Re: [Wien] Problems with hf and so

Yes, one more bug. In calc_cnk.F, at line 156 replace weigh_redk(1:nboccmax,ikfr) = weigh_redk_ibz(1:nboccmax,ikir)/dble(nkstarredkall(ikir)) by weigh_redk(1:maxval(nbocc_redk_ibz),ikfr) = weigh_redk_ibz(1:maxval(nbocc_redk_ibz),ikir)/dble(nkstarredkall(ikir)) and at line 343

Re: [Wien] Problems with hf and so

Thank you for your reply. The solution to the "-newklist" bug works (just to comment the line is also Ok). To better understand the "-redklist" bug, I recompiled the code with some debug flags on. The same GaAs example, $ init_lapw -b -vxc 19 $ run_lapw $ save_lapw -d PBE_min $ init_hf_lapw