Very interesting site of Dr Mohammad Abdur Rashid related to wien2k code

 

Mohammad Abdur Rashid, Ph.D.

Assistant Professor
Department of Physics
Jashore University of Science and Technology
Jashore 7408, Bangladesh 

 

 

WIEN2k Tutorials

Welcome, in this site you will get all video tutorials on WIEN2k prepared by Dr Mohammad Abdur Rashid. You can also access all the tutorials from YouTube playlist directly (available here). Topic wise tutorials and necessery scripts can be accessed from the list given below.

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Video Tutorials

• WT01: Generate, import and visualize structure using WIEN2k and XCrySDen [Video 10.5 min]
• WT02: Initialization and SCF calculation using PBE-GGA potential [Video 13.5 min]
• WT03: Volume Optimization with constant a:b:c ratio in WIEN2k [Video 13 min]
• WT04: SCF calculation using mBJ-LSDA potential with WIEN2k [Video 8.5 min]
• WT05: How to calculate optical properties with WIEN2k [Video 14 min]
• WT06: How to produce and customize band structure using WIEN2k [Video 12 min]
• WT07: Calculating DOS (density of states) and PDOS [Video 8.5 min]
• WT08: Analyze SCF file using w2web in WIEN2k [Video 14.5 min]
• WT09: Electron density plots using WIEN2k and XCrySDen [Video 10.5 min]
• WT10: Spin-polarization calculation for Heusler alloy using WIEN2k [Video 14.5 min]
• WT11: AFM (Antiferromagnetic) calculation using WIEN2k [Video 13 min]
• WT12: Calculation of Seebeck coefficient using BoltzTraP2 and WIEN2k [Video 13 min]
• WT13: How to plot xx, yy and zz components of Seebeck coefficient [Video 8.5 min]
• WT14: How to make supercell with WIEN2k | Introduce defect or doping [Video 10.5 min]
• WT15: c/a ratio optimization for hexagonal and tetragonal lattices [Video 8 min]
• WT16: How to calculate elastic constants with WIEN2k and IRelast [Video 16.5 min]
• WT17: SCF calculation using DFT+U method with WIEN2k | Hubbard model [Video 6.5 min]
• WT18: SCF calculation using onsite exact-exchange and hybrid functionals [Video 9.5 min]
• WT19: SCF calculation using full hybrid functional (unscreened and screened) [Video 12.5 min]
• WT20: Calculating DOS and PDOS with WIEN2k | Save plots in EPS and PNG format [Video 9 min]
• WT21: Calculating DOS and PDOS for spin polarized system [Video 11.5 min]
• WT22: SCF calculation, plot DOS, PDOS and band structure using YS-PBE0 (similar to HSE06) functional [Video 13 min]

Related Video

• RV01: Customize RAM and CPU core use in Ubuntu for WIEN2k [Video 8 min] [Description]
• RV02: Extract key information after SCF calculation in WIEN2k [Video 6.5 min]
• RV03: Gnuplot tutorial (Customized DOS and PDOS plot) [Video 16 min]
• RV04: Using external scripts [Video 9 min]
• RV05: Installing XCrySDen and enabling View Structure in w2web [Video 6 min]
• RV06: How to do parallel calculation in WIEN2k [Video 14.5 min]
• RV07: How to plot several curves together in a single graph using gnuplot [Video 11 min]

Video Tutorials [বাংলা]

• WTB01: Volume Optimization in WIEN2k [Video 15 min]
• WTB02: SCF calculation using PBE-GGA potential [Video 11 min]
• WTB03: SCF calculation using mBJ-LSDA potential [Video 6 min]
• WTB04: Optical properties in WIEN2k [Video 10.5 min]
• WTB05: Customize band structure plot in WIEN2k [Video 8 min]
• WTB06: Introduction of Defect or Doping in Crystal [Video 13.5 min]
• WTB07: Choose minimum energy structure after volume optimization [Video 8 min]

Scripts

• WS01: To save results of volume optimization with constant a:b:c ratio [Script]
• WS02: To save results after SCF calculation [Script]
• WS03: To perform SCF calculation with mBJ-LSDA potential [Script]
• WS04: To plot results from OPTIC (optical properties) [Script]
• WS05: To extract key information from SCF file [script]
• WS06: Gnuplot script used in video RV03 [script]
• WS07: Plotting energy convergence graph [script]
• WS08: Installing XCrySDen and enabling View Structure in w2web [script]
• WS09: To change OMP_NUM_THREADS value [script]
• WS10: Plot xx, yy and zz components of Seebeck coefficient [script]
• WS11: To save results of c/a ratio optimization with constant volume [script]
• WS12: To calculate and plot DOS and PDOS [script]
• WS13: To plot several lines/curves in a single graph [script]

Note: These scripts are free; you can redistribute them and/or modify them under the terms of the GNU General Public License. These scripts are distributed in the hope that they will be helpful, but WITHOUT ANY WARRANTY OF FITNESS FOR A PARTICULAR PURPOSE.

Installing BoltzTraP2

• BoltzTraP2 official website
• The way I installed BoltzTraP2 in Ubuntu 16.04
• Integrating BoltzTraP2 with WIEN2k 19.1

Contact

• 
  
• Dr. Mohammad Abdur Rashid
• Assistant Professor
• Department of Physics
• Jashore University of Science and Technology
• Jashore 7408, Bangladesh
• Email: rashid@just.edu.bd

NB: If you are writing for a query related to calculations with WIEN2k please include an appropriate subject and your name, affiliation in the body. Also please include details of the query in the body and if possible attach a screenshot of the problem you are facing. It is extremely necessary to have details of the problem for me to suggest a possible solution.