occupancy matrix
Obviously, the dmat numbers are complex, i.e. you have the real and
imaginary part of each element in case.dmatup/dn and thus 14 numbers in
each row.
Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani:
> Dear Wien2k community
>
>
> I couldn't fully understand the form
atrix
Obviously, the dmat numbers are complex, i.e. you have the real and
imaginary part of each element in case.dmatup/dn and thus 14 numbers in
each row.
Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani:
> Dear Wien2k community
>
>
> I couldn't fully understand the format of
the system to have the chosen occupation.
4) Save the calculation with save_lapw
5) Do the final calculation with -orb:
runsp_lapw -orb ...
F. Tran
On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:
>Date: Fri, 26 Jul 2019 13:35:23
>From: "Ranasinghe, Jayangani"
save_lapw
5) Do the final calculation with -orb:
runsp_lapw -orb ...
F. Tran
On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:
>Date: Fri, 26 Jul 2019 13:35:23
>From: "Ranasinghe, Jayangani"
>Reply-To: A Mailing list for WIEN2k users
>To: "wien@zeus.theochem
Dear wien2k community
What is the procedure to control the occupancy matrix in Wien2k to tackle the
meta-stable states of f-electron system?
Thank you
Jayangani
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.
eplot) at which geometry E is the lowest,
there is no other choice than to manually enter in case.struct
the lattice constants and angles of that geometry.
On Thursday 2016-10-27 20:07, Ranasinghe, Jayangani wrote:
>Date: Thu, 27 Oct 2016 20:07:43
>From: "Ranasinghe, Jayangani&quo
(but not necessarily ) with the same method used for the
final calculation of the electronic structure. Note that with WIEN2k
it is not possible to optimize the position of atoms with SOC since
the forces are wrong with SOC.
F. Tran
On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote:
>D
Dear WIEN2k users
For my system I need to add all Hubbard U + spin polarization + Spin orbital
coupling. I need to be sure whether I am doing it wright way. I m doing it as
given below. Please correct me if I am doing it wrong
01. Initialize with spin polarization and then do volume optimizatio
8 matches
Mail list logo