Hi everyone, I previously asked for your assistance in doing simple calculations using QE, and I would thank you all for your comments.
This time, I want to build a heterostructure of Fe/Sc/Fe using QE, but the problem is I don't know how to prepare the input file for QE. Therefore, my question is how to build the needed input file for QE starting from the Fe.scf.in and Sc.scf.in files. I use Xcrysden for the structure visualisation.
Thank you for your assistance,
Ahmed.
Sc.scf.in file:
&CONTROL
calculation = 'scf' ,
outdir = '/home/ahmed/q-e-qe-6.4.1/tutorials/' ,
pseudo_dir = '/home/ahmed/q-e-qe-6.4.1/pseudo/' ,
prefix = 'Scan_Nitr' ,
/
&SYSTEM
ibrav = 0,
nat = 8,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 400 ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'marzari-vanderbilt' ,
starting_magnetization(1) = 0.6,
/
&ELECTRONS
/
CELL_PARAMETERS {angstrom}
4.5112339250 0.0000000000 0.0000000000
0.0000000000 4.5112339250 0.0000000000
0.0000000000 0.0000000000 4.5112339250
ATOMIC_SPECIES
Sc 44.955912 Sc.pbe-spn-rrkjus_psl.1.0.0.UPF
N 14.006700 N.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Sc 2.2556169620 2.2556169620 0.0000000000
Sc 0.0000000000 0.0000000000 0.0000000000
Sc 2.2556169620 0.0000000000 2.2556169620
Sc 0.0000000000 2.2556169620 2.2556169620
N 4.5112339240 4.5112339240 2.2556169620
N 2.2556169620 2.2556169620 2.2556169620
N 4.5112339240 2.2556169620 4.5112339240
N 2.2556169620 4.5112339240 4.5112339240
K_POINTS automatic
10 10 10 1 1 1
Fe.scf.in file:
&control
calculation='scf'
pseudo_dir= '/home/ahmed/q-e-qe-6.4.1/pseudo/',
outdir='/home/ahmed/q-e-qe-6.4.1/tutorials/'
verbosity = 'high',
prefix='fe',
/
&system
ibrav = 0,
nat = 2,
ntyp = 1,
ecutwfc = 40 ,
ecutrho = 400 ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'marzari-vanderbilt' ,
starting_magnetization(1) = 0.6,
/
&electrons
/
CELL_PARAMETERS {angstrom}
2.8443263750 0.0000000000 0.0000000000
0.0000000000 2.8443263750 0.0000000000
0.0000000000 0.0000000000 2.8443263750
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
Fe 0.0000000000 0.0000000000 0.0000000000
Fe 1.4221631880 1.4221631880 1.4221631880
K_POINTS automatic
12 12 12 1 1 1
Hi Ahmed Benyahia,
You can go through the following youtube tutorial, which might be help ful to you.
1) https://www.youtube.com/watch?v=Zvj79g3UiaU&list=PLUhYFZgYOn8fS5zeNNWF66YU1nZuGltjz&ab_channel=PhysWhiz
N.B.: You may use VESTA to create the .CIF file and then you may proceed with QE.
Best regards,
Samit
Hi Samit Karmakar,
Thank you for your answer, I used VESTA to solve the problem.
Thanks a lot,
Ahmed.
It will be easier if you construct two layer, each monolayers individually. Then, concatenate them together with considering a distance between two monolayers by adding a constant value to the coordinates of the second monolayer.
Dear Saad Zahraw Sekhi , thanks a lot for your answer, I already solved the problem.
Ahmed.
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