Hello,
Please can you add an example input file for hexagonal structure.
I mean that i add the lattice parameters wrong.
Best
Hi Merve Özcan
I understand that you want to create an input file for a hexagonal structure using Quantum ESPRESSO. Here is an example of how you can do that:
- First, you need to select the file format for your structure. You can choose from native PWscf, XYZ, XCrysDen, CIF, VASP, Castep, or PDB formats. For this example, let’s use the native PWscf format.
- Next, you need to specify the lattice parameters for your hexagonal structure. According to the Quantum ESPRESSO documentation1, the ibrav value for a hexagonal structure is 4, and you need to provide the celldm(1) and celldm(3) values, which are the lattice constant a and the ratio c/a, respectively. For example, if you want to use a = 2.46 Å and c/a = 1.63, you can write:
&SYSTEM ibrav = 4 celldm(1) = 2.46 celldm(3) = 1.63 /
- Then, you need to define the atomic positions for your hexagonal structure. You can use either fractional or cartesian coordinates, depending on the value of the ATOMIC_POSITIONS keyword. For example, if you want to use fractional coordinates for a graphene sheet with two carbon atoms per unit cell, you can write:
ATOMIC_POSITIONS {crystal} C 0.00000 0.00000 0.00000 C 0.33333 0.66667 0.00000
- Finally, you need to save your input file with a .in extension and run it with the pw.x executable of Quantum ESPRESSO.
for more information :
https://mattermodeling.stackexchange.com/questions/8452/meaning-of-lattice-parameters-in-vc-relax-calculations
https://tools.materialscloud.org/qeinputgenerator/
https://blog.allegro.tech/2020/05/hexagonal-architecture-by-example.html
Merve Özcan Here's an example input file for VESTA to visualize a hexagonal crystal structure. In this example, we'll use the lattice parameters for hexagonal close-packed (HCP) structure, but you can replace them with the values for your specific hexagonal structure.
TITLE HCP Crystal CRYSTAL HCP 3.18 5.12 STRUC Zn 0.3333 0.6667 0.0000 Zn 0.6667 0.3333 0.5000
In this input file:
- TITLE is a comment line where you can provide a title for your crystal structure.
- CRYSTAL specifies the crystal system and lattice parameters. In this example, we use the HCP crystal system with lattice parameters a=3.18 Ångstroms and c=5.12 Ångstroms.
- STRUC defines the atomic positions in the unit cell. Here, we have two zinc (Zn) atoms positioned at fractional coordinates.
You can customize this input file by changing the crystal system, lattice parameters, and atomic positions to match your specific hexagonal structure. Once you have your input file ready, you can open it in VESTA to visualize the crystal structure.
Remember to adjust the lattice parameters and atomic positions according to the specific hexagonal structure you are working with.
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