Re: [Wien] hf error -monolayer

Dear This is the corresponding case.in2 : TOT (TOT,FOR,STR,STRF,QTL,EFG,FERMI) -12.076.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TEMP 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 0 0 1 0 2 0

Re: [Wien] hf error -monolayer

Obviously your calculation is NOT at T=0 for the electronic system. You have probably TEMP/TEMPS in case.in2, which is the default choice for 2D systems. Provided your k-mesh is good, your T=0 gap is between band 38 and 39, VBM=-.18599 and CBM=-.13542, but check it with the band structure (it

Re: [Wien] hf error -monolayer

Dear I resolved the problem for in.0 and hf calculation is OK. but I have only one question : The band number 39 is occupied. In case.inhf, I put 42 as nband. But in the band structure plot , this band (n°39) is considered as conduction band . As I know , DFT-calculation by wien2k are