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Ab initio Calculations Using Wien2k Code

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How to plot electron density using Vesta program?



There are many ways to plot electron density as it's mentioned at the following link:

https://wien2k-algerien1970.blogspot.com/2019/01/how-to-plot-contour-plot-of-electron.html


Another way to plot the elctron density is to use the Vesta program which you can download it from the following link:

https://materials-sciences-algerien1970.blogspot.com/2017/11/the-software-of-crystal-structure-vesta.html


We need a script a script developped by M. Arai which is written in python language.and needs the use of case.rho file tcreated by wien2k. The script is called "wien2python.py".


Procedure:


1- Download and nstall the script as follows:

Save the wien2venus.py as "wien2venus.py" and executes following command;
   % chmod +x wien2venus.py
   
You must put "wien2kvenus.py" in a directory included in PATH.

2- Execute the script as follows:

After you finish the SCF calculation by WIEN2k, you must execute following command in the directory with case.struct and case.clmsum.
    % wien2venus.py 50 50 50

(or)
    % python wien2venus.py 50 50 50
Command line options "50 50 50" indicate the numbers of grid points along conventional primitive vectors.  change these number appropriately.
For other options, please see output of "wien2venus.py -h"
ust mThe wien2venus.py generates "case.rho3d" which can be used as an input file for VESTA. (For VENUS, you must rename case.rho3d to case.rho)

 3- How do the script work?

It would be desirable to modify "lapw5" so that it can output three-dimensional charge densities. But it is beyond my ability. So, I make a python script "wien2venus.py". The script makes three-dimensional charge densities by executing "lapw5" sequentially.
The wien2venus.py generates input file "case.in5" and executes lapw5 on different two-dimensional planes. The input files and charge densities files are renamed to case.in5.0000, case.in5.0001, case.in5.0002, ..., and case.rho.0000, case.rho.0001, case.rho.0002 ... 
After the series of executions finish, the charge densities in case.rho.* are collected into a file "case.rho" which can be used as a input file of VENUS. The case.in5.* and case.rho.* is removed. If you put "-p" option on command line, the intermediate files "case.rho.*" will be preserved.


Reference: https://www.nims.go.jp/cmsc/staff/arai/wien/venus.html

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