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 f
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 conv
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 shap
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 iter
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 [ http:
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