References :
Responses in the presence of an applied electric field
XJ Wang and D. Vanderbilt, Phys. Rev. B 75, 115116 (2007).
XJ Wang and D. Vanderbilt, Phys. Rev. B 74, 054304 (2006). The calculations require three steps: 1. run a scf ground-state calculation at zero electric field to get wave functions for the ground-state calculation in finite electric fields. 2. run a scf ground-state calculation in finite electric field. The electric field is controlled by the input variable 'efield'. And 'berryopt' should be 4. The input variable 'kptopt' should be set to be 2. 3. Based on the ground-state wave functions obtained in step (2), linear response calculations of phonon perturbation and electric field perturbation are performed. The critical input variables are: rfphon30 1 rfatpol30 1 2 rfdir30 1 1 1 rfelfd30 3 #turn on electric field perturbation in finite electric field. nqpt30 1 kptopt30 3 berryopt30 4 nsym30 1 #use no symmetry qpt30 0.0 0.0 0.0 The choice of k-point sampling N x N x N should be the same in the three steps and N is restricted to the even integers (2,4,6,8...). New subroutines: 72_response/edie3 72_response/gbefd3 72_response/bec3 72_response/die3 72_response/fedyout3 Modified subroutines: 79_seqpar_mpi/respfn 79_seqpar_mpi/loper3 72_response/mkcor3 72_response/eneres3 72_response/vloca3 72_response/scfcv3 72_response/cgwf3 72_response/vtorho3 79_seqpar_mpi/abinit.src 72_response/abinit.src notes:I am not sure if I should change interfaces_72_response or not, although the function arguments of scfcv3.F90 are changed.
XJ Wang and D. Vanderbilt, Phys. Rev. B 75, 115116 (2007).
XJ Wang and D. Vanderbilt, Phys. Rev. B 74, 054304 (2006). The calculations require three steps: 1. run a scf ground-state calculation at zero electric field to get wave functions for the ground-state calculation in finite electric fields. 2. run a scf ground-state calculation in finite electric field. The electric field is controlled by the input variable 'efield'. And 'berryopt' should be 4. The input variable 'kptopt' should be set to be 2. 3. Based on the ground-state wave functions obtained in step (2), linear response calculations of phonon perturbation and electric field perturbation are performed. The critical input variables are: rfphon30 1 rfatpol30 1 2 rfdir30 1 1 1 rfelfd30 3 #turn on electric field perturbation in finite electric field. nqpt30 1 kptopt30 3 berryopt30 4 nsym30 1 #use no symmetry qpt30 0.0 0.0 0.0 The choice of k-point sampling N x N x N should be the same in the three steps and N is restricted to the even integers (2,4,6,8...). New subroutines: 72_response/edie3 72_response/gbefd3 72_response/bec3 72_response/die3 72_response/fedyout3 Modified subroutines: 79_seqpar_mpi/respfn 79_seqpar_mpi/loper3 72_response/mkcor3 72_response/eneres3 72_response/vloca3 72_response/scfcv3 72_response/cgwf3 72_response/vtorho3 79_seqpar_mpi/abinit.src 72_response/abinit.src notes:I am not sure if I should change interfaces_72_response or not, although the function arguments of scfcv3.F90 are changed.
ABINITv6.12.3 Production release
