[Wannier] A question based on No.23 example in wannier90 tutorial, GW calculation

[张侃]

Dear sir,

Good afternoon and hello to everyone.

Recently, I have been learning GW approximation by following the 23th example in wannier90 tutorial. Here I got stuck by such a error when execute a python script (gw2wannier90.py) in the step 12.




python ./gw2wannier90.py /****/xx mmn amn
------------------------------

##############################

### gw2wannier90 interface ###

##############################

Kpoints number: 160
Exclude bands option is used: be careful to be consistent
G0W0 QP corrections read from  ****/xx.gw.unsorted.eig
Adding GW QP corrections to KS eigenvalues
Sorting
GW eigenvalues sorted
------------------------------

writing ****/xx.gw.eig
****/xx.gw.eig  written.
----------
AMN module
---------

Traceback (most recent call last):
  File "./gw2wannier90.py", line 188, in <module>
    amn=AMN[BANDSORT[ik],:,ik]
IndexError: arrays used as indices must be of integer (or boolean) type




Previously, I run the silicon example, and my system with 4x4x10 k-points in all scf and nscf steps and including QP corrections, in which no errors occurred and results can be output successfully. In the current set, I only change k-pints in scf file to 10x10x28, 8x8x22 in gw.nscf file, and keep 4x4x10 in nscf file. QP corrections were calculated on 4x4x10 grids. Here is my system in QE input form.




 &system
    ibrav           =   4
    celldm(1)       =  15.404044704
celldm(2)       =  1
celldm(3)       =  0.3152290323095
celldm(4)       =  120.0002
celldm(5)       =  90.0001
celldm(6)       =  90.0001
    nat             =   2
    ntyp            =   1
ecutwfc = 33.07
/
 &electrons
    conv_thr        =   1.D-12
    diagonalization =  'cg'
/
ATOMIC_SPECIES
C  12.01  C_ONCV_PBE_fr.upf
ATOMIC_POSITIONS {crystal}
C  0.0000000052642122  0.0000000052642122  0.7583378343976648
C  0.9999999947357878  0.9999999947357878  0.2416621656023352




Can you give some guidance to solve this problem, thank you.

All best,

K.Z.




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