[Pw_forum] pesudopotential&magnetization

[raha khalili]

Dear QE users

I want to do relax calculation of a structure consist of a molecule and two
gold electrode. My goal is investigation of electronic properties of it. I
can not find same pseudopotential of all types of my atoms. I send you my
input data. Could you tell me please I am in right way? (especially about
pseudopotential and starting magnetization)

Regards


&control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='adn',
    tprnfor = .true.
    pseudo_dir = '/home/client3/espresso-5.0.2/pseudo',
    outdir='./'
/
&system
    ibrav= 0, celldm(1)=6.0,
    nat= 19, ntyp= 5,
    ecutwfc = 25.0,ecutrho = 250.0,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
    lspinorb=.true.
    noncolin = .true.
    starting_magnetization(1) = 0.5
/
&electrons
    diagonalization='david'
    electron_maxstep = 500,
    mixing_mode = 'plain'
    mixing_beta = 0.3
    conv_thr =  1.0d-8
/
&ions
            ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Au  196.96655 Au.rel-pz-rrkjus.UPF
C   12.0107   C.pz-rrkjus.UPF
H   1.0       H.pz-rrkjus.UPF
N   14.0067   N.pz-rrkjus.UPF
S   32.065    S.pz-bhs.UPF
ATOMIC_POSITIONS
N       -0.001982938   0.230993702  -0.126267444
C        0.011657868  -0.187962841  -0.134183403
N        0.024807542  -0.460051491   0.184774399
C        0.019635857  -0.257930364   0.555689576
C        0.001942007   0.178632788   0.618355924
C       -0.008551406   0.428133662   0.250766152
N       -0.030338413   0.853452489   0.259663246
N       -0.000772533   0.276954983   1.044644415
C        0.015517737  -0.089029511   1.234177768
N        0.028859053  -0.425801333   0.956669836
S        0.008586376  -0.244314932  -0.606149130
H       -0.010172099   1.014390028  -0.015215078
H       -0.008987285   1.007498503   0.537942678
S        0.017126043  -0.174740372   1.647908104
H        0.041235192  -0.735852310   1.032928956
Au       0.008586376  -0.244314932  -1.306149130
Au       0.017126043  -0.174740372   2.247908104
Au       0.008586376  -0.244314932  -1.906149130
Au       0.017126043  -0.174740372   2.847908104
CELL_PARAMETERS cubic
 6.0   0.0   0.0
 0.0   6.0   0.0
 0.0   0.0   6.0
K_POINTS {Automatic}
 1 1 4 1 1 1

-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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