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 2:28 pm

Dear all,

I have a problem with the W90 interface. I want to generate UKN files for particular k-points, rather than for a grid of the BZ or along a path. For that, I set kptopt=0, but Abinit stops. I write the log, .out and .in file at the end of this message. Which is the reason of the error? How can generate the UKN files for these particular k-points?

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

in FILE

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

out FILE

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

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