Phonons, DFPT, electron-phonon, electric-field response, mechanical response…
Moderators: mverstra, joaocarloscabreu
-
cocoinsky
- Posts: 2
- Joined: Sat Apr 04, 2020 3:19 pm
Post
by cocoinsky » Mon Apr 06, 2020 10:09 am
Dear Sir,
I want to ask a question about dealing NLO calculation with "Analysis of the DDB" in the link:
https://docs.abinit.org/tutorial/nlo/,
(Linear and non-linear responses from density functional perturbation theory (DFPT))
which is the fifth step with the command "anaddb < tnlo_5.files > out5".
- tnlo_5.in
tnlo_5.out
tnlo_4.ddb.out
tnlo_5_thm_dummy
tnlo_5_gkk_dummy
tnlo_5_ep_dummy
tnlo_5_ddk_dummy
The tnlo_5.in is that:
- rfmeth 1
enunit 0
eivec 1
chneut 2
selectz 0
# Flags
#*******
dieflag 1
ifcflag 0
thmflag 0
nlflag 1
elaflag 3
piezoflag 3
instrflag 1
# Nonlinear response calculation
#*******************************
ramansr 1
alphon 1
prtmbm 1
# Wavevector list number 1
**************************
nph1l 1
qph1l 0.0 0.0 0.0 1.0 #
# Wave vector list no. 2
#***********************
nph2l 1
qph2l 0.0 0.0 1.0 0.0
The error is that :
- --- !ERROR
src_file: anaddb.F90
src_line: 436
mpi_rank: 0
message: |
Cannot find block corresponding to non-linear optical susceptibilities in DDB file
...
I have calculated the official examples for AlAs, no errors appeared. Then, I choose LiIO3 as my first start to calculate the NLO properties. But always with this error. Hope for your help!
Detail input is submitted as attachments! Looking forward to your reply!
-
Attachments
-
tnlo_2.in- Responses to electric fields and atomic displacements.
- (5.72 KiB) Downloaded 235 times
-
- tnlo_3.in
- Responses to strain.
- (2.7 KiB) Downloaded 178 times
-
- tnlo_4.ddb.out
- (89.36 KiB) Downloaded 185 times
-
- tnlo_4.in
- Merge of the DDB.
- (636 Bytes) Downloaded 194 times
-
ebousquet
- Posts: 469
- Joined: Tue Apr 19, 2011 11:13 am
- Location: University of Liege, Belgium
Post
by ebousquet » Mon Apr 20, 2020 8:09 am
Dear cocoinsky,
This is because you have forgotten to update the input flag rfatpol according to the number of atom you have in your new unit cell. AlAs has 2 atoms but you have more atoms in your case (10). The code is thus complaining that some derivative terms are missing because you asked to do atomic displacement perturbations with atom 1 and 2 only.
Best wishes,
Eric
