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DFT Calculation Workflow Guide

The document outlines the steps and commands for performing DFT calculations using specific input files for unit cell relaxation, super cell relaxation, and band structure analysis. It details the commands to be executed in sequence for each step, including the generation of density of states. The workflow includes both self-consistent field (scf) calculations and non-self-consistent field (nscf) calculations.

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nurealam1743phy
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8 views1 page

DFT Calculation Workflow Guide

The document outlines the steps and commands for performing DFT calculations using specific input files for unit cell relaxation, super cell relaxation, and band structure analysis. It details the commands to be executed in sequence for each step, including the generation of density of states. The workflow includes both self-consistent field (scf) calculations and non-self-consistent field (nscf) calculations.

Uploaded by

nurealam1743phy
Copyright
© All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd

DFT calculation

Workbench # Steps Commands

Unit cells relax Step 01 pw.x -i<[Link]>[Link]

Update the coordinates

Super cells relax and update the coordinates

Bands Step 01 pw.x -i<[Link]>[Link]

Step 02 pw.x -i<[Link]>[Link]

Step 03 pw.x -i<[Link]>[Link]

Step 04 bands.x -i<bands_up.in>bands_up.out

Step 05 bands.x -i<bands_down.in>bands_down.out

Bands Step 01 dos.x -i<[Link]>[Link]

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