Executing pw.x in PWSCF for quantum espresso

In summary, PWSCF is a code in the quantum espresso software package used for electronic structure calculations in materials science and condensed matter physics. It is specifically designed for systems with periodic boundary conditions and is essential for simulating quantum systems. To execute pw.x, the quantum espresso software package must be installed and the command "pw.x < inputfile" must be used. Some of the main features of pw.x include self-consistent field calculations, structural optimizations, and the use of various pseudopotentials and basis sets. It can also be used for high-throughput calculations, but has limitations such as not being suitable for systems without periodic boundary conditions or with large unit cells. Careful consideration should be taken before using pw.x for specific research needs
  • #1
Physicslad78
47
0
I am trying to run some calculations on QUANTUM ESPRESSO USING PW.X code. Iam redirecting the input and output files such that:

$ /espresso-4.1.2/bin/pw.x <si.scf.in> si.scf.out

but what i get is an empty output file in same directory as input file..although in input file I specified the outdir and pseudo_dir correctly and the input file contains the correct UPF files.

what is going wrong?

regards
 
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  • #2
I am facing the same problems. How did you solute this problem finally?

Thanks.
 

1. What is PWSCF and how does it relate to quantum espresso?

PWSCF (Plane-Wave Self-Consistent Field) is one of the main codes in the quantum espresso software package, which is used for performing electronic structure calculations in materials science and condensed matter physics. It is based on density functional theory and is specifically designed for systems with periodic boundary conditions, making it well-suited for studying crystals, surfaces, and interfaces. Therefore, while PWSCF is just one component of quantum espresso, it is an essential tool for simulating quantum systems.

2. How do I execute pw.x in PWSCF?

In order to execute pw.x, you will need to have the quantum espresso software package installed on your computer. Once installed, you can run pw.x by typing "pw.x < inputfile" in the command line, where "inputfile" is the name of your input file. This file should contain all the necessary information for the simulation, such as the system parameters and the desired calculations to be performed.

3. What are the main features of pw.x in PWSCF?

Some of the main features of pw.x include the ability to perform self-consistent field calculations, structural optimizations, and electronic structure calculations using a variety of exchange-correlation functionals. It also has options for simulating systems with spin polarization and performing molecular dynamics simulations. Additionally, pw.x allows for the use of various types of pseudopotentials and basis sets, making it a versatile tool for studying a wide range of materials.

4. Can I use pw.x for high-throughput calculations?

Yes, pw.x can be used for high-throughput calculations, as it allows for the automation of multiple calculations and the parallelization of tasks. This can be useful for studying the properties of a large number of materials or for performing parameter sweeps to optimize system parameters. Additionally, the use of pseudopotentials and plane-wave basis sets in pw.x allows for relatively fast calculations compared to other methods.

5. Are there any limitations to using pw.x in PWSCF?

While pw.x is a powerful tool, it does have some limitations. For example, it is not suitable for systems that cannot be described using periodic boundary conditions, such as molecules or amorphous materials. Additionally, it may not be the most efficient method for studying systems with large unit cells or complex electronic structures. It is important to carefully consider the strengths and limitations of pw.x before using it for your specific research needs.

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