Skip to main content

Explore our questions

0 votes
0 answers
6 views

DOS analysis from oxidation state

2 votes
0 answers
11 views

Tight-binding computer program with electron thermodynamics

8 votes
2 answers
350 views

How can I maximize both CPU and GPU usage when running OpenACC VASP?

1 vote
1 answer
50 views

Why does my POSCAR file say I have 4 Pd atoms when I actually have 14 based on my structure from a crystal database?

2 votes
0 answers
25 views

What is the simplest explanation of the physical meaning of "band renormalization"?

4 votes
1 answer
194 views

Layer detection in a crystal structure

2 votes
0 answers
18 views

Can Siesta be used to compute XPS spectrum in periodic system?

3 votes
1 answer
36 views

What are the specific differences between these two notations of supercell denoted by (√3×√3)R30∘ and (√3×√3)?

2 votes
1 answer
39 views

How to draw the double perovskite Sr2FeMoO6 by software/hand?

6 votes
2 answers
35 views

BCC issues Iron Slab in ase

8 votes
6 answers
2k views

Suggestions on personal computers for matter modeling

4 votes
1 answer
26 views

Negative phonon frequencies at finite temperature

1 vote
0 answers
27 views

AMBER fails to generate parameters

1 vote
0 answers
13 views

Fix the distance restraint between two set of molecules in gromacs

Browse more Questions