You don't need to go through VESTA, .....
I copy the procedure for FCC Si (it is for a student exercise, the
computational parameters like k-points and rkmax are a bit low):
cd ~/WIEN2k; mkdir Si-phonon; cd Si-phonon
makestruct
Si, F cell, a=b=c=5.43 Ang, α=β=γ=90°; Si:
(.125,.125,.125);(.875,.875,.875)
setrmt 3%
x supercell (init.struct, 1x1x1, P-lattice) # phonopy can handle only P
cp init_super.struct Si-phonon.struct
edit Si-phonon.struct # label all atoms as Si1,2,3,4
init_lapw -b -numk 10 -rkmax 6 # (batch mode)
phonopy --wien2k -c Si-phonon.struct -d --dim=“2 2 2”
mkdir 1;
cp Si-phonon.structS-001 1/1.struct
cd 1
init_lapw -b -numk 10 -rkmax 6 # (batch mode)
run_lapw -fc 0.02 # (optionally use some parallelization)
cp 1.scf ..
cd ..
phonopy --wien2k -f 1.scf
create band.conf with editor, containing the following information:
ATOM_NAME = Si
DIM = 2 2 2
PRIMITIVE_AXIS = 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5
BAND = 0.5 0.5 0.5 0 0 0 0.5 0 0 0.5 0.5 0 0 0 0
BAND_LABELS = L G X K G
BAND_CONNECTION = .TRUE.
phonopy --wien2k -c Si-phonon.struct band.conf –p
save with: phonopy --wien2k -c Si-phonon.struct band.conf –p –s #(band.pdf)
Am 15.09.2022 um 05:58 schrieb AJAY SINGH VERMA:
Dear all,
I want to do phonon calculation to check the dynamical stability of my
system. To start the calculation, at first, I have optimized the
geometry (in conventional cell). To make a primitive cell of my
structure, I used VESTA as an interface to convert my wien2k structure
file to POSCAR (VASP) format. This POSCAR file I have used in phonopy to
generate primitive cell of my structure. Now I am not able to find any
way to convert back this primitive POSCAR file in wien2k format to
generate supercell of my structure. Now I have the following querries:
(a) Can I generate primitive cell of my structure directly without going
through the above mentioned procedure.
(b) How should I decide q-path (in phonon dispersion spectrum) of my system?
Based on my literature search, to do phonons, I need supercells
(generated through primitive cell) of my system. Am I following right
procedure or Is there any other way to do phonons in wien2k?
Thanks & regards
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Phone: +43-1-58801-165300
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