quantum espresso Definition and 15 Threads

Hello dear. I'm a graduate student specializing in Electronic Engineering. This is my first question on this forum and I hope to get some advices in here. I currently faced some challenges about DFT calculation. My study is to analyze the low dimensional properties of metals. And I try to...

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...

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...

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...

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...

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...

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...

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

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...

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 ?

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...

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

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

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...

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