Re: [Pw_forum] pwcond error: NAN value of transmission

[Tianji Zhou]

Thanks a lot!

Tianji

> On Feb 9, 2018, at 12:29 PM, Paolo Giannozzi  wrote:
> 
> line 232 of PWCOND/src/compbs.f90, no quick fix (and not even a slow one, 
> unless somebody who knows the code has a look)
> 
>> On Fri, Feb 9, 2018 at 4:26 PM, zhout2  wrote:
>> Paolo,
>> 
>> Thank you very much for your reply!
>> Could you tell me which routine is involved, and is there a quick fix?
>> 
>> Best wishes,
>> Tianji
>> 
>> 
>> On 2018-02-09 08:12, Paolo Giannozzi wrote:
>> > On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi
>> >  wrote:
>> >
>> >> There are compiler options that catch invalid operations (e.g. -fpe0
>> >> for Intel compiler)
>> >
>> > well, no, -fpe-all=0. There is actually a division by zero. Thank you
>> > for reporting this
>> >
>> > Paolo
>> >
>> >  
>> >
>> >> Paolo
>> >>
>> >> On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:
>> >>
>> >>> Dear QE community,
>> >>>
>> >>> I was using pwcond.x to do conductance calculations for metals,
>> >>> which were successful in many systems, but failed in a few others,
>> >>> in which cases the calculated transmission coefficients are -NAN,
>> >>> as below:
>> >>>
>> >>> to transmit
>> >>>  Band j to band i transmissions and reflections:
>> >>> j i |T_ij|^2|R_ij|^2
>> >>>
>> >>> 1 --> 1-NAN-NAN
>> >>> 1 --> 2-NAN-NAN
>> >>> ...
>> >>> 1 --> 7-NAN-NAN
>> >>>Total T_j, R_j =   -NAN -NAN
>> >>>
>> >>> As the calculations were not interrupted and no error message was
>> >>> given, I am struggling to find the cause of error. Could someone
>> >>> offer some insight?
>> >>>
>> >>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared.
>> >>> The crystal structure I used should be correct, because for some
>> >>> other elements the calculations were successful. I'm attaching
>> >>> both scf and pwcond files, though there was nothing wrong I could
>> >>> notice with the scf step.
>> >>>
>> >>> Thanks and best regards,
>> >>>
>> >>> Tianji
>> >>>
>> >>> Tianji Zhou
>> >>> Department of Materials Science and Engineering
>> >>> Rensselaer Polytechnic Institute
>> >>>
>> >>> ___
>> >>> Pw_forum mailing list
>> >>> Pw_forum@pwscf.org
>> >>> http://pwscf.org/mailman/listinfo/pw_forum [1]
>> >>
>> >> --
>> >>
>> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> >> Phone +39-0432-558216 [2], fax +39-0432-558222 [3]
>> >
>> > --
>> >
>> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> > Phone +39-0432-558216, fax +39-0432-558222
>> >
>> >
>> >
>> > Links:
>> > --
>> > [1] http://pwscf.org/mailman/listinfo/pw_forum
>> > [2] tel:+39%200432%20558216
>> > [3] tel:+39%200432%20558222
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
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Re: [Pw_forum] pwcond error: NAN value of transmission

[Paolo Giannozzi]

line 232 of PWCOND/src/compbs.f90, no quick fix (and not even a slow one,
unless somebody who knows the code has a look)

On Fri, Feb 9, 2018 at 4:26 PM, zhout2  wrote:

> Paolo,
>
> Thank you very much for your reply!
> Could you tell me which routine is involved, and is there a quick fix?
>
> Best wishes,
> Tianji
>
>
> On 2018-02-09 08:12, Paolo Giannozzi wrote:
> > On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi
> >  wrote:
> >
> >> There are compiler options that catch invalid operations (e.g. -fpe0
> >> for Intel compiler)
> >
> > well, no, -fpe-all=0. There is actually a division by zero. Thank you
> > for reporting this
> >
> > Paolo
> >
> >
> >
> >> Paolo
> >>
> >> On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:
> >>
> >>> Dear QE community,
> >>>
> >>> I was using pwcond.x to do conductance calculations for metals,
> >>> which were successful in many systems, but failed in a few others,
> >>> in which cases the calculated transmission coefficients are -NAN,
> >>> as below:
> >>>
> >>> to transmit
> >>>  Band j to band i transmissions and reflections:
> >>> j i |T_ij|^2|R_ij|^2
> >>>
> >>> 1 --> 1-NAN-NAN
> >>> 1 --> 2-NAN-NAN
> >>> ...
> >>> 1 --> 7-NAN-NAN
> >>>Total T_j, R_j =   -NAN -NAN
> >>>
> >>> As the calculations were not interrupted and no error message was
> >>> given, I am struggling to find the cause of error. Could someone
> >>> offer some insight?
> >>>
> >>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared.
> >>> The crystal structure I used should be correct, because for some
> >>> other elements the calculations were successful. I'm attaching
> >>> both scf and pwcond files, though there was nothing wrong I could
> >>> notice with the scf step.
> >>>
> >>> Thanks and best regards,
> >>>
> >>> Tianji
> >>>
> >>> Tianji Zhou
> >>> Department of Materials Science and Engineering
> >>> Rensselaer Polytechnic Institute
> >>>
> >>> ___
> >>> Pw_forum mailing list
> >>> Pw_forum@pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum [1]
> >>
> >> --
> >>
> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216 [2], fax +39-0432-558222 [3]
> >
> > --
> >
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > Links:
> > --
> > [1] http://pwscf.org/mailman/listinfo/pw_forum
> > [2] tel:+39%200432%20558216
> > [3] tel:+39%200432%20558222
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] pwcond error: NAN value of transmission

[zhout2]

Paolo,

Thank you very much for your reply!
Could you tell me which routine is involved, and is there a quick fix?

