Re: [Wien] running with Hubbard U

Well, I'm afraid you made some error which we do not know since you never send us all your commands. Eventually, edit $WIENROOT/runsp  and put -xf in the first line. This gives you a lot of output, but one can trace what happens towards the end and where it happens. (Eventually you also need

Re: [Wien] running with Hubbard U

Prof Blaha, Thank for your reply; -- Did you check case.inorb and indmc ? ***yes, they seem fine Check case.dmatup and dn. ***I do not know what to check, but they seem right Can you use the grep command on the commandline ? ***yes Am 12.07.2023 um 04:30 schrieb delamora: I am ru

Re: [Wien] running with Hubbard U

Did you check case.inorb and indmc ? Check case.dmatup and dn. Can you use the grep command on the commandline ? Am 12.07.2023 um 04:30 schrieb delamora: I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4 So I have the struct file then I initiate the calculation then I run init_orb