phonon dispersion spectra (Finite displacement method)

#much more efficient when using too many cores

 1 mkdir pos
 2 cp POSCAR pos/POSCAR-unitcell
 3 cd pos
 4 phonopy -d --dim="2 2 2" -c POSCAR-unitcell
 5 cd ..
 6 
 7 for i in 001 002 003 004 005 006 007 008 009 010;do
 8 mkdir $i
 9 cp pos/POSCAR-$i $i
10 cp POTCAR $i
11 cp KPOINTS $i
12 cp INCAR $i
13 cd $i
14 mpirun -n 16 vasp | tee out.vasp
15 cp vasprun.xml ../xmls/vasprun.xml-$i
16 cd ..
17 done
18 phonopy -f vasprun.xml-*
19 cat >> band.conf << !
20 ATOM_NAME = Si
21 DIM = 2 2 3
22 BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0
23 BAND_POINTS = 101
24 BAND_CONNECTION = .TRUE
25 !
26 phonopy -p -s band.conf

 

 

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转载于:https://www.cnblogs.com/HuaNeedsPills/p/6828857.html