Re: [Wien] Problems with case.weighf file

2015-03-19 Thread Peter Blaha
Could it be that either your case.inhf file is not correct or that you do not have enough bands on all k-points (emax in case.in1) or NUME is too small in param.inc of SRC_lapw1 or ... ? I guess you need to debug it by putting a print statement in read_weight.f and check/printout what it

[Wien] Problems with case.weighf file

2015-03-18 Thread Fons Paul
I am still following up on my attempts at running a hybrid calculation. After seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have attempted again with four Ifiniband-connected nodes, each with 24 cores to carry out a PBE calculation. There are a total of four k-points