计算可以获得所有的DDB文件。

Step 4:合并DDB文件

Step 5:使用ABINIT软件包中的anaddb计算所需点的声子谱

!Input file for the anaddb code. Analysis of the SiO2 DDB !Flags ifcflag

1

! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB) brav 2 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.) ngqpt 12 12 12 ! Monkhorst-Pack indices nqshft 1 ! number of q-points in repeated basic q-cell q1shft 3*0.0 !Effective charges asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically chneut 0 ! Charge neutrality requirement for effective charges. !Interatomic force constant info dipdip 0 ! Dipole-dipole interaction treatment !Phonon band structure output for band2eps - See note near end for ! dealing with gamma LO-TO splitting issue. eivec 2 !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 71 ! number of phonons in list 1 qph1l 0.0000 0.0375 0.0750 0.1125 0.1500 0.1875 0.2250 0.2625 0.3000 0.3375 0.0000 0.0375 0.0750 0.1125 0.1500 0.1875 0.2250 0.2625 0.3000 0.3375 0.0000 0.0750 0.1500 0.2250 0.3000 0.3750 0.4500 0.5250 0.6000 0.6750 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 !(gamma point)