Ashique Lal's user avatar
Ashique Lal's user avatar
Ashique Lal's user avatar
Ashique Lal
  • Member for 3 years, 8 months
  • Last seen more than a month ago
21 votes
2 answers
6k views

What is the difference between Ultrasoft, ONCV and PAW Pseudopotentials? Which is better for a spin-orbit coupled calculation?

18 votes
2 answers
9k views

What is nscf calculation in Quantum ESPRESSO?

16 votes
4 answers
991 views

When do I use the lattice parameters obtained computationally vs experimentally?

11 votes
1 answer
686 views

How to calculate the potential in Hubbard-U correction and when to apply it?

11 votes
0 answers
132 views

Is it possible to calculate non-resonant Raman coefficient in Quantum ESPRESSO for systems that require smearing to converge?

11 votes
1 answer
1k views

How to calculate the energy of conduction band and valence band with respect to vacuum in quantum espresso?

10 votes
1 answer
1k views

How to apply solvent model in Quantum ESPRESSO?

10 votes
1 answer
2k views

How to model electric field in Quantum ESPRESSO?

9 votes
0 answers
108 views

How to calculate the thickness of the slab when simulating a bulk surface? [closed]

9 votes
1 answer
512 views

Spin polarized calculation gives different solution in SIESTA and Quantum ESPRESSO

9 votes
2 answers
990 views

How to obtain spin projected band structure for system with Spin Orbit Coupling?

8 votes
1 answer
460 views

How to run 2nd generation CPMD in CP2K?

7 votes
1 answer
313 views

Non-constant Vacuum potential

6 votes
1 answer
227 views

How better is PAW available in VASP when compared to that present in PS Library?

6 votes
1 answer
62 views

How to understand effect of increase in band gap generated away from Fermi energy on conductivity?

5 votes
1 answer
877 views

How to separate the band structure of different materials in heterostructures using Quantum ESPRESSO?

3 votes
1 answer
112 views

How to proceed with learning application of Machine Learning in material modelling?

3 votes
0 answers
117 views

What are the types of density matrix mixing methods?

1 vote
0 answers
61 views

Getting CP2K to print the COLVAR info [closed]

1 vote
0 answers
68 views

How to calculate constraint force for angle constraint in CP2K NVT MD simulation? [closed]