[QE-users] Spin-polarized scf calculation without spin-orbit contribution

[Paolo Giannozzi]

On Mon, Aug 27, 2018 at 3:13 PM, Hüsnü Kara <husnukara at konya.edu.tr> wrote:


>  ..   .....   *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
>  ..   .....   *.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
>  ..   .....   *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
>  ..   .....   *.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
>

all these are fully relativistic pseudopotentials, suitable for spin-orbit
calculations ...

 FR-PP please use lspinorb=.true.
>

... so you get the above message. Use PP's without "rel" in the name for
"normal" calculations, without relativistic effects

Paolo

Best Regards,
>
> ----- Orijinal Mesaj -----
> Kimden: "Hüsnü Kara" <husnukara at konya.edu.tr>
> Kime: "Quantum Espresso" <users at lists.quantum-espresso.org>
> Gönderilenler: 27 Ağustos Pazartesi 2018 15:43:20
> Konu: Re: [QE-users] Spin-polarized scf calculation without
>  spin-orbit      contribution
>
> Dear Rebeza and Hüseyin,
>
> My first e-mail was mistake that there were no lines like following.
>
>  noncolin = .true
>  lspinorb = .true
>
> The code advices me to add these two lines.
>
> Best Regards,
>
> ----- Orijinal Mesaj -----
> Kimden: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Kime: "Quantum Espresso" <users at lists.quantum-espresso.org>
> Gönderilenler: 27 Ağustos Pazartesi 2018 15:34:02
> Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit
> contribution
>
> Dear if you are performing non-colinear calculation (noncolin = .true.),
> you must use SO coupling and the tag nspin=4.
>
> Best
>
> Arles V. Gil Rebaza
> Instituto de Física La Plata
> Argentina
>
> 2018-08-27 9:22 GMT-03:00 Hüsnü Kara < [ mailto:husnukara at konya.edu.tr |
> husnukara at konya.edu.tr ] > :
>
>
> Dear All,
>
> I want to make the scf calculation which is spin-polarized without
> spin-orbit contribution.
>
> When I try it like following:
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> &control
> calculation = 'scf'
> pseudo_dir = '/truba/home/.../qe-6.0/pseudo/'
> /
> &system
> ibrav = 0
> nat = 128
> ntyp = 4
> starting_magnetization(1) = 1
> starting_magnetization(2) = 1
> starting_magnetization(3) = 1
> starting_magnetization(4) = 1
> nspin = 2
> occupations = 'smearing'
> smearing = 'gaussian'
> degauss = 0.01
> ecutwfc = 300.0
> noncolin = .true
> lspinorb = .true
> /
> &electrons
> diagonalization = 'david'
> conv_thr = 1.0d-4
> /
> K_POINTS automatic
> 1 1 1 1 1 1
> CELL_PARAMETERS bohr
> ...... ......
> ATOMIC_SPECIES
> ...... ......
> ATOMIC_POSITIONS crystal
> ...... ......
>
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>
> The code gives error and enforces me to make the scf calculation with
> spin-orbit coupling.
>
> Please could you help me?
>
> Best Regards,
>
>
>
>
>
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>
>
> --
> Arles V.
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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