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3 Running

The document outlines the steps to run Phonopy, including creating supercells, running SCF calculations, collecting force sets, and post-processing. It provides command line instructions for each step, such as using 'phonopy --qe' for supercell creation and 'mpirun' for SCF calculations. The final step involves post-processing to analyze phonon bands and density of states.

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Altaf Husain
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5 views7 pages

3 Running

The document outlines the steps to run Phonopy, including creating supercells, running SCF calculations, collecting force sets, and post-processing. It provides command line instructions for each step, such as using 'phonopy --qe' for supercell creation and 'mpirun' for SCF calculations. The final step involves post-processing to analyze phonon bands and density of states.

Uploaded by

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

Phonopy !
How to Run

1. Create Supercells
2. Run SCF Calculation
3. Collect Forces
4. Post Processing

$ phonopy --qe [options] [arguments]


Step 1: Create Supercell

How to Run Step 2: Run SCF Calculations


Step 3: Collect Force Sets
Step 4: Post Processing

1. Read input.in and create supercells

$ phonopy --qe –d –-dim=“2 2 2” –c NaCl.in

quantum espresso displacement cell


dimension

supercell.in

NaCl.in phonopy -d

phonopy_disp.yaml
Step 1: Create Supercell

How to Run Step 2: Run SCF Calculations


Step 3: Collect Force Sets
Step 4: Post Processing

2. Running SCF calculation using QE


pwrun.sh

#!/bin/bash

for i in {001..002};
do
cat header.in supercell-$i.in > NaCl-$i.in;
mpirun -np 4 pw.x <NaCl-$i.in > NaCl-$i.out;
done

output/ About 3 hrs


input/
Running on
4 cores!
pw.x NaCl.out
NaCl.in
Step 1: Create Supercell

How to Run Step 2: Run SCF Calculations


Step 3: Collect Force Sets
Step 4: Post Processing

3. CollecJng FORCE_SETS using phonopy

$ phonopy --qe –f NaCl-{001..002}.out

force
SCF output files
output/

NaCl.out FORCE_SETS
phonopy -f

phonopy_disp.yaml
Step 1: Create Supercell

How to Run Step 2: Run SCF Calculations


Step 3: Collect Force Sets
Step 4: Post Processing

4. Post Processing

ph_dos

FORCE_SETS ph_bands free energy


NaCl.in

heat
thermal
capacity

entropy
To be continued…
Plot Phonon Bands & DOS

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