Skip to content

BragitOff.com

READ-LEARN-BRAG!

  • Archives
  • Compu geek
    • Android Studio
    • C Programs
      • Miscellaneous
      • Matrix Operations
      • Numerical Integration
      • Ordinary Differential Equations
      • Plots and Graphs
      • Random Numbers
      • Root Finding
      • Series Sum
    • C++ Programming
    • Scilab
    • Microprocessor 8085 Programming
    • Quantum Espresso
    • Web Publishing
    • Hacking
  • Physics
    • Digital Electronics
    • General Theory of Relativity
    • Lab Manual
    • Nanoscience and Nanotechnology
    • Numerical Analysis Programming
    • Numerical Analysis Theory
    • Physicists Bios
    • Popular Queries of Physics Students
    • Quantum Mechanics
    • Quantum Field Theory
    • Viva Questions
  • My Blog
  • Word-a-Geek
    • GRE/CAT Word List
    • Pictionary
    • Visual Dictionary
    • Word Power
  • DU Exclusive
    • College Rankings
    • DU News
    • Previous Year Question Papers
      • BMS Previous Year Papers
      • Botany (H) Previous Year Papers
      • Chemistry Hons Previous Year Question Papers
      • Commerce Previous Year Papers
      • Computer Sc. Hons. Previous Year Papers
      • Electronics (H) Previous Year Papers
      • English Honors Previous Year Question Papers
      • Math Honors Previous Year Question Papers
      • Physics Honors Previous Year Question Papers
      • Zoology Hons. Previous Year Papers
    • M.Sc Physics
      • Question Papers (Msc Physics)
      • Tutorials (Msc Physics)
  • DFT
    • DFT Simulations Database
    • Quantum Espresso
  • CrysX
    • CrysX: Crystallographic Tools
      • CrysX – Documentation
    • CrysX – 3D Viewer
      • CrysX-3D Viewer Documentation
      • CrysX – 3D Viewer Privacy Policy
    • CrysX – AR Documentation
    • CrysX-AR Privacy Policy

Category: DFT

Posts on Density Functional Theory(DFT) and Quantum Espresso

Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

DFT Quantum EspressoMar 31, 2019Jun 19, 2019 Manas Sharma

Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…

Read More

Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

DFT Numerical Analysis Programming Numerical Analysis Theory Quantum EspressoNov 2, 2018Nov 2, 2018 Manas Sharma

So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…

Read More

Atomic Form Factor Calculator and Table

DFT Miscellaneous Nanoscience and NanotechnologyOct 19, 2018Oct 26, 2018 Manas Sharma

If you follow my blog, then you’d probably remember how I tried to write a powder X-Ray diffraction (XRD) pattern simulator quite a…

Read More

Bulk Modulus calculation using Quantum ESPRESSO

DFT Quantum EspressoOct 16, 2018Oct 16, 2018 Manas Sharma

Tutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…

Read More

How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]

DFT Quantum EspressoFeb 10, 2018 Manas Sharma

One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…

Read More

TiO2 (Rutile) – DFT Study

DFT Simulations DatabaseDec 30, 2017Dec 30, 2017 Manas Sharma

Crystal Structure: CIF Source: Meagher E P, Lager G A The Canadian Mineralogist 17 (1979) 77-85 Polyhedral thermal expansion in the TiO2 polymorphs:…

Read More

CdTe (zinc blende) – DFT Study

DFT Simulations DatabaseDec 28, 2017Dec 28, 2017 Manas Sharma

Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 85-237 Second edition. Interscience Publishers, New York, New York Note: ZnS…

Read More

CdSe (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 27, 2017Dec 27, 2017 Manas Sharma

Crystal Structure: CIF Source: Wyckoff, R. W. G. Second edition. Interscience Publishers, New York, New York Note: wurtzite structure Crystal Structures, 1963, 1,…

Read More

ZnS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…

Read More

ZnS (cubic) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…

Read More

Posts navigation

1 2 Next

Follow us on FB

Follow us on FB

Latest Articles

  • 3D Trajectory Animated using Matplotlib (Python)
    Oct 31, 2020
  • 3D Line or Scatter plot using Matplotlib (Python) [3D Chart]
    Oct 31, 2020
  • Animated plots using Matplotlib (Python) [SINE WAVE ANIMATION]
    Oct 31, 2020
  • Performing SYMBOLIC/ANALYTICAL Integration or Differentiation using PYTHON [TUTORIAL]
    Aug 20, 2019
  • Solving a System of Linear Equations using Python
    Aug 19, 2019
  • Matrix Operations in Python using SciPy
    Aug 19, 2019

SUBSCRIBE ON YOUTUBE

Get the official BragitOff App

Get it on Google Play

Currently Reading

Privacy & Cookies: This site uses cookies. By continuing to use this website, you agree to their use.
To find out more, including how to control cookies, see here: Cookie Policy

Ask a question on our forum

  • About
  • Policies
  • Apps

Alexa Rank-Help us : Write a review about us

Social

  • View ducktape07’s profile on Facebook
  • View manassharma07’s profile on Twitter
  • View ducktape07’s profile on Instagram
  • View manassharma24059a12a’s profile on LinkedIn
  • View manassharma100’s profile on YouTube
  • View manassharma07’s profile on Google+
  • View manassharma07’s profile on WordPress.org

SUBSCRIBE ON YOUTUBE

Get the official BragitOff App

Get it on Google Play
Powered by Nevler. © 2021 BragitOff.com. All Rights Reserved.