Best wishes,
Tianji


On 2018-02-09 08:12, Paolo Giannozzi wrote:
> On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi
>  wrote:
> 
>> There are compiler options that catch invalid operations (e.g. -fpe0
>> for Intel compiler)
> 
> well, no, -fpe-all=0. There is actually a division by zero. Thank you
> for reporting this
> 
> Paolo
> 
>  
> 
>> Paolo
>> 
>> On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:
>> 
>>> Dear QE community,
>>> 
>>> I was using pwcond.x to do conductance calculations for metals,
>>> which were successful in many systems, but failed in a few others,
>>> in which cases the calculated transmission coefficients are -NAN,
>>> as below:
>>> 
>>> to transmit
>>>  Band j to band i transmissions and reflections:
>>>     j         i     |T_ij|^2    |R_ij|^2
>>> 
>>>     1 -->     1        -NAN        -NAN
>>>     1 -->     2        -NAN        -NAN
>>>     ...
>>>     1 -->     7        -NAN        -NAN
>>>    Total T_j, R_j =       -NAN     -NAN
>>> 
>>> As the calculations were not interrupted and no error message was
>>> given, I am struggling to find the cause of error. Could someone
>>> offer some insight?
>>> 
>>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared.
>>> The crystal structure I used should be correct, because for some
>>> other elements the calculations were successful. I'm attaching
>>> both scf and pwcond files, though there was nothing wrong I could
>>> notice with the scf step.
>>> 
>>> Thanks and best regards,
>>> 
>>> Tianji
>>> 
>>> Tianji Zhou
>>> Department of Materials Science and Engineering
>>> Rensselaer Polytechnic Institute
>>> 
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum [1]
>> 
>> --
>> 
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 [2], fax +39-0432-558222 [3]
> 
> --
> 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> Links:
> --
> [1] http://pwscf.org/mailman/listinfo/pw_forum
> [2] tel:+39%200432%20558216
> [3] tel:+39%200432%20558222
> 
> ___
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Re: [Pw_forum] pwcond error: NAN value of transmission

[Paolo Giannozzi]

On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi 
wrote:

There are compiler options that catch invalid operations (e.g. -fpe0 for
> Intel compiler)
>

well, no, -fpe-all=0. There is actually a division by zero. Thank you for
reporting this

Paolo


>
> Paolo
>
> On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:
>
>> Dear QE community,
>>
>> I was using pwcond.x to do conductance calculations for metals, which
>> were successful in many systems, but failed in a few others, in which cases
>> the calculated transmission coefficients are -NAN, as below:
>>
>>
>> to transmit
>>  Band j to band i transmissions and reflections:
>> j i |T_ij|^2|R_ij|^2
>>
>> 1 --> 1-NAN-NAN
>> 1 --> 2-NAN-NAN
>> ...
>> 1 --> 7-NAN-NAN
>>Total T_j, R_j =   -NAN -NAN
>>
>> As the calculations were not interrupted and no error message was given,
>> I am struggling to find the cause of error. Could someone offer some
>> insight?
>>
>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The
>> crystal structure I used should be correct, because for some other elements
>> the calculations were successful. I'm attaching both scf and pwcond files,
>> though there was nothing wrong I could notice with the scf step.
>>
>> Thanks and best regards,
>>
>> Tianji
>>
>>
>>
>> Tianji Zhou
>> Department of Materials Science and Engineering
>> Rensselaer Polytechnic Institute
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] pwcond error: NAN value of transmission

[Paolo Giannozzi]

There are compiler options that catch invalid operations (e.g. -fpe0 for
Intel compiler). Unfortunately each compiler, and sometimes each compiler
version, has its own set.

Paolo

On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:

> Dear QE community,
>
> I was using pwcond.x to do conductance calculations for metals, which were
> successful in many systems, but failed in a few others, in which cases the
> calculated transmission coefficients are -NAN, as below:
>
>
> to transmit
>  Band j to band i transmissions and reflections:
> j i |T_ij|^2|R_ij|^2
>
> 1 --> 1-NAN-NAN
> 1 --> 2-NAN-NAN
> ...
> 1 --> 7-NAN-NAN
>Total T_j, R_j =   -NAN -NAN
>
> As the calculations were not interrupted and no error message was given, I
> am struggling to find the cause of error. Could someone offer some insight?
>
> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The
> crystal structure I used should be correct, because for some other elements
> the calculations were successful. I'm attaching both scf and pwcond files,
> though there was nothing wrong I could notice with the scf step.
>
> Thanks and best regards,
>
> Tianji
>
>
>
> Tianji Zhou
> Department of Materials Science and Engineering
> Rensselaer Polytechnic Institute
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] pwcond error: NAN value of transmission

[zhout2]

Dear QE community,

I was using pwcond.x to do conductance calculations for metals, which 
were successful in many systems, but failed in a few others, in which 
cases the calculated transmission coefficients are -NAN, as below:



to transmit
 Band j to band i transmissions and reflections:
j i |T_ij|^2|R_ij|^2

1 --> 1-NAN-NAN
1 --> 2-NAN-NAN
...
1 --> 7-NAN-NAN
   Total T_j, R_j =   -NAN -NAN

As the calculations were not interrupted and no error message was given, 
I am struggling to find the cause of error. Could someone offer some 
insight?


I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The 
crystal structure I used should be correct, because for some other 
elements the calculations were successful. I'm attaching both scf and 
pwcond files, though there was nothing wrong I could notice with the scf 
step.


