User Hitanshu Sachania

19 votes

1 answer

629 views

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

asked May 3, 2020 at 20:42

19 votes

1 answer

4k views

What do negative phonon frequencies signify?

asked Oct 29, 2020 at 21:50

17 votes

2 answers

725 views

On the nature of zero-point energy (ZPE)

asked Oct 31, 2020 at 20:53

16 votes

1 answer

170 views

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

asked Apr 29, 2020 at 19:50

15 votes

2 answers

1k views

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

asked Nov 22, 2020 at 22:32

14 votes

0 answers

192 views

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

asked Oct 12, 2020 at 20:58

14 votes

3 answers

1k views

Determining Fermi energy in density functional theory

asked Oct 14, 2020 at 13:43

14 votes

1 answer

556 views

Suggestions for a good crystal structure visualization workflow

asked Oct 7, 2020 at 14:51

13 votes

2 answers

337 views

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

asked May 27, 2020 at 22:26

13 votes

1 answer

183 views

Phonon density of states in statistical thermodynamics

asked Nov 3, 2020 at 21:41

13 votes

3 answers

621 views

Ion-ion interaction potential in Kohn-Sham DFT

asked Dec 29, 2020 at 20:50

12 votes

1 answer

222 views

Finite temperature crystal structure prediction

asked Oct 19, 2020 at 14:03

12 votes

0 answers

146 views

Correlation Functions in the Cluster Variation Method [closed]

asked Jun 27, 2020 at 21:38

12 votes

2 answers

262 views

Permissible amount of forces on ions in a relaxed structure

asked Aug 16, 2020 at 18:19

11 votes

2 answers

727 views

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

asked Aug 16, 2020 at 18:39

11 votes

2 answers

950 views

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

asked Aug 22, 2020 at 18:20

11 votes

2 answers

442 views

Lattice representation: change of unit cell

asked Oct 4, 2020 at 18:49

11 votes

1 answer

243 views

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

asked Sep 25, 2021 at 19:28

10 votes

1 answer

228 views

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

asked Aug 8, 2020 at 19:02

10 votes

2 answers

247 views

Validity of interpolation for density of states?

asked Oct 21, 2020 at 10:36

10 votes

2 answers

545 views

Spin orbit coupling from spin polarized density of states?

asked Oct 21, 2020 at 13:57

10 votes

2 answers

332 views

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

asked Oct 14, 2020 at 12:58

10 votes

0 answers

247 views

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

asked Nov 12, 2020 at 22:38

9 votes

2 answers

311 views

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

asked Aug 16, 2020 at 17:34

9 votes

1 answer

231 views

Why does mcsqs change the space group of generated SQS?

asked Sep 3, 2020 at 14:51

9 votes

1 answer

129 views

Partial density of states in random solid solutions

asked Sep 9, 2020 at 18:49

9 votes

1 answer

254 views

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

asked Nov 22, 2020 at 22:40

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]

asked Dec 14, 2020 at 20:06

8 votes

1 answer

1k views

k-points: Odd vs. Even

asked Oct 7, 2020 at 15:19

8 votes

1 answer

144 views

Parameterization in the generalised gradient approximation (GGA)

asked Oct 9, 2020 at 11:03

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43 Questions

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

What do negative phonon frequencies signify?

On the nature of zero-point energy (ZPE)

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

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

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

Determining Fermi energy in density functional theory

Suggestions for a good crystal structure visualization workflow

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

Phonon density of states in statistical thermodynamics

Ion-ion interaction potential in Kohn-Sham DFT

Finite temperature crystal structure prediction

Correlation Functions in the Cluster Variation Method [closed]

Permissible amount of forces on ions in a relaxed structure

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

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

Lattice representation: change of unit cell

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

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

Validity of interpolation for density of states?

Spin orbit coupling from spin polarized density of states?

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

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

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

Why does mcsqs change the space group of generated SQS?

Partial density of states in random solid solutions

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

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

k-points: Odd vs. Even

Parameterization in the generalised gradient approximation (GGA)