Re: [Wien] supercell calculation not converging

On 02.03.2015 23:37, saurabh samant wrote: Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to

Re: [Wien] Problems with hybrid calculation

Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should

[Wien] Problems with hybrid calculation

Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in

Re: [Wien] semicore band-ranges too large problem

I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to be in the origin 2 setting, but it looks like you have entered them in the origin 1 setting. You can use Bilbao Crystallographic Server's SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like VESTA [

[Wien] supercell calculation not converging

Dear WIEN2k users, Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many