What is quantum espresso: Definition and 14 Discussions

Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License.
The latest version QE-7.1 was released on 16 June 2022.

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  1. R

    Phonon Density of States (PDOS) at Gamma Point

    Hello everyone! I'm trying to replicate phonon density of states (PHDOS) diagrams for some solids using Quantum Espresso. The usual way I do it is the following one: scf calculation at minima (pw.x) Calculation of dynamical matrix in reciprocal space with nq=1 or 2 (ph.x) Calculation of...
  2. ramana3797

    BURAI quantum espresso GUI error

    I am using BURAI for quantum espresso calculations and am getting the error ATOMIC_POSITION nonexistent. I have attached the scf .in file and the crash file. I am using the CIF file of LaFeO3 I downloaded from materials project. Any help would be appreciated as I am not very familiar with these...
  3. ramana3797

    Quantum Espresso make all error

    The system at my college died and I did a fresh install of ubuntu and tried to install quantum espresso after installing the required dependancies according to the instructions in the link "https://osuginoissp.wixsite.com/mysite/a-install-quantum-espresso" . But the make all command keeps...
  4. ramana3797

    I need help to fix a Quantum Espresso installation error in Linux

    I'm a M.Sc physics student and I need to use quantum espresso for my research project . I tried the same procedure I used to install it on the system at home as I did for the one at the College but i keep getting the same error . I can't find why . I'm also new to linux . I'm using ubuntu and I...
  5. A

    A Quantum Espresso Tutorial: h-Boron Phosphide Variable-Cell Relaxation

    Hello my dear fellows, how're you doing? I'm trying to learn how to use Quantum Espresso, and in order to do this, I'm trying to simulate a hexagonal boron phosphide primary cell. At the end of the simulation, the structure seems to be fine, but sometimes the distance of the atoms are too short...
  6. M

    Quantum espresso installation problem

    Hi, I am trying to install quantum quantum espresso 6.1 in our cluster. I can do the ./configure successfully. But after that when I try to do "make all" I am getting the following error: fortcom: Error: realus.f90, line 377: A pointer dummy argument with the INTENT(IN) attribute shall not...
  7. P

    Should I use Quantum ESPRESSO or Material Studio?

    Should I use Quantum ESPRESSO or Material Studio? I want to compute some properties in Material
  8. A

    Problem in convergence in Quantum espresso

    I have constructed mono layer slab of rutile TiO2 (110) with 11 Angstroms vacuum between two layers. I used the Quantum wise software for the construction of the slab. Then I have exported the Quantum espresso input from Quantum wise software. Now the problem is the SCF calculations are not...
  9. A

    Quantum ESPRESSO Input for a slab

    How can I set a Input file for a slab(2D) of material in Quantum ESPRESSO. And what is the difference between the input of bulk material (3D) and slab (2D) of the material ?
  10. B

    What are Common Installation Errors with Quantum Espresso on PC?

    Hi, I'm new to Computational physics. I was trying to install Quantum Espresso under Cygwin on a PC. Running the Makefile resulted in two error messages, which I don't understand: " $ make all test -d bin || mkdir bin cd install ; make -f extlibs_makefile libiotk make[1]: Entering...
  11. G

    Packaged software for alloys, pwscf code (quantum espresso)

    Hello all, i need a packaged software for electronic band structure of alloys (semiconductors alloys) using pwscf code, quantum espresso. thanks
  12. G

    Calc. Elec. Band Structure of Semicond. Alloys w/ Quantum Espresso

    how can I calculate electronic band structure of semiconductors alloys using quantum espresso, pwscf code. please help me.
  13. P

    Executing pw.x in PWSCF for quantum espresso

    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...
  14. P

    Which code has superior pseudopotentials for ab initio quantum calculations?

    Guys, I have a questiom. Which do you think is better to use when it comes to ab initio quantum calculations the VASP code or the ESPRESSO code. I am a beginner in computational physics and I would like to know the difference. If you can help me in that, I would more than grateful. Thanks