[Pw_forum] Too big atomic spheres error

[raha khalili]

Dear PW users

I am trying to calculate transmission coefficient of a molecular wire
using espresso-5.0.2. The output returns with the error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init_orbitals (1):
     Too big atomic spheres
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Below is the input for scf calculation and pwcond.x:

&control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='adn',
    tprnfor = .true.
    pseudo_dir = '/home/khalili/espresso-5.0.2/pseudo',
    outdir='./'
 /
 &system
    ibrav= 0, celldm(1)=5.613142761,
    nat= 21, ntyp= 5,
    ecutwfc = 27,
    ecutrho = 391,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
    lspinorb=.true.
    noncolin = .true.
 /
 &electrons
    diagonalization='david'
    electron_maxstep = 500,
    mixing_mode = 'plain'
    mixing_beta = 0.3
    conv_thr =  1.0d-7
/
ATOMIC_SPECIES
 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-n-rrkjus_psl.0.1.UPF
 Au  196.966   Au.rel-pz-dn-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS
...
CELL_PARAMETERS cubic
 5.613142761   0.0   0.0
 0.0   5.613142761   0.0
 0.0   0.0   5.613142761
K_POINTS {Automatic}
 1 1 4 1 1 1

&INPUTCOND
    outdir = './',
    prefixt = 'adn',
    tran_file = 'trans.AdnAu',
    ikind = 1,
    energy0 = 1.d0,
    denergy=-0.4d0,
    ewind=1.d0,
    epsproj=1.d-3,
    nz1 = 1,
 /
    1
    0.0  0.0  1.0
    100

I appreciate any help.

Regards

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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