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

[Asad Mahmood]

Thanks for pointing out the error. But can you tell me how do I perform  an
scf calculation including both, the spin polarization and spin orbit
coupling, simultaneously ?

On Sat, Sep 1, 2018, 4:05 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> The problem is that noncolin=.true. and nspin=2 are not compatible. Kind
> regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Fri, 31 Aug 2018, 23:11 Asad Mahmood, <amahmood at phys.qau.edu.pk> wrote:
>
>> 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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