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

[Hüsnü Kara]

Dear Paolo and Others,

Thank you very much,

Best Regards,

----- Orijinal Mesaj -----
Kimden: "Paolo Giannozzi" <p.giannozzi at gmail.com>
Kime: "Quantum Espresso" <users at lists.quantum-espresso.org>
Gönderilenler: 27 Ağustos Pazartesi 2018 16:23:16
Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit	contribution

On Mon, Aug 27, 2018 at 3:13 PM, Hüsnü Kara < [ mailto:husnukara at konya.edu.tr | 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" < [ mailto:husnukara at konya.edu.tr | husnukara at konya.edu.tr ] > 
Kime: "Quantum Espresso" < [ mailto:users at lists.quantum-espresso.org | 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" < [ mailto:arvifis at gmail.com | arvifis at gmail.com ] > 
Kime: "Quantum Espresso" < [ mailto:users at lists.quantum-espresso.org | 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: [ mailto:husnukara at konya.edu.tr | husnukara at konya.edu.tr ] | [ 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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