Thanks and best regards,

Tianji



Tianji Zhou
Department of Materials Science and Engineering
Rensselaer Polytechnic Institute
 &inputcond
outdir='./',
prefixl='left',
prefixs='left',
tran_file='test.tr',
ikind=1,
energy0=0.0,
denergy=0.0,
ewind=5,
epsproj=1.d-4,
delgep=1.d-8,
ecut2d=0,
nz1 = 11,
 /
1
0 0 1

1
0.0
 &control
  calculation = 'scf'
 restart_mode = 'from_scratch'
   prefix = 'left'
  lkpoint_dir = .false.
   pseudo_dir = './'
   outdir = './'
 /
 &system
ibrav = 0
A = 3.615
  nat = 36
 ntyp = 1
  ecutwfc = 40
  ecutrho = 140
 nbnd = 216
  occupations = 'smearing'
 smearing = 'mp'
  degauss = 2.0d-3
 /
 &electrons
  diagonalization = 'david'
  mixing_mode = 'plain'
  mixing_beta = 0.5
 conv_thr = 1.0d-7
 /
 CELL_PARAMETERS alat
   1.41421  0.0  0.0
  -0.70711  2.12132  0.0
   0.0  0.0  3.0
 ATOMIC_SPECIES
Cu  63.546  Cu.UPF
 ATOMIC_POSITIONS crystal
Cu  0.375   0.250.02778
Cu  0.875   0.250.02778
Cu  0.26389 0.52778 0.08333
Cu  0.76389 0.52778 0.08333
Cu  0.15278 0.80556 0.13889
Cu  0.65278 0.80556 0.13889
Cu  0.04167 0.08333 0.19444
Cu  0.54167 0.08333 0.19444
Cu  0.43056 0.36111 0.25
Cu  0.93056 0.36111 0.25
Cu  0.31944 0.63889 0.30556
Cu  0.81944 0.63889 0.30556
Cu  0.20833 0.91667 0.36111
Cu  0.70833 0.91667 0.36111
Cu  0.09722 0.19444 0.41667
Cu  0.59722 0.19444 0.41667
Cu  0.48611 0.47222 0.47222
Cu  0.98611 0.47222 0.47222
Cu  0.375   0.750.52778
Cu  0.875   0.750.52778
Cu  0.26389 0.02778 0.58333
Cu  0.76389 0.02778 0.58333
Cu  0.15278 0.30556 0.63889
Cu  0.65278 0.30556 0.63889
Cu  0.04167 0.58333 0.69444
Cu  0.54167 0.58333 0.69444
Cu  0.43056 0.86111 0.75
Cu  0.93056 0.86111 0.75
Cu  0.31944 0.13889 0.80556
Cu  0.81944 0.13889 0.80556
Cu  0.20833 0.41667 0.86111
Cu  0.70833 0.41667 0.86111
Cu  0.09722 0.69444 0.91667
Cu  0.59722 0.69444 0.91667
Cu  0.48611 0.97222 0.97222
Cu  0.98611 0.97222 0.97222
 K_POINTS automatic
6 3 2  0 0 0

 Program PWCOND v.5.4.0 starts on 24Jan2018 at  8:59:33 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on64 processors
 R & G space division:  proc/nbgrp/npool/nimage =  64

 Reading data from directory:
 ./left.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  =  SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want

   file Cu.UPF: wavefunction(s)  4S 3D renormalized
 
 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min

[Pw_forum] pwcond

[ashkan shekaari]

Dear experts,

What is exactly the energy window for reduction of 2D plane wave basis set
(in XY)? How its value could be determined for a specific system?


*--*
*Best,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
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Re: [Pw_forum] PWCOND example

[Ravish Jamnal]

Dear Lorenzo,
Thanks a lot for the clarification.

Best Regards,
Ravish
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Re: [Pw_forum] PWCOND example

[Lorenzo Paulatto]

On Saturday, 30 April 2016 22:55:20 CEST Ravish Jamnal wrote:
> Ravish

Dear Ravish,
the error is quite clear: you need a computer with more memory (or a smaller 
example)

kind regards, Lorenzo

P.S. You can use right-click to copy/paste the text in the terminal, instead 
of using screenshots

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[Pw_forum] PWCOND example

[Ravish Jamnal]

Hi All,

I was running the example from Alexandre Smogunov's Home Page titled
'Monatomic Ni wire with a spin reversal'. The leadup.in and leaddown.in files
ran successfully but the scat.in file gave the error of which I have
attached a screenshot. Has it something to do with the configuration of my
computer? Could anyone please clarify what the problem is.

Best Regards,
Ravish
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[Pw_forum] pwcond

[wososac]

dear users

I am confused with pwcond.x. Specifically, my questions is, How should I
select the ecutwrc parameter for the scattering region? Is it converged in
a pw.x calculations?.

Thanks


Regards

William Sosa
UFPE
Brazil


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Re: [Pw_forum] Pwcond error

[raha khalili]

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  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 :
>>
>> Dear Gabriele,
>>
>> Thank you in advance for your reply.
>>
>> Best,
>> Raha
>>
>>
>> On Wed, Dec 24, 2014 at 2:36 PM, Gabriele Sclauzero <
>> gabriele.sclauz...@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 = 14732946 328
>>> ---  E-Ef =3.000  k =0.000   0.000
>>> ---  ie =  1  ik =  1
>>>  Nchannels of the left tip =2
>>>  Right moving states:
>>>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>>>0.1633443  -0.000   3.000
>>>0.2266696  -0.000   3.000
>>>  Left moving states:
>>>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>>>   -0.1632933  -0.000   3.000
>>>   -0.2267428  -0.000   3.000
>>>
>>>  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   32.065S.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
>>> C0.075422399   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
>>> N0.175939828  -1.012146204  12.687653784
>>> C0.409994429   0.022569581  13.509380042
>>> N0.322592635   1.213066330  12.817588267
>>> H0.495699180   2.134366675  13.215223866
>>> S1.014669480  -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  -0.0  -0.441406607  19.131983492
>>> Au   0.0   2.229796563  19.131983492
>>> Au  -0.0  -0.441406607   3.779347924
>>> Au   0.0   2.229796563   3.779347924
>>> Au   0.0  -1.661486286   1.513165648
>>> Au   0.0   3.449876242   1.513165648
>>> Au   0.0   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.khal...@stu.umz.ac.ir
>>>
>>>  ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pw

