Header Ads Widget

Ab initio Calculations Using Q-Espresso Code

Last Posts

10/recent/ticker-posts

How to do ferromagnetic and antiferromagnetic calculation of Iron

Abderrahmane REGGAD December 22, 2021

 


You need 3 files which are:

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_mag> ls
fe_afm.scf.in  fe_fm.scf.in  Fe.pbe-nd-rrkjus.UPF

 

fe_fm.scf.in

&control
    outdir='OUT_FM'
    pseudo_dir = './',
    !verbosity = 'high',
    prefix='fe',
 /
 &system
    ibrav=  3, celldm(1)=5.42, nat=  1, ntyp= 1,
    ecutwfc = 25.0, ecutrho = 200.0,
    occupations='smearing', smearing='mv', degauss=0.01,
    nbnd = 8,
    nspin=2, 
    starting_magnetization(1)= 0.6
 /
 &electrons
 /
ATOMIC_SPECIES
# the second field, atomic mass, is not actually used 
# except for MD calculations
 Fe  1.  Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
 Fe 0.0  0.0  0.0 
! this is a comment that the code will ignore
! grid below same as 8 8 8 0 0 0
K_POINTS tpiba
 29
   0.0000000   0.0000000   0.0000000   1.
   0.0000000  -0.1250000   0.1250000  12.
   0.0000000  -0.2500000   0.2500000  12.
   0.0000000  -0.3750000   0.3750000  12.
   0.0000000   0.5000000  -0.5000000   6.
  -0.1250000  -0.1250000   0.2500000  24.
  -0.1250000  -0.2500000   0.3750000  48.
  -0.1250000   0.6250000  -0.5000000  48.
  -0.2500000   0.7500000  -0.5000000  24.
  -0.2500000   0.6250000  -0.3750000  24.
   0.0000000   0.0000000   0.2500000   6.
   0.0000000  -0.1250000   0.3750000  24.
   0.0000000  -0.2500000   0.5000000  24.
   0.0000000   0.6250000  -0.3750000  12.
  -0.1250000  -0.1250000   0.5000000  24.
  -0.1250000   0.7500000  -0.3750000  48.
  -0.2500000   0.2500000   0.2500000   8.
  -0.2500000   0.7500000  -0.2500000   8.
   0.6250000  -0.6250000   0.2500000  24.
   0.5000000  -0.5000000   0.2500000  12.
   0.5000000  -0.6250000   0.3750000  24.
   0.0000000   0.0000000   0.5000000   6.
   0.0000000  -0.1250000   0.6250000  24.
   0.0000000   0.7500000  -0.2500000  12.
  -0.1250000   0.8750000  -0.2500000  24.
   0.5000000  -0.5000000   0.5000000   2.
   0.0000000   0.0000000   0.7500000   6.
   0.0000000   0.8750000  -0.1250000  12.
   0.0000000   0.0000000  -1.0000000   1.

fe_afm.scf.in

 &control
    outdir='OUT_AFM'
    pseudo_dir = './',
    !verbosity = 'high',
    prefix='fe',
 /
 &system
    ibrav=  1, celldm(1)=5.42, nat=  2, ntyp= 2,
    ecutwfc = 25.0, ecutrho = 200.0,
    occupations='smearing', smearing='mv', degauss=0.01,
    nbnd = 8,
    nspin=2, 
    starting_magnetization(1)= 0.6
 /
 &electrons
 /
ATOMIC_SPECIES
# the second field, atomic mass, is not actually used 
# except for MD calculations
 Fe1  1.  Fe.pbe-nd-rrkjus.UPF
 Fe2  1.  Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5 
! this is a comment that the code will ignore
! grid below same as 8 8 8 0 0 0
K_POINTS tpiba
 29
   0.0000000   0.0000000   0.0000000   1.
   0.0000000  -0.1250000   0.1250000  12.
   0.0000000  -0.2500000   0.2500000  12.
   0.0000000  -0.3750000   0.3750000  12.
   0.0000000   0.5000000  -0.5000000   6.
  -0.1250000  -0.1250000   0.2500000  24.
  -0.1250000  -0.2500000   0.3750000  48.
  -0.1250000   0.6250000  -0.5000000  48.
  -0.2500000   0.7500000  -0.5000000  24.
  -0.2500000   0.6250000  -0.3750000  24.
   0.0000000   0.0000000   0.2500000   6.
   0.0000000  -0.1250000   0.3750000  24.
   0.0000000  -0.2500000   0.5000000  24.
   0.0000000   0.6250000  -0.3750000  12.
  -0.1250000  -0.1250000   0.5000000  24.
  -0.1250000   0.7500000  -0.3750000  48.
  -0.2500000   0.2500000   0.2500000   8.
  -0.2500000   0.7500000  -0.2500000   8.
   0.6250000  -0.6250000   0.2500000  24.
   0.5000000  -0.5000000   0.2500000  12.
   0.5000000  -0.6250000   0.3750000  24.
   0.0000000   0.0000000   0.5000000   6.
   0.0000000  -0.1250000   0.6250000  24.
   0.0000000   0.7500000  -0.2500000  12.
  -0.1250000   0.8750000  -0.2500000  24.
   0.5000000  -0.5000000   0.5000000   2.
   0.0000000   0.0000000   0.7500000   6.
   0.0000000   0.8750000  -0.1250000  12.
   0.0000000   0.0000000  -1.0000000   1.

Fe.pbe-nd-rrkjus.UPF

You can download the file using the following command
$ wget https://www.quantum-espresso.org/upf_files/Fe.pbe-nd-rrkjus.UPF --no-check-certificate
 Fe.pbe-nd-rrkjus.UPF
 
Pseudopotential type: ULTRASOFT
Method: Rappe Rabe Kaxiras Joannopoulos
Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
Nonlinear core correction
scalar relativistic

Origin: Original QE PP library 
Author: Andrea Dal Corso
Generated by Andrea Dal Corso code (rrkj3)
Uploaded by Erica Vidal
Classification controlled by Paolo Giannozzi

Ferromagnetic calculation 
The following command allows to get resuls on terminal
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_mag> pw.x < fe_fm.scf.in |tee fe_fm.scf.out

 
Reading magnetic moments 
/Fe_mag> grep magnetization fe_fm.scf.out | tail -2
     total magnetization       =     2.41 Bohr mag/cell
     absolute magnetization    =     2.60 Bohr mag/cell
 
 
Reading total energy
/Fe_mag> grep ! fe_fm.scf.out | tail -2
!    total energy              =     -55.80167817 Ry
 
Antiferromagnetic calculation
The following command allows to get resuls on terminal
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_mag> pw.x < fe_afm.scf.in |tee fe_afm.scf.out
 
 
Reading magnetic moments 
/Fe_mag> grep magnetization fe_afm.scf.out | tail -2
     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     4.43 Bohr mag/cell

Reading total energy
/Fe_mag> grep ! fe_afm.scf.out | tail -2
!    total energy              =    -111.51979726 Ry
 
After calculation you will find 2 directories: OUT_FM and OUT_AFM 

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_mag> ls
fe_afm.scf.in  fe_afm.scf.out  fe_fm.scf.in  fe_fm.scf.out  Fe.pbe-nd-rrkjus.UPF  OUT_AFM  OUT_FM


 Reference: Using PWscf: basics
  (write-up,
   exercises, March 2018)
  







Tags:























Post a Comment







0
Comments