ABINIT Discussion Forums

i woulde like to calculate GW for ZnO but i give error messagge

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setup_sigma.F90:598:ERROR
k-point -0.125 0.000 0.000 not in the set of kbz
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it is writen in log file but i cant log file because it is too big for upload

what is the problem ?

this is my .in file

You should define a k-point grid that contains the kpt at which you need the GW corrections.
Look at the input variables kptopt and ngkpt.

thank you for help but now i give a message like this


m_bz_mesh.F90:2192:ERROR
Not able to found umklapp G0 vector such as k1-k2 = kf+G0
point1 = 5 -1.25000000E-01 3.75000000E-01 0.00000000E+00
point2 = 3 -3.75000000E-01 -1.25000000E-01 0.00000000E+00

That's because the values of ecutwfn, ecutsigx and ecuteps were set to exceedingly small values for this example file. Same goes for nband...