Code: Quantum Espresso

From EVOCD
(Difference between revisions)
Jump to: navigation, search
(Sample Run with Aluminum)
(Sample Run with Aluminum)
Line 65: Line 65:
  
 
==== Sample Run with Aluminum ====
 
==== Sample Run with Aluminum ====
This input file was run using Quantum Espresso using the command pw.x <scf.in> scf.out&
+
This input file was run using Quantum Espresso using the command  
In the below input file, the directory to pseudopotentials needs to be specified (in this case, Al.pz-n-rrkjus_psl.0.1.UPF ). 
+
  
 +
<pre>
 +
pw.x <scf.in> scf.out& (using only one processor)
 +
mpirun -np 4 pw.x <scf.in> scf.out (using 4 processors)
 +
</pre>
 +
In the below input file, the directory to pseudopotentials needs to be specified (in this case LDA pseudopotential, Al.pz-n-rrkjus_psl.0.1.UPF is used )[http://www.quantum-espresso.org/wp-content/uploads/upf_files/Al.pz-n-rrkjus_psl.0.1.UPF Download here].
  
 
{|border  ="0"
 
{|border  ="0"

Revision as of 06:35, 17 April 2017

This page is under construction during the ICME Class (Spring 2017)

Name Quantum Espresso
Status
Release Date
Authors
Contact
License
Repository
Documentation
Known problems

Description:

To report bugs, problems or to make comments please use the discussion tab above.


back to the Multiscale Simulations codes home




Getting started for new users

(c.f. general information on the material models at the electronic scale)

Download Quantum Espresso here.


Input files required to run Quantum Espresso

To run Quantum Espresso, all you need is a pseudopotential and an input script.

Here is an example input script: File:Qe.input.txt

How to run Quantum Espresso

Sample Run with Aluminum

This input file was run using Quantum Espresso using the command

pw.x <scf.in> scf.out& (using only one processor) 
mpirun -np 4 pw.x <scf.in> scf.out (using 4 processors)

In the below input file, the directory to pseudopotentials needs to be specified (in this case LDA pseudopotential, Al.pz-n-rrkjus_psl.0.1.UPF is used )Download here.

 &CONTROL
                 calculation = 'scf' ,
                      outdir = './tmp' ,
                  pseudo_dir = 'dir/to/pseudopotentials' ,
                      prefix = 'pwscf' ,
                   verbosity = 'low' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 7.6525971195,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 120 ,
                 occupations = 'smearing' ,
                     degauss = 0.005 ,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
                    conv_thr = 1d-06 ,
                 mixing_beta = 0.7d0 ,
 /
ATOMIC_SPECIES
   Al   26.98150  Al.pz-n-rrkjus_psl.0.1.UPF 
ATOMIC_POSITIONS crystal 
   Al      0.000000000    0.000000000    0.000000000    
K_POINTS automatic 
  8 8 8   0 0 0

Another example: Generating a Volume-Energy Curve


Description

Source Codes of the Scripts

To see a script click on the link. To download right-click on the link and select "Save Link As".
NOTE: all scripts has been uploaded with .txt extension. When downloading you may want to get rid of it.
By downloading these codes you accept the Mississippi State University's license agreement. Please read the agreement carefully before downloading.


Rasmol source code and documentation for this simply molecular viewer available at rasmol.org


To report bugs, problems or to make comments please use the discussion tab above.

The general workflow for running DFT simulations using Quantum Espresso is illustrated in the figure below:

References

Personal tools
Namespaces

Variants
Actions
home
Materials
Material Models
Design
Resources
Projects
Education
Toolbox