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Ab initio Calculations Using Q-Espresso Code

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cif to quantum espresso input file online converter

Convert .cif-file to pw.x-input file

N. B.: Convert to pw.x input file with format ibrav=0.

Cif file usually are unit-cells, but they are primitive cells sometimes.
Use FindPrim (recomment) or Unit2Prim to convert to primitive. Use Prim2Unit to convert to unit cell.



 

 To use the tool check the following link:

  http://www.densityflow.com/en/cif2qe.php


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