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UJM's user avatar
UJM
  • Member for 3 years, 9 months
  • Last seen more than 1 year ago
  • Varanasi, Uttar Pradesh, India
21 votes
4 answers
3k views

Is it possible to calculate the Curie temperature for magnetic systems?

14 votes
1 answer
3k views

How to do spin polarization calculations using Quantum ESPRESSO?

13 votes
1 answer
876 views

Si energy band values are not matching with literature values

13 votes
5 answers
9k views

How to know optimal K-points grid values for good DFT calculation?

13 votes
2 answers
1k views

Getting different total magnetic moment in 'scf' and 'vc-relax' calculations in Quantum ESPRESSO

12 votes
2 answers
2k views

How to choose pseudopotential for DFT calculations in Quantum ESPRESSO?

11 votes
2 answers
2k views

Plotting density of states of Fe(BCC) using Quantum ESPRESSO

11 votes
2 answers
1k views

Is there an energy gap correction factor that needs to be used in DFT calculations?

11 votes
1 answer
685 views

Does the spin polarised DFT calculation mean broken time reversal symmetry?

10 votes
1 answer
946 views

Error in nscf calculation while considering Spin Orbit Coupling in Quantum ESPRESSO

10 votes
1 answer
6k views

What is the physical meaning of occupations='smearing' in Quantum ESPRESSO?

9 votes
2 answers
3k views

Pressure applied DFT calculations in Quantum ESPRESSO

9 votes
1 answer
1k views

Spin polarized DFT calculation in Quantum ESPRESSO

8 votes
1 answer
87 views

How to predict new Half Metallic materials with higher degree of spin polarization?

8 votes
1 answer
892 views

Can I run an nscf calculation in Quantum ESPRESSO with disk_io='none'?

8 votes
1 answer
682 views

Why volume of unit cell is not the same as cubing the lattice constant?

8 votes
1 answer
624 views

How to change the magnetization direction in Quantum ESPRESSO?

8 votes
1 answer
2k views

How to select the projections and inner/outer window for Wannier90 calculations?

7 votes
1 answer
3k views

How to choose starting magnetization while doing spin polarised calculation in Quantum ESPRESSO?

6 votes
0 answers
337 views

How to plot Berry curvature flux by considering plane in momentum space? [closed]

6 votes
0 answers
88 views

What computational steps needed to characterize the Weyl points? [closed]

6 votes
0 answers
204 views

How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone? [closed]

6 votes
1 answer
615 views

How to construct thin film structure of desired thickness in quantum espresso?

2 votes
0 answers
271 views

Confusion in primitive, conventional and supercell crystal structure [closed]