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Top Questions

6 votes
1 answer
181 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?

6 votes
1 answer
45 views

Reference energy for bands

3 votes
1 answer
44 views

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

3 votes
1 answer
49 views

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

3 votes
1 answer
38 views

Gate voltage on a quantum dot device, including the electrodes

2 votes
0 answers
41 views

Mean square displacement (MSD) graph from AIMD simulation

4 votes
0 answers
40 views

Spin-orbit coupling(SOC) in geometry optimisation

3 votes
0 answers
38 views

Geometry Optimization and Symmetry (Quantum ESPRESSO)

3 votes
1 answer
36 views

ERROR in NSCF calculation execution in QE

4 votes
0 answers
36 views

Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD: Is it possible with Quantum ESPRESSO?

3 votes
0 answers
35 views

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

5 votes
0 answers
25 views

Strange result about cut off pair example of phono3py

4 votes
0 answers
32 views

Rich editing of ASE images

4 votes
0 answers
29 views

Consequences of starting a new relaxation calculation from the final coordinates of an interrupted run

4 votes
0 answers
28 views

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

3 votes
0 answers
27 views

How to calculate Zero Point Energy of an adsorbed molecule on a surface with quantum espresso?

1 vote
0 answers
26 views

Is it necessary to include non-analytical correction in the phonon calculations for intrinsically dipoled monolayers?

1 vote
0 answers
20 views

Why does the heat conductance increase with the interlayer spacing

1 vote
0 answers
18 views

How to efficiently calculate Hubbard parameters using hp.x for isolated dopant?

4 votes
0 answers
18 views

How to use vaspkit to generate AIMD input files?

1 vote
1 answer
17 views

Most up to date explanation explaining the stability of high spin multiplicity (multiplicity=2S+1 ) states?

1 vote
0 answers
16 views

How to merge structure through LAMMPS

1 vote
1 answer
16 views

Which occupation and potential should I prefer during the input preparation for Semiconductors (Quantum Espresso)?

1 vote
0 answers
12 views

Quantum Espresso - Obtaining Negative Phonon Frequencies


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