Lines Matching refs:NaCl
1 This is an NaCl example of parsing q2r.x output for creating phonopy readable force constants file.
3 NaCl.dyn* and NaCl.fc are found in output888.tar.lzma.
8 % mpirun -np 16 /home/togo/espresso/bin/pw.x -in NaCl.in|tee NaCl.out
9 % mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph.in|tee NaCl.ph.out
10 % mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph-gamma.in|tee NaCl.ph-gamma.out
12 NaCl.dyn1 contains dielectric constant and Born effective charges. With this running q2r.x, force c…
14 % cp NaCl.dyn1 NaCl.dyn1.bak
15 % cp NaCl.dyn NaCl.dyn1
18 By this, NaCl.fc is created.
23 % python make_fc_q2r.py NaCl.in NaCl.fc
27 % phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --re…
32 % cp NaCl.dyn1.bak NaCl.dyn1
34 % cp NaCl.dyn NaCl.dyn1
36 NaCl.fc is created. The force constants in this NaCl.fc is not usable for phonopy if dielectric con…
38 % python make_born_q2r.py NaCl.in NaCl.fc > BORN
49 % phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --re…