Hitanshu Sachania's user avatar
Hitanshu Sachania's user avatar
Hitanshu Sachania's user avatar
Hitanshu Sachania
  • Member for 3 years, 10 months
  • Last seen more than a month ago
19 votes
1 answer
644 views

What do phonon dispersion (or lattice dynamics) studies include?

19 votes
1 answer
4k views

What do negative phonon frequencies signify?

17 votes
2 answers
743 views

On the nature of zero-point energy (ZPE)

16 votes
1 answer
174 views

k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms

15 votes
2 answers
1k views

What does it mean to say a material is 'anharmonic'?

14 votes
0 answers
198 views

How to differentiate similar clusters in the mcsqs output in ATAT? [closed]

14 votes
3 answers
2k views

Determining Fermi energy in density functional theory

14 votes
1 answer
585 views

Suggestions for a good crystal structure visualization workflow

13 votes
2 answers
354 views

Can we do anything to reduce the number of displacements in a frozen phonon lattice dynamics study?

13 votes
1 answer
187 views

Phonon density of states in statistical thermodynamics

13 votes
3 answers
640 views

Ion-ion interaction potential in Kohn-Sham DFT

12 votes
1 answer
233 views

Finite temperature crystal structure prediction

12 votes
0 answers
155 views

Correlation Functions in the Cluster Variation Method [closed]

12 votes
2 answers
271 views

Permissible amount of forces on ions in a relaxed structure

11 votes
2 answers
763 views

Which properties of a material calculated using density functional theory are affected by smearing?

11 votes
2 answers
992 views

Effect of ISYM tag on Partial Density of States (VASP version < 6)

11 votes
2 answers
470 views

Lattice representation: change of unit cell

11 votes
1 answer
254 views

How would one find a material's equilibrium structure at any specific temperature?

10 votes
1 answer
232 views

Is it okay to take a cubic Monkhorst-Pack k-mesh for a non-cubic supercell in a DFT calculation?

10 votes
2 answers
252 views

Validity of interpolation for density of states?

10 votes
2 answers
573 views

Spin orbit coupling from spin polarized density of states?

10 votes
2 answers
340 views

What are the pitfalls of calculating band gaps via density functional theory?

10 votes
0 answers
254 views

Phonon density of states as a function of frequency vs energy [closed]

9 votes
2 answers
328 views

k-points convergence for spin polarised vs non-polarised DFT calculations

9 votes
1 answer
242 views

Why does mcsqs change the space group of generated SQS?

9 votes
1 answer
134 views

Partial density of states in random solid solutions

9 votes
1 answer
260 views

Is there an upper limit of temperature after which the quasi-harmonic approximation (QHA) fails?

8 votes
0 answers
139 views

Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT? [closed]

8 votes
1 answer
1k views

k-points: Odd vs. Even

8 votes
1 answer
147 views

Parameterization in the generalised gradient approximation (GGA)