What are the pseudopotentials in quantum espresso?

Quantum ESPRESSO currently supports PAW (Projector-Augmented Wave) sets, Ultrasoft (US) pseudopotentials (PPs) and Norm-Conserving (NC) PPs in separable (Kleinman-Bylander) form. Quantum ESPRESSO uses a unified PP format (UPF) for all types of PPs and still accepts a number of older formats. …

What is the extension for ultrasoft pseudopotentials?

upf
On the other hand, upf is a popular file extension for pseudopotentials. If your question is regarding the availability of fully relativistic Ultrasoft PPs, they aren’t very popular but PSLibrary offers that support.

What is pseudopotential method?

The pseudopotential theory began as an extension of the OPW method. It is based on an ansatz which separates the total wave function into an oscillatory part and a smooth part, the so called pseudo wave function. The strong true potential of the ions is replaced by a weaker potential valid for the valence electrons.

How do you choose a pseudopotential?

The best way of choosing the right pseudopotential set(s) is(are) based on benchmarking. If your system have been investigated properly by former experiments of dft studies, it becomes easier. Nevertheless, you should be very cautious to select appropriate pp sets and testing is mandatory.

Which is the best type of pseudopotential to use?

In case you inquire for a pseudopotential on the mailing list, please specify which kind of pseudopotential you need (norm-conserving, ultrasoft, PAW, full- or scalar-relativistic, for which XC functional, and, for many elements, with how many electrons in valence). 2.2 There are so many pseudopotentials, which one should I choose?

How is the pseudopotential related to the real wavefunction?

Comparison of a wavefunction in the Coulomb potential of the nucleus (blue) to the one in the pseudopotential (red). The real and the pseudo wavefunction and potentials match above a certain cutoff radius {\\displaystyle r_ {c}} .

How does the unified pseudopotential Format ( UPF ) work?

The Unified Pseudopotential Format (UPF), currently at v.2.0.1, is designed to store different kinds of pseudopotentials: Norm-conserving (NC) pseudopotentials (PP) in nonlocal form As above, in both semilocal (SL) and nonlocal (NL) form Additional data for the GIPAW reconstruction of all-electron (AE) charge

What kind of pseudopotentials does Quantum ESPRESSO support?

Quantum ESPRESSO currently supports PAW (Projector-Augmented Wave) sets, Ultrasoft (US) pseudopotentials (PPs) and Norm-Conserving (NC) PPs in separable (Kleinman-Bylander) form.