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Ab initio Calculations Using Wien2k Code

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How to do volume optimization of tetragonal structure with the package tetrag_ac_V6.2


The package works as in the following chart:


 To download the package click on the link below:


Extract the compressed file in the home repertory ( for example)

cd ~
tar xvf  tetrag_ac_v6.2.tar

Installation: in the repertory  "tetrag_ac_v6.2"

chmod +x install_ac
./install_ac

Execution: we will use the example of BeZnTe

To download the struct file click on the link below:

BeZnTe.struct

To exexute the package change to the working repertory and run the following commands:

- tetra_ac_lapw   ----> to do initialization (2 types of initializations)
                         and optimization 
- ana_ac        -----> to analyze and plot the results

NB: For more details check the 2 videos:




  

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2 Comments

  1. slm alikom, how to do optimization for trigonal structures ? thank you

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  2. plz sir where are the videos?

    ReplyDelete