11 votes
Accepted

Fermi Energy in Band Structure

In electronic structure calculations of finite systems, there is a well-defined energy scale: 0 is the vacuum energy, and any electron with positive energy is unbound. For materials, the story is ...
elutionary's user avatar
5 votes

How do I obtain CB and VB values from Quantum ESPRESSO?

I would recommend to obtain VB top and CB bottom energy values from the output file. The occupation numbers are listed if 'verbose' mode is active. In any output mode the energies should be printed ...
Leon A's user avatar
  • 91
5 votes

How do I obtain CB and VB values from Quantum ESPRESSO?

From the graph you presented: Select the Brillouin $\Gamma$ point, $G$ in the graph (this is for a direct gap system). Look for where the Fermi level is. In the graph, it is indicated by the red ...
Camps's user avatar
  • 23.3k
3 votes
Accepted

Question about determining Fermi energy in Quantum espresso

I have repeated your SCF calculation with SSSP precision pseudopotentials without doing any convergence testing and using the suggested minimum values. The input and the output files are attached at ...
Abdul Muhaymin's user avatar
3 votes
Accepted

How to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?

I don't think it is possible as it is required to use a smearing method in order to obtain the fermi energy. By doing so, you can not get the values of HOMO and LUMO levels. so obtaining both of them ...
Youssef Chlikhy's user avatar
3 votes

How do I obtain CB and VB values from Quantum ESPRESSO?

To obtain both the VB and CB you will have to run scf calculation by using the nbnd command (the number of Kohn-Sham states) with a value basically the same as the ...
Youssef Chlikhy's user avatar

Only top scored, non community-wiki answers of a minimum length are eligible