[QE-users] Spin Polarized + Spin Orbit Coupling combined error

[Asad Mahmood]

Please reply anyone who may know the solution to this issue. It is very
urgent and I am unable to find it anywhere.

Anxiously waiting.

On Thu, Aug 30, 2018, 11:03 PM Asad Mahmood <amahmood at phys.qau.edu.pk>
wrote:

> Hi,
>
> In trying to compute spin-polarized band structure along-with turning on
> spin orbit coupling for hydrogenated silicene. For this I included the
> following lines in input file:
>
> nspin = 2
> starting_magnetization = 0.7
> noncolin = .true
> lspinorb = .true
>
> But I get an error:
>
>
>      Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:41:17
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI), running on     8 processors
>      R & G space division:  proc/nbgrp/npool/nimage =       8
>      Waiting for input...
>      Reading input from standard input
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine iosys (1):
>      noncolin .and. nspin==2 are conflicting flags
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> ~
>
>
> I tried by removing nspin = 2 but then the bands are no longer spin
> polarized. Please help.
>
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