... | ... | @@ -2,27 +2,27 @@ |
|
|
|
|
|
## Setting the inputcard and writing out the $`\mathcal{T}`$-matrix and Green's function
|
|
|
|
|
|
- Create the folder **__fermi__** and copy on it the following files : *potential*, *inputcard*, *shapefun* and *kkr.x*.
|
|
|
- Write-out the t-matrix and Green-function:
|
|
|
- Set the running option `FERMIOUT`
|
|
|
- Set the temperature to 0.00
|
|
|
- Increase the cluster size (`R_xy` and `R_z`) such that there are at least 300 atoms in the cluster.
|
|
|
- Define the energy contour, with only one energy point. e.g
|
|
|
- Create the folder **__fermi__** and copy on it the following files : *potential*, *inputcard*, *shapefun* and *kkr.x*.
|
|
|
- Write-out the t-matrix and Green-function:
|
|
|
- Set the running option `FERMIOUT`
|
|
|
- Set the temperature to 0.00
|
|
|
- Increase the cluster size (`R_xy` and `R_z`) such that there are at least 300 atoms in the cluster.
|
|
|
- Define the energy contour, with only one energy point. e.g
|
|
|
```
|
|
|
EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3
|
|
|
E E 000.0 0 0 1 0
|
|
|
```
|
|
|
where `E` is the energy.
|
|
|
|
|
|
- Set STEPS=1.
|
|
|
- Run one single iteration : `mpirun -np XX kkr.x`. Some *TBkkr* files should be written out. These files contain the Green function and t-matrix of the system.
|
|
|
- Set STEPS=1.
|
|
|
- Run one single iteration : `mpirun -np XX kkr.x`. Some *TBkkr* files should be written out. These files contain the Green function and t-matrix of the system.
|
|
|
|
|
|
#### Perform the Fermi surface calculation
|
|
|
|
|
|
- Create the folder **surf** and copy on it the following files : `Pkkr.x` and `fermi/TBkkr*`: (Some of these files can be quite big. So creating links might be the better idea: e.g.
|
|
|
- Create the folder **surf** and copy on it the following files : `Pkkr.x` and `fermi/TBkkr*`: (Some of these files can be quite big. So creating links might be the better idea: e.g.
|
|
|
`ln -s fermi/TBkkr_* .`)
|
|
|
- Set the [inputFs](fermi_surface/inputfs_file) file.
|
|
|
- Start the calculation : `mpirun -np XX Pkkr.x`
|
|
|
- Set the [inputFs](fermi_surface/inputfs_file) file.
|
|
|
- Start the calculation : `mpirun -np XX Pkkr.x`
|
|
|
|
|
|
#### Spin and velocity calculations
|
|
|
|
... | ... | @@ -32,6 +32,6 @@ the folder **surf\_vis** (for the visualisation set) or |
|
|
set will be treated in this paragraph but all the steps are similar for
|
|
|
the integration set.
|
|
|
|
|
|
- Copy all the content of the **__surf__** folder into the new folder : `cp -r surf surf_vis`
|
|
|
- Set the [inputFS for spin and velocity](fermi_surface/inputfs_file_for_spin_and_group_velocity) calculations in **__surf_vis__**.
|
|
|
- Start the calculation : `mpirun -np XX Pkkr.x` |
|
|
- Copy all the content of the **__surf__** folder into the new folder : `cp -r surf surf_vis`
|
|
|
- Set the [inputFS for spin and velocity](fermi_surface/inputfs_file_for_spin_and_group_velocity) calculations in **__surf_vis__**.
|
|
|
- Start the calculation : `mpirun -np XX Pkkr.x` |