When si.scf.in is compiled in quantum espresso MPI_ABORT an error is showing - can anyone help?

More M. Chaitanya Varma's questions See All

How to do deconvolution of peaks of XPS (X ray Photoelectron spectra)?

There are many softwares available, but can I know how to analyze XPS using origin or qtiplot etc plotting software?

01 February 2017 9,511 3 View

How to oversome error while using memory more memory in Gaussian calculation?

i would like to do DFT calculation for Crystals using Gaussian. While i tried for ZnO using PBC condition its giving error and asking to allocate more memory. If i give like 2GB memory again it...

01 February 2016 5,931 2 View

How can I find the value of translation vectors, labeled by Tv for calculating band structure of a crystal using Gaussian?

Atomic positions in a crystal can be given from .cif file, but to consider PBC we have to give translation vectorsTv. in each direction how to know a specific value that to be given?

10 November 2015 6,437 3 View

Can we implement a plane wave approach or LAPW in GAMESS (US)?

Since these are being implemented in ABINIT or CP2K for materials science problems, I would like to know the possibility of using the same with GAMESS.

03 April 2014 3,576 1 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

All math can be explained by iterator of code?

all math can be traversed by code? all math can be translate to code?

26 July 2024 9,530 0 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Given the current advances in Super Computation and Quantum Computing, what are the missing link between the Applied AI and Ultra Smart Cyberspace?

In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...

17 July 2024 1,398 3 View

Jhon W. González

You need to call the PW.X program with mpirun, but only if you previously compiled the code with the MPI flags

mpirun -np 4 pw.x si.scf.out

where 4 is the number of available cores

M. Chaitanya Varma

I am using only a single desktop, so how can i use mpi run?

Scott Thornton

You can run MPI on a single desktop just like on a cluster. You tell it how many MPI processes that you want to use in the calculate. Usually, you use the same number of MPI processes as the number of cores on the machine.

thank you