Hi,
Attached here is the CIF file of CaCO3. I have opened it using Vesta and get the following data:
%%%%%%%%%%%
Title C Ca O3
Lattice type C
Space group name Custom
Space group number 167
Setting number 1
Lattice parameters
a b c alpha beta gamma
6.36000 6.36000 6.36000 46.1000 46.1000 46.1000
Unit-cell volume = 121.856657 Å^3
Structure parameters
x y z Occ. U Site Sym.
1 Ca Ca1 0.25000 0.25000 0.25000 1.000 0.000 2 -
2 C C1 0.00000 0.00000 0.00000 1.000 0.000 2 -
3 O O1 0.25000 -0.25000 0.00000 1.000 0.000 6 -
%%%%%%%%%%%%%%%%%%%%%%
Using the info above I have prepared the Quantum Espresso file as follows(I just point specific cards):
&SYSTEM
ibrav = 0
celldm(1) = 6.36000
/
CELL_PARAMETERS {angstrom}
6.36000 0.00000 0.00000
0.00000 6.36000 0.00000
0.00000 0.00000 6.36000
ATOMIC_POSITIONS {crystal}
Ca 0.25000 0.25000 0.25000
C 0.00000 0.00000 0.00000
O 0.25000 -0.25000 0.00000
The above info are okay? I am confused about cell_parameters how can I include alpha beta gamma angle in the QE file?
My suggestion is to use this:
https://www.materialscloud.org/work/tools/qeinputgenerator
Your input looks good. Please verify with xcrysden.
In the next link:
https://www.quantum-espresso.org/Doc/INPUT_PW.html
You can find how to specify cell_paremeters, and see the relation between that and celldm.
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We can see the data and code files of this paper, I think these will help you
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