Sak

Member for 10 months
Last seen more than a week ago

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quantum-espresso

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750 Rep.

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Questions

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Score Activity Newest Views

7

Extracting data from a file, using python or bash. Requesting help

Nov 10, 2022

6

Total number of electrons from DOS and PDOS - what's the theory behind it?

Nov 10, 2022

6

How to calculate the individual atomic charge from a cube file of charge density?

Dec 9, 2022

5

How may I run a .py file in a Jupyter notebook?

Dec 14, 2022

5

Bash script - making set of subdirectories according to some file names in the directory

Oct 22, 2022

Answers

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3

What are the freely available crystal-structure visualization softwares?

Dec 5, 2022

2

Optical Band gap determination from absorption coeffecient using DFT

Dec 7, 2022

1

Converged value of ecutwfc in Quantum Espresso

Dec 8, 2022

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atomic-simulation-environment

3

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1

post

crystal-structure

3

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1

post

software

3

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1

post

vesta

3

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1

post

quantum-espresso

1

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9

posts

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+50

How to use Multiwfn software (for charge density and ELF analysis)?

+30

Total number of electrons from DOS and PDOS - what's the theory behind it?

+10

2D charge density contour plot (how to get arbitrary 'Z' values in the plot using python)

+10

Could you please share a step by step to generate semicore pseudopotential? (for QUANTUM ESPRESSO)

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