[Pw_forum] Unable to separate respective spin eigenvalues?

[Giovanni Cantele]

from PP/src/bands.f90 :

  IF (spin_component/=1.and.nspin/=2) &
     CALL errore('punch_bands','incorrect spin_component',1)


So, you’ll never get a spin-up and spin-down band structure unless you specify in your input
spin and strarting_magnetization variables.

Giovanni

PS see also pw.x input description:

In the spin-orbit case starting with zero
starting_magnetization on all atoms imposes time reversal
symmetry. The magnetization is never calculated and
kept zero (the internal variable domag is .FALSE.).



> On 25 Jul 2016, at 21:54, Henry J Seeley <hseeley at uoregon.edu> wrote:
> 
> Please, any insight would be much appreciated.
> 
> Thank you,
> Hank Seeley
> 
> On 2016/07/22 14:13, Henry J Seeley wrote:
>> Hello QuantumEspresso community,
>> 
>> I finished performing some spin-orbit calculations on Lead Sulfide,
>> and I'm now attempting to separate out the electron bands with respect
>> to their spins (up/down). Using 'bands.x' with the 'spin_component'
>> option, I hoped to receive spin up or down eigenvalues. I'm having
>> some trouble however; when I try this option on 'spin_component=1', I
>> receive all my bands back (no spin separation), and when I use
>> 'spin_component=2' I get the following error:
>> 
>> "
>>     Error in routine punch_bands (1):
>>     incorrect spin_component
>> "
>> 
>> Perhaps this is related to my XC functional or pseudopotential?
>> Here are the relevant parts of my SCF input file:
>> 
>> 
>> "
>> &CONTROL
>>  ...
>>  wf_collect = .true. ,
>>  verbosity = 'high' ,
>> /
>> 
>> &SYSTEM
>> ...
>>  noncolin = .true. ,
>>  lspinorb = .true. ,
>> /
>> 
>> ATOMIC_SPECIES
>>  Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
>>  S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
>> "
>> 
>> 
>> Thank you very much for your time,
>> Hank Seeley
>> Chemistry Department, University of Oregon
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele