusionInspector & FusionInspectorWeb Galaxy-integration.

Sequence Automation. 2 In This Section, We Will Discuss:  How to set up a sequence.  How to perform automated recalibrations.  How to do bracketing.

Network for Computational Nanotechnology (NCN) SungGeun Kim Purdue, Norfolk State, Northwestern, MIT, Molecular Foundry, UC Berkeley, Univ. of Illinois,

Calculation for XANES and XAFS: Part II. Density Functional Theory Y. M. Yiu Sham’s Group Meeting (Nov. 6, 2013)

Tutorial: Quasiparticle and Optical Excitation Energies of the Benzene Molecule Sahar Sharifzadeh Molecular Foundry, LBNL /global/project/projectdirs/m1694/BGW-2013/7-benzene.

TBPW: A Modular Framework for Pedagogical Electronic Structure Codes Todd D. Beaudet, Dyutiman Das, Nichols A. Romero, William D. Mattson, Jeongnim Kim.

Chapter 14: Files and Streams. 2Microsoft Visual C# 2012, Fifth Edition Files and the File and Directory Classes Temporary storage – Usually called computer.

Productivity. Calculating productivity Total output Total input Chocolate wave factory has 3000 waves 10 workers 300 waves per worker.

How to generate a mixed pseudopotential Objectives Generate a mixed pseudopotential to be used in the Virtual Crystal Approximation or in simulations at.

CENG 476 Projects 2014 (10’th November 2014) 1. Projects One problem for each student One problem for each student 2.

TransAT Tutorial Separation of Oil, Gas & Water July 2015 ASCOMP

Parameter Study Principles & Practices. Outline Data Model of the PS Part I Simple PS –Generating simple PS Workflow by introducing PS Input port – using.

Before Beginning – Must copy over the p4p file – Enter../xl.p4p. – Enter../xl.hkl. – Do ls to see the files are there – Since the.p4p file has been created.

Javier Junquera How to compute the projected density of states (PDOS)

Plotting the charge density of bulk Si

TransAT Tutorial Dam Break June 2015 ASCOMP

The Nuts and Bolts of First-Principles Simulation Durham, 6th-13th December : Testing Testing. Basic procedure to “validate” calculations CASTEP.

TransAT Tutorial Flow over a Cylinder (Re=150) June 2015 ASCOMP

Transient thermal + fatigue analysis in ASONIKA. Specify a name for the project.

Practice #3: Electronic structure

XSPECTRA A tool for X-ray absorption spectra (XAS) calculations C. Gougoussis, M. Calandra, A. P. Seitsonen, and F. Mauri Phys. Rev. B 80, (2009)

Practice #4: defect NST551 TA : Lee Jounghee

Tutorial of Practice #4 - Supercell & Defect formation energy -

How to prepare the interface between siesta and wannier90

Practice #2: Solid Yong-Hyun Kim NST551.

Visualizing the results o Require the same input file o Final coordinate:  Required: input, CONTCAR  $contcar.x  $xmakemol –f contcar.xyz o Relaxation.

Practice #2: Solid Yong-Hyun Kim NST551.

TransAT Tutorial Backward Step May 2015 ASCOMP

Quantum Espresso code

How to plot fat bands with siesta

Band structure of a cubic perovskite oxide:

Band Structure Lab with NEMO5 Yi Shen, Nicolás Esquivel Camacho, Michael Povolotskyi ,and Gerhard Klimeck Approach: The communication between Rappture.

Density functional theory in practice 2/2

Population Projections Workshop

Managing results files

How to plot the Fermi surface using siesta and wannier90

Tutorial - Practice #2 - QnMSG Yong-Hyun Kim.

Introduction to Quantum ESPRESSO and Computer System

Ning Shen and Jorge O. Sofo,

GROpt.m (1) Copy the 7 files from GRopt.zip into one directory.

Using AMOS With SPSS Files.

Theory- Si an exploration of what is a bond via charge density.

The trace of a reaction path calculated in React can be overlain on Act2 or Tact diagrams.

Topics Introduction to File Input and Output

Compile and run c files.

Presentation transcript:

Tutorial of Practice #3 - DOS, band structure, wave function - QnMSG Yong-Hyun Kim

Density Of States (DOS) 1. Run self-consistent calculation and then run non-self-consistent calculation. When run non-self-consistent calculation, change several parameter as follows: - calculation=“nscf” in CONTROL namelist - nbnd=8 (4 valence + 4 conduction) in SYSTEM namelist - Increase the k-points 2. The program dos.x is to calculate the DOS. Structure of input data is as follows: - The detail things about input parameter are in ref. - dos.in - 3. Run dos.x - /opt/espresso-5.0.1/bin/dos.x < dos.in > dos.out 4. After run dos.x, the file dos.dat is generated. 5. Visualize the DOS by gnuplot. ref) http://stuff.mit.edu/afs/athena/software/espresso_v4.3.2/i386_deb50/espresso-4.3.2/Doc/INPUT_DOS.html

Density Of States (DOS) 1. Graphene 2. Silicon

Band structure Cell parameter the number of grid high symmetry points 1. Run self-consistent calculation and then for band calculation, we have to specify the k-points path. The program kpath.pl is to specify the k-points path. Input file of kpath.pl is as follows: Cell parameter high symmetry points the number of grid 3. Run kpath.pl - kpath.pl (input file) 4. After run kpath.pl, the file kpoint.dat is generated. 5. Copy the content in kpoint.dat and then paste in the K_POINTS namelist. 6. Before run non-self-consistent band calculation, change several parameter as follows: - calculation=“bands” in CONTROL namelist - verbosity = ‘high’ in CONTROL namelist - nbnd=8 (4 valence + 4 conduction) in SYSTEM namelist

Band structure 7. Run non-self-consistent band calculation. - /opt/espresso-5.0.1/bin/pw.x < input file > output file 8. The program bands.pl is to calculate the band structure. Run the bands.pl - bands.pl (output file) 9. After run the bands.pl, bands.dat is generated. 10. Visualize band structure to use bands.dat by gnuplot. - Graphene - - Silicon -

Wave function 1. Run self-consistent calculation. 2. The program pp.x is to calculate wave function and charge density. Structure of input data is as follows: - The detail things about input parameter is in ref. prefix: prefix of files saved by program pw.x outdir: temporary directory where pw.x files resides filplot: file “fileplot” contains the quantity selected by plot_num plot_num: selects what to save in filplot kpoint: k-point to be plotted kband: band to be plotted nfile: the number of data files iflag: the types of plot output_format: plot format fileout: name of the file to which the plot is written 3. Run pp.x - /opt/espresso-5.0.1/bin/pp.x < input file > output file 4. After run pp.x, the file which is xsf format is generated. 5. Visualize wavefuction by VESTA. ref) http://stuff.mit.edu/afs/athena/software/espresso_v4.3.2/i386_deb50/espresso-4.3.2/Doc/INPUT_PP.html

Wave function 1. Graphene 2. Silicon k= (0.0625, 0.1804, -0.1), E= -8.0420 eV k= (0.625, 0.125, 0.125), E= 3.8684 eV k= (0.3125, -0.5413, -0.1), E= -1.6950 eV k= (-0.875, 0.125, 0.125), E= 6.9782 eV

VESTA 1. To see the wavefuction, the program VESTA has to be used. 2. Run the VESTA and open the file. The detail things are in ref. ref) http://jp-minerals.org/vesta/en/