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

[Fariba Nazari]

According to the error:
Add lspinorb=.true.  to the input


Regards
Fariba 
IASBS
On Mon, 27/08/2018 09:13 AM, Hüsnü Kara <husnukara at konya.edu.tr> wrote:
> 
Dear Users,
> 
> My *.in file is 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
>  /
>  &electrons
>     diagonalization = 'david'
>     conv_thr = 1.0d-4
> /
> K_POINTS automatic
>  1 1 1  1 1 1
> CELL_PARAMETERS bohr
>  ..   .....   
> ATOMIC_SPECIES
>  ..   .....   *.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
> ATOMIC_POSITIONS crystal
> .... ....
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> 
> When I run this *.in file, I get following error message:
> 
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>  FR-PP please use lspinorb=.true.
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> 
> 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 < [ 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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