DDB file does not contain GS etotal

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DDB file does not contain GS etotal

Postby gswylq » Sat Dec 01, 2018 11:28 am

Hi everybody,
I am calculate the polarization, elastic constants and piezoelectric properties. I have obtained the correct results and are published several years ago throuth the anaddb in the abinit-7.6.3.
But I do not obtain the results when I use the anaddb in the abinit-8.10.1.
The input file for the anaddb code is as follows:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
elaflag 3 !the flag for the elastic constant
piezoflag 3 !the flag for the piezoelectric constant
instrflag 1 !the flag for the internal strain tensor
dieflag 3
polflag 1

!the effective charge part
chneut 1 !enforce Born effective charge neutrality
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
asr 0
symdynmat 0
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

The error is as follow:

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
--- !ERROR
src_file: anaddb.F90
src_line: 383
mpi_rank: 0
message: |
DDB file does not contain GS etotal
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

I will be very grateful if you give me some advice.
Thank you.
Q. Li
gswylq
 
Posts: 5
Joined: Tue Jun 17, 2014 2:07 am

Re: DDB file does not contain GS etotal

Postby ebousquet » Wed Dec 05, 2018 11:08 am

Dear Q. Li,
The DDB file should contain the DDB of the ground state calculation on the top of the DFPT ones to have the residual of the forces you have in your system. If you don't have it, run a single point energy GS to get the DDB and merge it with the DFPT ones (However, this problem should have been observed with older version of anaddb...).
Best wishes,
Eric
ebousquet
 
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium


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