[Pw_forum] Pwcond error

[Gabriele Sclauzero]

Please try to increase slightly ewind (set it to 3-4 eV), and surely you need to decrease epsproj to something between 10^-5 and 10^-6. You should in principle check how the solution converges with those parameters. They influence the choice of the 2d basis set (i.e., confront n2d with ngper*npol as you change those parameters).

HTH

GS

> Hi, 
> 
> I am doing a transmission calculation for a molecular wire, but I get an error when I doing it.
> 
> Could anyone kindly help me?
> 
> error:
> 
>  ngper, shell number =         1473         168
>  ngper, ngper*npol, n2d =         1473        2946         328
> ---  E-Ef =    3.0000000  k =    0.0000000   0.0000000
> ---  ie =          1  ik =          1
>  Nchannels of the left tip =            2
>  Right moving states:
>    k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>    0.1633443  -0.0000000   3.0000000
>    0.2266696  -0.0000000   3.0000000
>  Left moving states:
>    k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>   -0.1632933  -0.0000000   3.0000000
>   -0.2267428  -0.0000000   3.0000000
> 
>  to transmit
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine transmit (34):
>      problems with the linear system
> 
> mu input:
> 
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='mw',
>     tprnfor = .true.
>     pseudo_dir = '/home/khalili/espresso-5.1/pseudo',
>     outdir='./'
>  /
>  &system
>     ibrav= 0, celldm(1)=4.5, 
>     nat= 24, ntyp= 5,
>     ecutwfc = 45,
>     ecutrho = 500,
>     occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
>     lspinorb=.true.
>     noncolin = .true.
> /
>  &electrons
>     diagonalization='david'
>     electron_maxstep = 500,
>     mixing_mode = 'plain'
>     mixing_beta = 0.6
>     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 {angstrom}
> N       -0.353885581  -0.284530022  9.162225589  
> C       -0.281708039   1.038485778  9.315183662
> N       -0.022776117   1.703055915  10.458923909
> C        0.075422399   0.923947533  11.506837715
> C       -0.001416426  -0.482408098  11.482010936
> C       -0.204711524  -1.072155864  10.210377760
> N       -0.258687676  -2.391631349  10.077810212
> H       -0.161415486  -2.984008141  10.898364819
> H       -0.428159859  -2.790814768  9.158725471
> N        0.175939828  -1.012146204  12.687653784
> C        0.409994429   0.022569581  13.509380042
> N        0.322592635   1.213066330  12.817588267
> H        0.495699180   2.134366675  13.215223866
> S        1.014669480  -0.259337326  15.065655567
> S       -0.649524699   2.087736257  7.994874608
> Au       0.432081833   0.894194978  16.910713462
> Au      -0.571024380   1.058278724   6.000617954
> Au      -0.000000000  -0.441406607  19.131983492 
> Au       0.000000000   2.229796563  19.131983492 
> Au      -0.000000000  -0.441406607   3.779347924 
> Au       0.000000000   2.229796563   3.779347924 
> Au       0.000000000  -1.661486286   1.513165648 
> Au       0.000000000   3.449876242   1.513165648
> Au       0.000000000   0.894194978   1.513165648    
> CELL_PARAMETERS 
>  4.5   0.0   0.0  
>  0.0   4.5   0.0  
>  0.0   0.0   9.333103959 
> K_POINTS {Automatic}
>  1 1 4 1 1 1
> 
> %%%%%%%%%%%%
>  &INPUTCOND
>     outdir = './',
>     prefixt = 'mw',
>     tran_file = 'trans.mw',
>     ikind = 1,
>     energy0 = 3.d0,
>     denergy=-0.01d0,
>     ewind=1.d0,
>     epsproj=1.d-3,
>     nz1 = 1,
>  /
>     1
>     0.0  0.0  1.0
>     500
> 
> %%%%%%%%%%%%%%%%
> 
> 
> -- 
> 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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Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, 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
www.theory.mat.ethz.ch/people/postdocs/gsclauze

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