Re: [Pw_forum] Pwcond error

[Alex Smogunov]

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 :
>
> Dear Gabriele,
>
> Thank you in advance for your reply.
>
> Best,
> Raha
>
>
> On Wed, Dec 24, 2014 at 2:36 PM, Gabriele Sclauzero <
> gabriele.sclauz...@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 = 14732946 328
>> ---  E-Ef =3.000  k =0.000   0.000
>> ---  ie =  1  ik =  1
>>  Nchannels of the left tip =2
>>  Right moving states:
>>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>>0.1633443  -0.000   3.000
>>0.2266696  -0.000   3.000
>>  Left moving states:
>>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>>   -0.1632933  -0.000   3.000
>>   -0.2267428  -0.000   3.000
>>
>>  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   32.065S.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
>> C0.075422399   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
>> N0.175939828  -1.012146204  12.687653784
>> C0.409994429   0.022569581  13.509380042
>> N0.322592635   1.213066330  12.817588267
>> H0.495699180   2.134366675  13.215223866
>> S1.014669480  -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  -0.0  -0.441406607  19.131983492
>> Au   0.0   2.229796563  19.131983492
>> Au  -0.0  -0.441406607   3.779347924
>> Au   0.0   2.229796563   3.779347924
>> Au   0.0  -1.661486286   1.513165648
>> Au   0.0   3.449876242   1.513165648
>> Au   0.0   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.khal...@stu.umz.ac.ir
>>
>>  ___
>> Pw_forum mailing list
>> Pw_forum@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.sclauz...@mat.ethz.ch
>> www.theory.mat.ethz.ch/people/postdocs/gsclauze
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Khadije Khalili
> Ph.D Student of So

Re: [Pw_forum] Pwcond error

[raha khalili]

Dear Gabriele,

Thank you in advance for your reply.

Best,
Raha


On Wed, Dec 24, 2014 at 2:36 PM, Gabriele Sclauzero <
gabriele.sclauz...@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 = 14732946 328
> ---  E-Ef =3.000  k =0.000   0.000
> ---  ie =  1  ik =  1
>  Nchannels of the left tip =2
>  Right moving states:
>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>0.1633443  -0.000   3.000
>0.2266696  -0.000   3.000
>  Left moving states:
>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>   -0.1632933  -0.000   3.000
>   -0.2267428  -0.000   3.000
>
>  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   32.065S.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
> C0.075422399   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
> N0.175939828  -1.012146204  12.687653784
> C0.409994429   0.022569581  13.509380042
> N0.322592635   1.213066330  12.817588267
> H0.495699180   2.134366675  13.215223866
> S1.014669480  -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  -0.0  -0.441406607  19.131983492
> Au   0.0   2.229796563  19.131983492
> Au  -0.0  -0.441406607   3.779347924
> Au   0.0   2.229796563   3.779347924
> Au   0.0  -1.661486286   1.513165648
> Au   0.0   3.449876242   1.513165648
> Au   0.0   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.khal...@stu.umz.ac.ir
>
>  ___
> Pw_forum mailing list
> Pw_forum@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.sclauz...@mat.ethz.ch
> www.theory.mat.ethz.ch/people/postdocs/gsclauze
>
>
> ___
> Pw_forum mailing list
> Pw_forum@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.khal...@stu.umz.ac.ir
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [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 = 14732946 328
> ---  E-Ef =3.000  k =0.000   0.000
> ---  ie =  1  ik =  1
>  Nchannels of the left tip =2
>  Right moving states:
>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>0.1633443  -0.000   3.000
>0.2266696  -0.000   3.000
>  Left moving states:
>k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
>   -0.1632933  -0.000   3.000
>   -0.2267428  -0.000   3.000
> 
>  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   32.065S.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
> C0.075422399   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
> N0.175939828  -1.012146204  12.687653784
> C0.409994429   0.022569581  13.509380042
> N0.322592635   1.213066330  12.817588267
> H0.495699180   2.134366675  13.215223866
> S1.014669480  -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  -0.0  -0.441406607  19.131983492 
> Au   0.0   2.229796563  19.131983492 
> Au  -0.0  -0.441406607   3.779347924 
> Au   0.0   2.229796563   3.779347924 
> Au   0.0  -1.661486286   1.513165648 
> Au   0.0   3.449876242   1.513165648
> Au   0.0   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.khal...@stu.umz.ac.ir
>  
> ___
> Pw_forum mailing list
> Pw_forum@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.sclauz...@mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[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 = 14732946 328
---  E-Ef =3.000  k =0.000   0.000
---  ie =  1  ik =  1
 Nchannels of the left tip =2
 Right moving states:
   k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
   0.1633443  -0.000   3.000
   0.2266696  -0.000   3.000
 Left moving states:
   k1(2pi/a)   k2(2pi/a)   E-Ef (eV)
  -0.1632933  -0.000   3.000
  -0.2267428  -0.000   3.000

 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   32.065S.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
C0.075422399   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
N0.175939828  -1.012146204  12.687653784
C0.409994429   0.022569581  13.509380042
N0.322592635   1.213066330  12.817588267
H0.495699180   2.134366675  13.215223866
S1.014669480  -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  -0.0  -0.441406607  19.131983492
Au   0.0   2.229796563  19.131983492
Au  -0.0  -0.441406607   3.779347924
Au   0.0   2.229796563   3.779347924
Au   0.0  -1.661486286   1.513165648
Au   0.0   3.449876242   1.513165648
Au   0.0   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.khal...@stu.umz.ac.ir
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[Pw_forum] pwcond transmission tran_file

[Alex Smogunov]

Dear  Jonathan
It is in summary_tran.f90
regards,
Alexander

2012/7/10 Jonathan Trinastic 

> Hi all,
>
> This question should probably be directed to Alexander Smogunov, as it
> is about the pwcond code.  I'm currently doing some transport
> calculations with FeCo / MgO systems - I'm getting expected results
> using a 4 layer MgO, however, I want to compare to larger barrier
> widths, but the total transmissions given in the tran_file are small,
> and I require more than the seven decimal limit for the minority channel
> transmissions results.
>
> Can you tell me where in the code I can extend the output for the
> tran_file so I can see results to greater than seven decimal places?
>
> Thanks,
> Jonathan
>
> --
> Jonathan Trinastic, M.S.
> Graduate Student
> Department of Physics
> University of Florida
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] pwcond transmission tran_file

[Jonathan Trinastic]

Hi all,

This question should probably be directed to Alexander Smogunov, as it 
is about the pwcond code.  I'm currently doing some transport 
calculations with FeCo / MgO systems - I'm getting expected results 
using a 4 layer MgO, however, I want to compare to larger barrier 
widths, but the total transmissions given in the tran_file are small, 
and I require more than the seven decimal limit for the minority channel 
transmissions results.

Can you tell me where in the code I can extend the output for the 
tran_file so I can see results to greater than seven decimal places?

Thanks,
Jonathan

-- 
Jonathan Trinastic, M.S.
Graduate Student
Department of Physics
University of Florida

[Pw_forum] pwcond diff leads with some shift in space

[Gabriele Sclauzero]

Dear M. Sanaee,

there are two ways to specify the regions of the leads, depending if you do 
a single scf calculation for the whole structure (left lead+scattering 
region+right lead) or separate calculations for these three regions. In the 
latter case, you don't need bds bdr and bdl, but you have to specify prefixl, 
prefixs, and prefixr.
If you have a unique calculation (just one prefix), then it's a bit more 
tricky... Alexander has some notes on his webpage
http://people.sissa.it/~smogunov/
(under PWCOND, at the bottom of the page). Essentially, you have to tell the 
code at which point (z coordinate) the left lead ends (the scattering regions 
starts there) and where the scattering region ends (the right lead starts 
there).

HTH

GS

P.S.: please specify your academic afiliation

Il giorno 24/dic/2011, alle ore 11.47, mary bababarghi ha scritto:

> I want to simulate the transport of a scattering region which is between two 
> identical contacts , but these contacts have a little shift in space.
> In other words, the right lead at y-direction is 7Angestrum upper than left 
> lead.
> I have read the pwcond_input help but couldn't understand some items.
> Would you please help us?
> 
>  How should I define the 'bds', 'bdr' and 'bdl' in cond.in input file?
> 
> Thank you in advance
> Looking forward to your help.
> M. Sanaee
> ___
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? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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[Pw_forum] pwcond diff leads with some shift in space

[mary bababarghi]

I want to simulate the transport of a scattering region which is 
between two identical contacts , but these contacts have a little shift 
in space.

In other words, the right lead at y-direction is 7Angestrum upper than left 
lead.
I have read the pwcond_input help but couldn't understand some items.
Would you please help us?

?How should I define the 'bds', 'bdr' and 'bdl' in cond.in input file?




Thank you in advance
Looking forward to your help.
M. Sanaee
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[Pw_forum] pwcond with spin-orbital effect

[xirainbow]

Dear Gabriele Sclauzero:
It is very kind of you to give me so detailed explanation ??
Thanks again ??

On Fri, Oct 2, 2009 at 2:51 PM, Gabriele Sclauzero wrote:

>
>
> xirainbow wrote:
> > Dear all?
> >
> > I know the example 22 give a transmission with spin-orbital effect.
> >
> > Is the spin-orbital effect considered as perturbation?
>
> No, it is not correct to say this in my point of view. The SO effect is
> included through
> the use of so-called fully-relativistic pseudo potentials, as it is done in
> PWscf (see
> Andrea Dal Corso and Adriano Mosca Conte, Phys. Rev. B 71 115106 (2005) for
> details).
>
> > Does the pwcond.x use "Green function" method?
>
> No, it uses a scattering state approach, which integrates numerically a
> scattering
> equation in real space along the direction of transport (while in the
> perpendicular
> directions the PW basis of the PWscf calculation is retained).
> See:
> Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999)
>
> for the method originally developed for norm-conserving PPs and:
> Andrea Dal Corso, Alexander Smogunov, and Erio Tosatti, Phys. Rev. B 74,
> 045429 (2006)
>
> for the extension to US-PPs with spin-orbit coupling.
>
> > Can the pwcond.x deal with "voltage bias" condition?
>
> No, it is built within the Landauer-Buttiker linear response theory, which
> gives the low
> bias limit of the conductance.
>
> Regards,
>
> GS
>
>
>
>


> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
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[Pw_forum] pwcond with spin-orbital effect

[Gabriele Sclauzero]

xirainbow wrote:
> Dear all?
> 
> I know the example 22 give a transmission with spin-orbital effect.
> 
> Is the spin-orbital effect considered as perturbation?

No, it is not correct to say this in my point of view. The SO effect is 
included through 
the use of so-called fully-relativistic pseudo potentials, as it is done in 
PWscf (see 
Andrea Dal Corso and Adriano Mosca Conte, Phys. Rev. B 71 115106 (2005) for 
details).

> Does the pwcond.x use "Green function" method?

No, it uses a scattering state approach, which integrates numerically a 
scattering 
equation in real space along the direction of transport (while in the 
perpendicular 
directions the PW basis of the PWscf calculation is retained).
See:
Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999)

for the method originally developed for norm-conserving PPs and:
Andrea Dal Corso, Alexander Smogunov, and Erio Tosatti, Phys. Rev. B 74, 045429 
(2006)

for the extension to US-PPs with spin-orbit coupling.

