Anoop A Nair's user avatar
Anoop A Nair's user avatar
Anoop A Nair's user avatar
Anoop A Nair
  • Member for 3 years, 6 months
  • Last seen more than 1 year ago
14 votes
2 answers
3k views

When should spin polarized calculations be done?

14 votes
1 answer
1k views

How can I prove that a material is ferroelectric using DFT?

13 votes
3 answers
377 views

Are there any codes to study magnetic materials?

12 votes
1 answer
7k views

When should "vc-relax" be performed over "relax" calculations in Quantum ESPRESSO?

11 votes
1 answer
1k views

Is the "Final Magnetic moment" in the materials project repository same as the "total magnetization" value in Quantum ESPRESSO output files?

10 votes
2 answers
917 views

Should I do vc-relax with nspin=2 in Quantum Espresso for magnetic samples?

10 votes
1 answer
386 views

How to calculate the exchange matrix of a bilayer magentic system?

10 votes
2 answers
190 views

Can you list some useful code snippets for processing quantum ESPRESSO output files?

9 votes
1 answer
294 views

Which energy should I consider while trying to analyse the variation in transport coefficients with temperature?

9 votes
2 answers
599 views

How to visualize MuMax3 shapes?

9 votes
1 answer
3k views

How to use the ev.x tool in Quantum ESPRESSO?

9 votes
1 answer
441 views

How can I know if 3D aperiodic systems are not interacting with each other using Quantum ESPRESSO?

8 votes
1 answer
546 views

How to extract the Pressure, Energy and unit-cell volume from quantum ESPRESSO output file using bash script?

8 votes
1 answer
533 views

How to resolve the cif2cell TypeError?

7 votes
1 answer
781 views

Is it possible to simulate the Raman spectra via Molecular Dynamics (MD) using the GROMACS package?

7 votes
1 answer
87 views

How to calculate Transport coeffiecients for 0 D systems?

7 votes
0 answers
66 views

Is it necessary to terminate the surface ions in a quantum dot? [closed]

6 votes
1 answer
68 views

How can I assign spins to an non-planar Anti-Ferro Magnetic system (CoO in this case)?

6 votes
2 answers
672 views

How can I increase the default maximum limit on step size for convergence in quantum ESPRESSO?

6 votes
0 answers
317 views

Is there any way to simulate the Polarization vs Electric Field loop of BaTiO3 using Quantum ESPRESSO? [closed]

5 votes
1 answer
607 views

Is there a difference in performance when the symmetry is specified via ibrav in Quantum ESPRESSO?

4 votes
1 answer
580 views

How can I obtain seperate spin-up and spin-down bands while considering Spin Orbit Coupling in Quantum ESPRESSO?