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Ab initio Calculations Using Q-Espresso Code

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Primitive-cell to Conventional-cell Converter





Note behind:
Upload pw.x input file of primitive cell. Choose the Bravais lattice type, which is the same with the ibrav in pw.x file of primitive cell when you use ibrav>0. If you set ibrav=0 in pw.x input file, the CELL_PARAMETERS should satisfy the form of v1,v2,v3 in INPUT_PW with ibrav>0. See table 2 for the matrix.

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Info: File fail to upload: 2


To use the tool check the following link:

http://www.densityflow.com/en/prim2unit.php

 

 

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