> Can the pwcond.x deal with "voltage bias" condition?

No, it is built within the Landauer-Buttiker linear response theory, which 
gives the low 
bias limit of the conductance.

Regards,

GS

> 
> Thanks in advance??
> 
> -- 
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] pwcond with spin-orbital effect

[xirainbow]

Dear all?
I know the example 22 give a transmission with spin-orbital effect.

Is the spin-orbital effect considered as perturbation?
Does the pwcond.x use "Green function" method?
Can the pwcond.x deal with "voltage bias" condition?

Thanks in advance??

-- 

Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] pwcond-problem with linear system

[ambavale sagar]

Dear all,
I am running a pwcond program for system made of Al electrodes and vaccum (> 10 
angstrom) in between. Even for such a large vaccum I get nonzero values (10e-1 
to 10e-4) of transmission coefficient (T) at higher energies (> 2 eV +Ef). for 
energies < 2 eV, T become almost zero. After 0.8 eV +Ef energy the program got 
terminated giving error:
 error # 5411
problems with the linear system. 
What might be a source of error in my case? Can I substract this contribution 
of leads from the T values I got for electrode-molecule-electrode system to get 
accurate T in case of molecule attached to electrodes?
The other question is little sidelined. Why Al is not used as electrode in most 
of the studies? In other words, what are the drawbacks of using Al as an 
electrode?

regards
Sagar Ambavale
PhD student
M.S. University of Baroda
India



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[Pw_forum] pwcond-problem with linear system

[Manoj Srivastava]

Dear Sagar, 
 The error 'Problems with the linear system' generally gets
removed if you change 'ecut2d' parameter, which is the 2D energy cutoff
and determines how many plane waves would you have in your calculation. I
am guessing that the other problem is also coming from energy convergence.
I suggest to check that.

-Manoj 

On Wed, 22 Jul 2009, ambavale sagar wrote:

> Dear all,
I am running a pwcond program for system made of Al electrodes and vaccum (> 10 
angstrom) in between. Even for such a large vaccum I get nonzero values (10e-1 
to 10e-4) of transmission coefficient (T) at higher energies (> 2 eV +Ef). for 
energies < 2 eV, T become almost zero. After 0.8 eV +Ef energy the program got 
terminated giving error: error # 5411
problems with the linear system. 
What might be a source of error in my case? Can I substract this contribution 
of leads from the T values I got for electrode-molecule-electrode system to get 
accurate T in case of molecule attached to electrodes?
The other question is little sidelined. Why Al is not used as electrode in most 
of the studies? In other words, what are the drawbacks of using Al as an 
electrode?

regards
Sagar Ambavale
PhD student
M.S. University of Baroda
India



  See the Web's breaking stories, chosen by people like you. Check out 
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[Pw_forum] PWCOND

[Alexander Smogunov]

The leads are semi-infinite in the scattering problem set-up
when they are connected by a scattering region.
To find the scattering states you need the generalised Bloch
states in the parts of leads (their unit cells) adjacent to the
scattering region. These you calculate from INFINITE leads taking the
unit cell ...
You can have a look at my home page (still very draft), where there are
some notes and examples in pwcond section.
Alexander.

 

? ???, 22/04/2009 ? 06:31 -0400, Manoj Srivastava ?:
> Dear Alexander, 
>  Thank you for your quick response. One follow up question on this. So,
> how do you describe your left and right leads, if they are different? If
> the leads are different then I need to do two calculations for the lead,
> one for each leads. They are semi-infinite, so periodicity in one is in +z
> direction and while in the other it is in -z direction.
> 
> Regards, 
> Manoj
> 
> 
>  On
> Wed, 22 Apr 2009, Alexander Smogunov wrote:
> 
> > Dear Manoj.
> The pwcond code was written assuming that the unit cell
> starts at z=0 and goes in positive z direction, the direction
> of transport. Quite probable that when you invert the
> cell it does not work properly... 
> Alexander
> 
> 
> ? ???, 21/04/2009 ? 23:44 -0400, Manoj Srivastava ?:
> > Dear PWSCF users, 
> >  I have a question regarding real band structure calculated from
> > PWCOND. Complex band code requires kx,ky and E as input and gives kz
> > as output. I have noticed that the answer for kz depends whether you have
> > unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for
> > Cu(001) with 2 atoms tetragonal unit cell, with the following input file - 
> > 
> > & control
> > calculation='scf'
> > pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo',
> > outdir='./',
> > prefix='cu',
> >  /
> >  &system
> > ibrav = 0,
> > celldm(1)=4.7588286373854648
> > nat= 2,
> > ntyp= 1,
> > ecutwfc =150.0,
> > occupations='smearing',
> > smearing='gaussian',
> > degauss=0.02,
> > ecutrho=400
> >  /
> >  &electrons
> > conv_thr = 1.0e-8
> > mixing_beta=0.7
> >  /
> > ATOMIC_SPECIES
> >  Cu 63.55  Cu.pz-d-rrkjus.UPF
> > ATOMIC_POSITIONS
> >   Cu 0.0 0.0 0.0
> >   Cu 0.5 0.5 0.707106781
> > K_POINTS (automatic)
> > 8 8 8  1 1 1
> > CELL_PARAMETERS
> > 1.0 0.0 0.0
> > 0.0 1.0 0.0
> > 0.0 0.0 1.414213562
> > 
> > &inputcond
> > outdir='./'
> > prefixl='cu'
> > band_file ='bands.cu'
> > ikind=0
> > energy0=2.d0
> > denergy=-0.5
> > ewind=104.d0
> > epsproj=1.d-6
> >  /
> > 1
> > 0.0 0.0 1.0
> > 24
> > 
> > This gives me reasonable answer and it matches up with existing results. 
> > Now when I changed a3 to -a3, so that the unit cell now has become 
> > (a1,a2,-a3), the answer does not match up with the previous one. 
> > Just to give you one concrete example- 
> > at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571
> > while for (a1,a2,-a3) we get kz=0.07323. 
> > I understand that for two different set of unit cell vectors we should not
> > in general expect k_z to match, but this is a very special example, as it
> > is just mirror symmetry about xy plane. so shouldn't  kz in one set have
> > value -kz in other?
> > Thanks for your attention. 
> > 
> > Regards, 
> > Manoj Srivastava
> > Department of Physics 
> > University of Florida
> > Gainesville, FL  
> > 
> > 
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Alexander Smogunov 
Email: smogunov at sissa.it
Home page: http://people.sissa.it/~smogunov

