Dear Lyudmila,
Thank you for the reply. I agree that this looks like LAPACK related
stuff. I'm curious though, how does it get there?
My case.inso and case.struct are fine I hope (case.struct is an effect
of geometry optimization, and it looks fine in xcrysden and the forces
are small). See
Read the UG, where it is described in detail how one should proceed.
Am 29.06.2016 um 16:13 schrieb Jing Qun:
Hi,
Can anyone tell me how to perform the local mBJ?
In $WIENROOT/SRC_lapw0/vxclm2.f, it said:
! potential option 30: "local" modified Becke-Johnson for the exchange
potential and
!
Dear Niraj Aryal,
Sorry for the delayed reply. I will give my two Euro cents on your
report below. If you have solved the problem in the meantime, please
tell us what it was.
On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> The crystal I am working is Zr2Te2P which has rhombohedral lattice
>
Dear Subhasis,
Sorry for the delayed reply.
On 06/20/2016 11:51 AM, Subhasis Samanta wrote:
> I want to plot the wannier f orbitals for Yb doped inverse
> spinel ferrite. I have performed the spin polarized calculation. Can you
> please give some suggestions how to choose the origin
Dear all,
the purpose of my calculations is to get dE/dk of charge carriers for specific
band number in point (x,y,z).
For this after common wien calculations I use two methods (I do calculations
for Bi2Te3 in symmetric point (x,x,x)):
1. I create klist file with points with coordinates:
*Hi wien2k users *
*I have been working on a full Heusler alloy Ru2TiSi. Number of valence
electrons are 24 and magnetic moment is zero. So, I performed a calculation
without spin polarization. I observed that there was a very small DoS (0.33
/Ry)crossing at fermi level,they were due to d
29.06.2016 12:11, Maciej Polak wrote:
I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).
info in pzheevx16 5 2 1
{1,0}: On entry to
PZUNMTR parameter number
Dear WIEN2k Developers and Users,
I have trouble with running run_lapw with the "so" switch in parallel.
What I get is an error:
Missing }.
> stop error
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).
From a brief look at the lapwsopara_lapw
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