[started by Pourya 2014.12.3]

Introduction

This is a Quantum Espresso tutorial in Saito Lab.

We can also learn from other tutorial provided by Saito(Susumu)-sensei's group at Titech, Tokyo: http://www.stat.phys.titech.ac.jp/SATL_qe_tutorial/ (in Japanese!)

(Very rough) Translation is available here:

Prerequisites

How to Install

Structure of the input data

Compile file in quantum espresso:

Where is the pseudopotentials ?:

Where can we find the Brillouin zone and High symmetry points?

Some Conversions:

Graphene

graphene.png
c-2.png

The meaning of each command

How to Run

slg.bands.png
    bravais-lattice index     =            4
    lattice parameter (alat)  =       4.6090  a.u.
    unit-cell volume          =     347.6569 (a.u.)^3
    number of atoms/cell      =            2
    number of atomic types    =            1
    number of electrons       =         8.00
    number of Kohn-Sham states=            8
    kinetic-energy cutoff     =      40.0000  Ry
    charge density cutoff     =     480.0000  Ry
    Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
    EXX-fraction              =        0.00
    Largest allocated arrays     est. size (Mb)     dimensions
       Kohn-Sham Wavefunctions         0.03 Mb     (    264,    8)
       NL pseudopotentials             0.06 Mb     (    264,   16)
       Each V/rho on FFT grid          0.45 Mb     (  29808)
       Each G-vector array             0.08 Mb     (  10283)
       G-vector shells                 0.02 Mb     (   2599)
    Largest temporary arrays     est. size (Mb)     dimensions
       Each subspace H/S matrix        0.00 Mb     (   8,   8)
       Each <psi_i|beta_j> matrix      0.00 Mb     (     16,    8)

Example silicon

si.png
/home/students/pourya/espresso/silicon 
&control
   prefix='silicon',
   pseudo_dir='/home/pourya/Desktop/espresso/pseudo/'
   outdir = '/home/pourya/tmp/',
/
&system    
   ibrav=  2, celldm(1) =10.2, nat=  2, ntyp= 1,
   ecutwfc = 12.0, 
/
&electrons
/

ATOMIC_SPECIES

Si  28.086  Si.pz-vbc.UPF

ATOMIC_POSITIONS

Si 0.00 0.00 0.00 
Si 0.25 0.25 0.25 

K_POINTS

  2
  0.25 0.25 0.75 3.0
  0.25 0.25 0.25 1.0
si_cut.png
si.bands.png
    bravais-lattice index     =            2
    lattice parameter (alat)  =      10.2000  a.u.
    unit-cell volume          =     265.3020 (a.u.)^3
    number of atoms/cell      =            2
    number of atomic types    =            1
    number of electrons       =         8.00
    number of Kohn-Sham states=            8
    kinetic-energy cutoff     =      12.0000  Ry
    charge density cutoff     =      48.0000  Ry
    Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
    EXX-fraction              =        0.00 
    Largest allocated arrays     est. size (Mb)     dimensions
       Kohn-Sham Wavefunctions         0.02 Mb     (    200,    8)
       NL pseudopotentials             0.02 Mb     (    200,    8)
       Each V/rho on FFT grid          0.05 Mb     (   3375)
       Each G-vector array             0.01 Mb     (   1459)
       G-vector shells                 0.00 Mb     (     43)
    Largest temporary arrays     est. size (Mb)     dimensions
       Auxiliary wavefunctions         0.10 Mb     (    200,   32)
       Each subspace H/S matrix        0.02 Mb     (  32,  32)
       Each <psi_i|beta_j> matrix      0.00 Mb     (      8,    8)

Charge Density of Silicon

si.charge0012.png

#ref(): File not found: "si.charge001.png" at page "QuantumEspresso(Open)"

Phonon

2.png
4.png

Attach file: fileQE-Tutorial.pdf 4680 download [Information] fileslg.bands.png 456 download [Information] filesi_cut.png 454 download [Information] filesi.png 416 download [Information] filesi.charge0012.png 486 download [Information] filesi.bands.png 472 download [Information] filegraphene.png 514 download [Information] filec-2.png 484 download [Information] file4.png 461 download [Information] file2.png 357 download [Information]

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Last-modified: 2014-12-03 (Wed) 15:46:12