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

[Hüsnü Kara]

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 < [ 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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