||
#Running thirdorder with VASP #
1. Prepare input files for vasp calculations.
Any invocation of thirdorder_vasp.py requires a POSCAR file with a description of the unit cell to be present in the current directory. The script uses no other configuration files, and takes exactly five mandatory command-line arguments:
```bash
thirdorder_vasp.py sow|reap na nb nc cutoff [nm/-integer]
```
sow|reap ! displacement generation or IFC matrix reconstruction
na nb nc ! specify the dimensions of the supercell to be created
cutoff[nm/-integer] ! a force cutoff distance. Positive: a distance in nm; Negative -n: n-th neighbors is automatically
```bash
thirdorder_vasp.py sow 4 4 4 -3
```
2. Self-consistent calculation of vasp.
```bash
for i in 3RD.POSCAR.*;do
s=$(echo $i|cut -d"." -f3) &&
d=job-$s &&
mkdir $d &&
cp $i $d/POSCAR &&
cp ~/vaspinputs/INCAR ~/vaspinputs/POTCAR ~/vaspinputs/KPOINTS $d&&
cp ~/vaspinputs/runvasp.sh $d &&
(cd $d && qsub runvasp.sh)
done
```
3. post-process vasprun.xml files.
Some time later, after all these jobs have finished successfully, we only need to feed all the vasprun.xml files in the right order to thirdorder_vasp.py, this time in reap mode:
```bash
find job* -name vasprun.xml|sort -n|thirdorder_vasp.py reap 4 4 4 -3
```
If everything goes according to plan, a FORCE_CONSTANTS_3RD file will be created at the end of this run. Naturally, it is important to choose the same parameters for the sow and reap steps.
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