[Pw_forum] Pwcond error
raha khalili
khadije.khalili at gmail.com
Thu Dec 25 20:29:46 CET 2014
Dear Alex,
Thank you so much for your kind helping.
My structure is consist of an adenine molecule connected to Au
electrodes via sulphur atoms. I used one scf calculation for my
structure and based on your examples I am not sure I am in right way.
Could you help me please?
Thank you in advance.
Best,
Raha
On 12/24/14, Alex Smogunov <asmogunov at gmail.com> wrote:
> 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
>>
>
--
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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