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Sak
  • Member for 1 year, 7 months
  • Last seen more than a week ago
7 votes
3 answers
322 views

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

6 votes
1 answer
342 views

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

6 votes
1 answer
150 views

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

6 votes
2 answers
580 views

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

6 votes
2 answers
721 views

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

5 votes
0 answers
119 views

How to calculate the number of interstital electrons from Quantum Espresso charge density outputs? [closed]

5 votes
1 answer
158 views

Bader charge calculation in Quantum ESPRESSO DFT

5 votes
1 answer
4k views

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

4 votes
1 answer
237 views

Does integrating PDOS give total charge of a system?

4 votes
1 answer
371 views

Elastic Calculation and dipole tensor calculation using VASP

4 votes
1 answer
299 views

Is there any free software that helps to know specific charge densities or ELFs at any position of the material?

3 votes
0 answers
1k views

PDOS calculation with Quantum Espresso (need help for further analysis) [closed]

3 votes
0 answers
49 views

Is there any relation between electride and an electron localization function (ELF)?

2 votes
1 answer
173 views

Need help about how I can get/generate semicore pseudopotentials to be used in Quantum Espresso DFT?

2 votes
0 answers
106 views

|psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands: Quantum ESPRESSO [closed]

2 votes
1 answer
523 views

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

2 votes
0 answers
105 views

Calculating strain field. Need idea on how to do that [closed]

2 votes
1 answer
74 views

What is the basic equation for total charge calculation from a 3D cube file of charge density file?

2 votes
0 answers
50 views

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

1 vote
0 answers
186 views

How to perform Bader charge analysis in QUANTUM ESPRESSO? [closed]

1 vote
1 answer
86 views

Interstitial charge from a cube file: Need help in python coding

1 vote
1 answer
34 views

CIF file for Methyl Acrylate