Tools
How to use the PWTK package for multiple calculations
To download and install the PWTK package click on the following link: How to download and install PWTK package PWTK allows (re)assigning namelist …
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Tools
How to download and install PWTK package
1 What is PWTK PWTK stands for PW SCF T OOL K IT . PWTK is a Tcl scripting interface for Quantum ESPRESSO , aiming at providing a flexible …
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Tools
Generating k-point mesh tool
style="color: black;"> 2020/9/28 Update: Support ibrav=1~14, celldm input Based on PW/tools/kpoints.x. Brillouin zone 1 = cubic P…
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Tools
Finding primitive cell tool
Based on spglib . Input structure can be supercell or any other kind of unit cell. Upload file( pw.x-input,cif,POSCAR ): …
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Tools
Conventional-cell to primitive-cell Converter
Upload file(Unit cell, pw.x-input/POSCAR )： Choose Bravais lattice type: 1(cubic P) 2(fcc) 3(bcc) 4(…
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Tools
Primitive-cell to Conventional-cell Converter
Upload file(primitive-cell, pw.x-input/POSCAR )： Choose Bravais lattice type: 1(cubic P) 2(fcc) 3(bcc…
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Tools
bands.x tool of drawing
Upload the bands.x output file (specified by filband): Drawing parameters: has a band gap no band gap …
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Tools
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 primiti…
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Tools
Slab creator (tool to create slab structure online)
Upload file(Unit-cell，pw.x-input, POSCAR or cif): miller index h : k : l : nlayer: (integer) shiftz: vacuum(…
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Tools
Tool converting between different pw.x inputs
Cell setting ibrav=0 CELL_PARAMETERS( alat ) …
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Tools
Generate k-point path (in functional experimental value)
*********************************************************************************************** Brillouin zone 1 = cubic P (sc ) 2 = cubic F (fcc)…
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Tools
Quantum ESPRESSO input generator and structure visualizer
About the Quantum ESPRESSO input generator and structure visualizer This tool takes as input a c…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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