[Pw_forum] Too big atomic spheres error

[Gabriele Sclauzero]

Dear Khadije,

     If you withheld the atomic positions is difficult to understand 
your problem and give suggestions. I guess the one below is the 
scattering region. What about the leads? If you specify prefixt, then 
you need to use bdl to compute transmission (assuming that your cell 
also contains the leads).

Are you sure you have understood the setup for a transmission calculation?
I would strongly suggest you to go through examples 1 and 2 in 
PWCOND/examples and make sure you understand them.
Then you can go back to your system. Also, I would suggest to start with 
the collinear calculation, because calculations including spin-orbit are 
much more costly and you might just waste a lot of computer time if you 
are not sure of what you are doing.

HTH

GS

On 04/14/2014 10:08 AM, raha khalili wrote:
> 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 <mailto:kh.khalili at stu.umz.ac.ir>
>
>
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-- 
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze

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