ERROR kptopt=0 W90

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

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resu
Posts: 3
Joined: Sun Jun 07, 2020 2:10 pm

ERROR kptopt=0 W90

Post by resu » Sun Jun 07, 2020 2:18 pm

Dear all,

I am trying to generate the UNK files for wannier90, by means of Abinit's interface to it. Precisely, what I want are the UNK files for particular high-symmetry points in the BZ, not in a grid of the BZ or along a path. For that, I try to use kptopt=0, but Abinit stops. I write the lines of log, .out and .in files at the end of this message. Which is the problem? is there a way to generate the UKN files for particular k-points? Thank you.

ERROR in LOG file

mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1

** mlwfovlp_setup: call wannier90 library subroutine wannier_setup
Non-symmetric k-point neighbours!
Error: examine the output/error file for details
Non-symmetric k-point neighbours!


ERROR in .out file

mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1

.in file

iscf3 -2
nstep3 0 #just read WFs and generate UNK files
#kptopt3 3 #dont use symmetries to generate grid, needed for W90
#ngkpt3 5 5 7
irdden3 1 # Read DEN file
prtwant3 2 # Call to Wannier90
w90prtunk3 1 # Print UNK files
kptopt3 0
nkpt3 6
nshiftk3 1
shiftk3 0.0 0.0 0.0
kpt3 0.0 0.0 0.0
0.0 0.5 0.0
0.5 0.5 0.0
0.0 0.0 0.5
0.0 0.5 0.5
0.5 0.5 0.5

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