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

[Lorenzo Paulatto]

You don't set nspin=2

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Sat, 1 Sep 2018, 13:16 Asad Mahmood, <amahmood at phys.qau.edu.pk> wrote:

> 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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