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

[Lorenzo Paulatto]

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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