[Pw_forum] PWCOND

[Alexander Smogunov]

Dear Manoj.
The pwcond code was written assuming that the unit cell
starts at z=0 and goes in positive z direction, the direction
of transport. Quite probable that when you invert the
cell it does not work properly... 
Alexander


? ???, 21/04/2009 ? 23:44 -0400, Manoj Srivastava ?:
> Dear PWSCF users, 
>  I have a question regarding real band structure calculated from
> PWCOND. Complex band code requires kx,ky and E as input and gives kz
> as output. I have noticed that the answer for kz depends whether you have
> unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for
> Cu(001) with 2 atoms tetragonal unit cell, with the following input file - 
> 
> & control
> calculation='scf'
> pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo',
> outdir='./',
> prefix='cu',
>  /
>  &system
> ibrav = 0,
> celldm(1)=4.7588286373854648
> nat= 2,
> ntyp= 1,
> ecutwfc =150.0,
> occupations='smearing',
> smearing='gaussian',
> degauss=0.02,
> ecutrho=400
>  /
>  &electrons
> conv_thr = 1.0e-8
> mixing_beta=0.7
>  /
> ATOMIC_SPECIES
>  Cu 63.55  Cu.pz-d-rrkjus.UPF
> ATOMIC_POSITIONS
>   Cu 0.0 0.0 0.0
>   Cu 0.5 0.5 0.707106781
> K_POINTS (automatic)
> 8 8 8  1 1 1
> CELL_PARAMETERS
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.414213562
> 
> &inputcond
> outdir='./'
> prefixl='cu'
> band_file ='bands.cu'
> ikind=0
> energy0=2.d0
> denergy=-0.5
> ewind=104.d0
> epsproj=1.d-6
>  /
> 1
> 0.0 0.0 1.0
> 24
> 
> This gives me reasonable answer and it matches up with existing results. 
> Now when I changed a3 to -a3, so that the unit cell now has become 
> (a1,a2,-a3), the answer does not match up with the previous one. 
> Just to give you one concrete example- 
> at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571
> while for (a1,a2,-a3) we get kz=0.07323. 
> I understand that for two different set of unit cell vectors we should not
> in general expect k_z to match, but this is a very special example, as it
> is just mirror symmetry about xy plane. so shouldn't  kz in one set have
> value -kz in other?
> Thanks for your attention. 
> 
> Regards, 
> Manoj Srivastava
> Department of Physics 
> University of Florida
> Gainesville, FL  
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Alexander Smogunov 
Email: smogunov at sissa.it
Home page: http://people.sissa.it/~smogunov

[Pw_forum] PWCOND

[Manoj Srivastava]

Dear Alexander, 
 Thank you for your quick response. One follow up question on this. So,
how do you describe your left and right leads, if they are different? If
the leads are different then I need to do two calculations for the lead,
one for each leads. They are semi-infinite, so periodicity in one is in +z
direction and while in the other it is in -z direction.

Regards, 
Manoj


 On
Wed, 22 Apr 2009, Alexander Smogunov wrote:

> Dear Manoj.
The pwcond code was written assuming that the unit cell
starts at z=0 and goes in positive z direction, the direction
of transport. Quite probable that when you invert the
cell it does not work properly... 
Alexander


?? ??, 21/04/2009 ?? 23:44 -0400, Manoj Srivastava ??:
> Dear PWSCF users, 
>  I have a question regarding real band structure calculated from
> PWCOND. Complex band code requires kx,ky and E as input and gives kz
> as output. I have noticed that the answer for kz depends whether you have
> unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for
> Cu(001) with 2 atoms tetragonal unit cell, with the following input file - 
> 
> & control
> calculation='scf'
> pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo',
> outdir='./',
> prefix='cu',
>  /
>  &system
> ibrav = 0,
> celldm(1)=4.7588286373854648
> nat= 2,
> ntyp= 1,
> ecutwfc =150.0,
> occupations='smearing',
> smearing='gaussian',
> degauss=0.02,
> ecutrho=400
>  /
>  &electrons
> conv_thr = 1.0e-8
> mixing_beta=0.7
>  /
> ATOMIC_SPECIES
>  Cu 63.55  Cu.pz-d-rrkjus.UPF
> ATOMIC_POSITIONS
>   Cu 0.0 0.0 0.0
>   Cu 0.5 0.5 0.707106781
> K_POINTS (automatic)
> 8 8 8  1 1 1
> CELL_PARAMETERS
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.414213562
> 
> &inputcond
> outdir='./'
> prefixl='cu'
> band_file ='bands.cu'
> ikind=0
> energy0=2.d0
> denergy=-0.5
> ewind=104.d0
> epsproj=1.d-6
>  /
> 1
> 0.0 0.0 1.0
> 24
> 
> This gives me reasonable answer and it matches up with existing results. 
> Now when I changed a3 to -a3, so that the unit cell now has become 
> (a1,a2,-a3), the answer does not match up with the previous one. 
> Just to give you one concrete example- 
> at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571
> while for (a1,a2,-a3) we get kz=0.07323. 
> I understand that for two different set of unit cell vectors we should not
> in general expect k_z to match, but this is a very special example, as it
> is just mirror symmetry about xy plane. so shouldn't  kz in one set have
> value -kz in other?
> Thanks for your attention. 
> 
> Regards, 
> Manoj Srivastava
> Department of Physics 
> University of Florida
> Gainesville, FL  
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Alexander Smogunov 
Email: smogunov at sissa.it
Home page: http://people.sissa.it/~smogunov


