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epsilon02fft
  • Member for 3 years, 4 months
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10 votes
1 answer
1k views

Quantum espresso vs SIESTA

9 votes
2 answers
1k views

Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy

9 votes
5 answers
3k views

Is Ubuntu the best option for DFT calculations?

8 votes
1 answer
285 views

Do NSCF calculations on Supercell gives different band gap than the Unit Cell?

7 votes
1 answer
554 views

What parameters should be checked on both unit cell and super cell to make sure the calculations are going fine?

7 votes
2 answers
2k views

Meaning of lattice parameters in vc relax calculations

7 votes
1 answer
603 views

Error while installing ShengBTE

7 votes
1 answer
395 views

Formation Energy Calculations

6 votes
1 answer
208 views

BoltzTraP script works with which python version?

6 votes
1 answer
295 views

Lattice Thermal conductivity calculation error

6 votes
1 answer
346 views

What Wyckoff position to put in Input file of Unit Cell of TiCoSb?

6 votes
1 answer
64 views

Isolated atom calculation in Wien2k

5 votes
1 answer
182 views

Calculation of material properties

5 votes
1 answer
456 views

How to perform Strain induced properties in Quantum ESPRESSO?

4 votes
0 answers
158 views

Which researchers in electrical engineering do work related to DFT?

4 votes
1 answer
667 views

What is the difference between computation and simulation?

3 votes
1 answer
51 views

Help regarding SLME calculation

3 votes
0 answers
129 views

Zig zag straight lines bands from Quantum Espresso calculations [closed]

2 votes
0 answers
48 views

Phonon Angular Momentum

2 votes
0 answers
240 views

Phonon dispersion calculation error [closed]

2 votes
1 answer
596 views

Calculating Elastic constant using thermo_pw: What does frozen_ions mean?

1 vote
0 answers
42 views

Relax calculation in Wien2k