[Pw_forum] Pwcond error

Wed Dec 24 21:04:05 CET 2014

Dear Raha.
What is your system? It does not seem to be correct to me ...
Look at examples at my home page, for examples, how to run pwcond.
regards,
Alexander

2014-12-24 11:52 GMT+01:00 raha khalili <khadije.khalili at gmail.com>:
>
> Dear Gabriele,
>
> Thank you in advance for your reply.
>
> Best,
> Raha
>
>
> On Wed, Dec 24, 2014 at 2:36 PM, Gabriele Sclauzero <
> gabriele.sclauzero at gmail.com> wrote:
>
>>
>> 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
>>
>>  _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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