[Pw_forum] Pwcond error

[raha khalili]

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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