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Hi, I'm trying to include e-field at Gamma for electron-phonon coupling calculations in semiconductor MoS2.
In the example file telphon_1.in, I replaced the crystal data with those corresponding to MoS2 and added:
I also use ngkpt 4 4 1 and kptopt 3 for all datasets

# DATASET 2: d/dk calculations
iscf2 -3 # Need this non-self-consistent option for d/dk
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolvrs2 0.0 # Cancel default for d/dk
tolwfr2 1.0d-26 # Use wave function residual criterion instead
prtwf2 1
# DATASET 3 : RF w/ electric field perturbation
getddk3 2 # d/dk wave functions from last dataset
rfelfd3 3 # Electric-field perturbation response only

there are two extra GKK files GKK13, GKK15 corresponding to e-field perturbation along direction 1 and 3.
both mrgddb, mrggkk worked fine. However, when I ran telphon_4 to compute linewidths, I got below error:
Please help! Thanks


read_gkk : reading 1WF header # 10 / 38
read_gkk : have read 1WF header # 10

read_gkk : # of kpt for this perturbation: 16

read_gkk : full zone qpt number 1 is 0.00000000E+00 0.00000000E+00 0.00000000E+00
hdr1%pertcase,ikpt_phon,iqptirred 13 16 1

Subroutine Unknown:0:ERROR
Partially filled perturbation