ABINIT Discussion Forums

Dear All,

i am trying to calculate phonon band structure for the CuCl2 system using Abinit v.6.4.2.. i want to know about, how to calculate nph1l, qph1l and how to define the gamma, K,X,gamma pts etc in the trf2_5.in file.

The values of qph1l are:

qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point)
0.0375 0.0375 0.0750 1.0
0.0750 0.0750 0.1500 1.0
0.1125 0.1125 0.2250 1.0
0.1500 0.1500 0.3000 1.0
0.1875 0.1875 0.3750 1.0
0.2250 0.2250 0.4500 1.0
0.2625 0.2625 0.5250 1.0
0.3000 0.3000 0.6000 1.0
0.3375 0.3375 0.6750 1.0
0.3750 0.3750 0.7500 1.0 !(K point)
0.3875 0.3875 0.7750 1.0
0.4000 0.4000 0.8000 1.0
0.4125 0.4125 0.8250 1.0
0.4250 0.4250 0.8500 1.0
0.4375 0.4375 0.8750 1.0
0.4500 0.4500 0.9000 1.0
0.4625 0.4625 0.9250 1.0
0.4750 0.4750 0.9500 1.0
0.4875 0.4875 0.9750 1.0
0.5000 0.5000 1.0000 1.0 !(X point)
0.5500 0.5500 1.0000 1.0
0.6000 0.6000 1.0000 1.0
0.6500 0.6500 1.0000 1.0
0.7000 0.7000 1.0000 1.0
0.7500 0.7500 1.0000 1.0
0.8000 0.8000 1.0000 1.0
0.8500 0.8500 1.0000 1.0
0.9000 0.9000 1.0000 1.0
0.9500 0.9500 1.0000 1.0
1.0000 1.0000 1.0000 1.0 !(gamma point)
0.9500 0.9500 0.9500 1.0
0.9000 0.9000 0.9000 1.0
0.8500 0.8500 0.8500 1.0
0.8000 0.8000 0.8000 1.0
0.7500 0.7500 0.7500 1.0
0.7000 0.7000 0.7000 1.0
0.6500 0.6500 0.6500 1.0
0.6000 0.6000 0.6000 1.0
0.5500 0.5500 0.5500 1.0
0.5000 0.5000 0.5000 1.0 !(L point)
0.5000 0.4500 0.5000 1.0
0.5000 0.4000 0.5000 1.0
0.5000 0.3500 0.5000 1.0
0.5000 0.3000 0.5000 1.0
0.5000 0.2500 0.5000 1.0
0.5000 0.2000 0.5000 1.0
0.5000 0.1500 0.5000 1.0
0.5000 0.1000 0.5000 1.0
0.5000 0.0500 0.5000 1.0
0.5000 0.0000 0.5000 1.0 !(X point)
0.5000 0.0250 0.5250 1.0
0.5000 0.0500 0.5500 1.0
0.5000 0.0750 0.5750 1.0
0.5000 0.1000 0.6000 1.0
0.5000 0.1250 0.6250 1.0
0.5000 0.1500 0.6500 1.0
0.5000 0.1750 0.6750 1.0
0.5000 0.2000 0.7000 1.0
0.5000 0.2250 0.7250 1.0
0.5000 0.2500 0.7500 1.0 !(W point)
0.5000 0.2750 0.7250 1.0
0.5000 0.3000 0.7000 1.0
0.5000 0.3250 0.6750 1.0
0.5000 0.3500 0.6500 1.0
0.5000 0.3750 0.6250 1.0
0.5000 0.4000 0.6000 1.0
0.5000 0.4250 0.5750 1.0
0.5000 0.4500 0.5500 1.0
0.5000 0.4750 0.5250 1.0
0.5000 0.5000 0.5000 1.0 !(L point)
please can anyone give some solutions for this problem.

Thanks a lot
C.Kanagaraj

remove nph1l, qph1l

and use qpath + nqpath with the high symmetry points you want. See the AFLOW library for high symmetry pointshttp://en.wikipedia.org/wiki/Brillouin_zone