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3 votes
0 answers
11 views

How to calculate hight of the center of the H2 molecule from surface via ASE?

3 votes
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18 views

Gate voltage on a quantum dot device, including the electrodes

3 votes
0 answers
20 views
+50

Extracting and Analyzing eg and t2g Orbitals' Contributions from VASP DOS Calculations

4 votes
0 answers
12 views

Relation between force constant of the bonded parameters, time constant and the dynamics of the system

1 vote
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13 views

Why does the heat conductance increase with the interlayer spacing

5 votes
1 answer
72 views

Using the same input (MINP) file, why does MRCC fail with a "normal" fort.55 file, but succeeds with a longer fort.55 file that has duplicate entries?

3 votes
0 answers
40 views

GROMACS gmx energy LJ (SR) Calculation

3 votes
1 answer
30 views

An intuitive GUI for CASTEP instread of Material Studio Visualizer

3 votes
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15 views

Proof that equilibrium phase fraction(s) is a continuous function of composition

3 votes
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24 views

Problem when running Spin-Orbit Coupling on CASTEP

4 votes
1 answer
55 views

Why do certain atoms remain fixed during relaxation?

3 votes
1 answer
38 views

Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE

3 votes
2 answers
52 views

Check for steric clashes before doing minimization

4 votes
0 answers
14 views

How to use vaspkit to generate AIMD input files?

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