[QE-users] Problems with DFT+U and spin-orbit coupling

[Payal Chaudhary 5-Yr IDD Material Sci. & Tech.]

I'm attaching the input files here.

On Mon, Oct 22, 2018 at 10:30 AM Payal Chaudhary 5-Yr IDD Material Sci. &
Tech. <payal.chaudhary.mst14 at iitbhu.ac.in> wrote:

> Dear users,
>
> I am trying to do DFT+U calculations on a system which involves spin-orbit
> coupling. When the calculations are done without considering spin-orbit
> coupling, or without using +U, the program runs without errors. When the
> two are included together, there is the following error during DOS
> calculation:
>
> Error in routine d_matrix_so (7):
> D_S (j=1/2) for this symmetry operation is not unitary
>
> This error has been mentioned in this mailing list a few times already,
> but no solution has been proposed till now. Any help will be greatly
> appreciated.
>
> I tried changing the kinetic energy cutoff, k-points and degauss values
> but the error persists.
>
> I am using QE version 6.3.
>
> Thanks and regards,
> Payal Chaudhary
> Senior graduate
> IIT (BHU) Varanasi
> India
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181022/074c11c1/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.in
Type: application/octet-stream
Size: 814 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181022/074c11c1/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pdos.in
Type: application/octet-stream
Size: 65 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181022/074c11c1/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.in
Type: application/octet-stream
Size: 778 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181022/074c11c1/attachment-0002.obj>