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Jack's user avatar
Jack's user avatar
Jack
  • Member for 3 years, 10 months
  • Last seen this week
  • China上海市Shanghai Shi
25 votes

What is a good replacement for Gaussian?

19 votes
Accepted

How to explain Miller indices to someone outside nanomaterials?

16 votes
Accepted

What is nscf calculation in Quantum ESPRESSO?

15 votes

How do I search for a particular string in Linux?

15 votes

How to carry out HSE06+SOC band structure calculation using VASP?

14 votes

What are the freely available crystal-structure visualization softwares?

13 votes

How to start with the optical properties of 2D materials with the VASP code?

13 votes
Accepted

How to separate the data plot for spin up and spin down band structure into 2 different graphs, in Pymatgen?

13 votes
Accepted

mBJ-LDA band structure calculation using VASP

13 votes
Accepted

Geometry optimization for n-layers in VASP

13 votes
Accepted

How to start with structural defects in monolayer?

12 votes
Accepted

How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?

12 votes

How to calculate the energy of conduction band and valence band with respect to vacuum in quantum espresso?

12 votes
Accepted

How to make sure that my SCF calculation is correct?

12 votes
Accepted

How to run single point energy calculation on Mg2Si in VASP

11 votes

What is matter modeling?

11 votes
Accepted

How to study a new material without any experimental data about it?

11 votes
Accepted

Number of KPOINTS in irreducible part of Brillouin zone

11 votes

What does “strongly correlated” mean?

11 votes
Accepted

Structure relaxation of a thin film structure in VASP

11 votes

How to model an anti-ferromagnetic crystal in quantum ESPRESSO properly?

11 votes

Is there an energy gap correction factor that needs to be used in DFT calculations?

11 votes

What does "level of theory" mean?

10 votes

What are the types of DFT?

10 votes

Ion-ion interaction potential in Kohn-Sham DFT

10 votes

What methods are available for excited state calculations in solids?

10 votes
Accepted

How to calculate the formation energy of a monolayer using VASP?

10 votes
Accepted

How to understand the wavefunction outputed by QE with HDF5 format?

10 votes
Accepted

How to visualize spin density isosurfaces?

9 votes
Accepted

How to cut properly a slab from a cif file?

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