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Pw_forum at pwscf.org
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[Pw_forum] PWCOND

[Manoj Srivastava]

Dear PWSCF users, 
 I have a question regarding real band structure calculated from
PWCOND. Complex band code requires kx,ky and E as input and gives kz
as output. I have noticed that the answer for kz depends whether you have
unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for
Cu(001) with 2 atoms tetragonal unit cell, with the following input file - 

& control
calculation='scf'
pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo',
outdir='./',
prefix='cu',
 /
 &system
ibrav = 0,
celldm(1)=4.7588286373854648
nat= 2,
ntyp= 1,
ecutwfc =150.0,
occupations='smearing',
smearing='gaussian',
degauss=0.02,
ecutrho=400
 /
 &electrons
conv_thr = 1.0e-8
mixing_beta=0.7
 /
ATOMIC_SPECIES
 Cu 63.55  Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
  Cu 0.0 0.0 0.0
  Cu 0.5 0.5 0.707106781
K_POINTS (automatic)
8 8 8  1 1 1
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.414213562

&inputcond
outdir='./'
prefixl='cu'
band_file ='bands.cu'
ikind=0
energy0=2.d0
denergy=-0.5
ewind=104.d0
epsproj=1.d-6
 /
1
0.0 0.0 1.0
24

This gives me reasonable answer and it matches up with existing results. 
Now when I changed a3 to -a3, so that the unit cell now has become 
(a1,a2,-a3), the answer does not match up with the previous one. 
Just to give you one concrete example- 
at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571
while for (a1,a2,-a3) we get kz=0.07323. 
I understand that for two different set of unit cell vectors we should not
in general expect k_z to match, but this is a very special example, as it
is just mirror symmetry about xy plane. so shouldn't  kz in one set have
value -kz in other?
Thanks for your attention. 

Regards, 
Manoj Srivastava
Department of Physics 
University of Florida
Gainesville, FL  

[Pw_forum] pwcond calculations about the transmission in two seperated spin channels

[Gabriele Sclauzero]

Erjun Kan wrote:
> Dear all,
>  
> I want to calculate the transmission of ferromagnetic metal Fe in two 
> spin channels, i.e. spin_up and spin_down seperately.
> Iofspin= 2 is used for the calculation, but the calculated results show 
> only the total transmission, such as:

It is the total trasmission (i.e. summed over k_|| points) for the spin channel 
you 
selected. It is given in units of _half_ G_0, so from your output I guess you 
have one 
channel spin-up (or spin-down?) perfectly transmitted.
To have what you call total transmission, you must sum up the spin-up 
transmission to the 
spin-down one (which come from two different files obtained as output of two 
calculations, 
iofspin=1,2).


GS


> # E-Ef, T
>   2.95  1.00
>   2.85  1.00
>   2.75  1.00
>   2.65  1.00
>   2.55  1.00
>   2.45  1.00
>   2.35  1.00
>   2.25  1.00
>   2.15  1.00
>   2.05  1.00
>   1.95  1.00
>   1.85  1.00
>   1.75  1.00
>   1.65  1.00
>   1.55  1.00
>   1.45  1.00
> So anyone have ideas to handle such problem?
>  
> Bests,
> Erjun Kan
>  
> =
>  Erjun Kan
>  Department of Chemistry, North Carolina State University
>  Raleigh, North Carolina, USA
>  E-mail: erjunkan at mail.ustc.edu.cn   
> or
>  ekan at ncsu.edu 
> =
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] pwcond calculations about the transmission in two seperated spin channels

[Erjun Kan]

Dear all, 

I want to calculate the transmission of ferromagnetic metal Fe in two spin 
channels, i.e. spin_up and spin_down seperately. 
Iofspin= 2 is used for the calculation, but the calculated results show only 
the total transmission, such as:
# E-Ef, T
  2.95  1.00
  2.85  1.00
  2.75  1.00
  2.65  1.00
  2.55  1.00
  2.45  1.00
  2.35  1.00
  2.25  1.00
  2.15  1.00
  2.05  1.00
  1.95  1.00
  1.85  1.00
  1.75  1.00
  1.65  1.00
  1.55  1.00
  1.45  1.00

So anyone have ideas to handle such problem?

Bests,
Erjun Kan

=
 Erjun Kan
 Department of Chemistry, North Carolina State University
 Raleigh, North Carolina, USA
 E-mail: erjunkan at mail.ustc.edu.cn  or
 ekan at ncsu.edu
= 
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[Pw_forum] PWcond: parallel exec. failure?

[Paolo Giannozzi]

On Monday 16 January 2006 11:14, Gabriele Sclauzero wrote:

>  I was testing the 3.0 espresso distribution on a parallel machine
> where I compiled the codes with mpich. I tried to run the example 22
> which comes with this distribution, but the pwcond.x program seems to
> have some problem. This is the last line obtained from the output file
> pt.cond.out:
>
> ngper, shell number =   69  13
>
> then the job gets stuck.

on parallel machines the last line written to file may not be the last.
Write to standard output, not to file; then let all processes, and not
only one of them, print the output (see file PW/startup.f90). 

The pwcond.x code performs a diagonalization of a non-symmetric
matrix that sometimes crashes for no apparent good reason.

P.

-- 
Paolo Giannozzi e-mail:  giannozz at nest.sns.it
Scuola Normale SuperiorePhone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7  I-56126 Pisa, Italy

[Pw_forum] PWcond: parallel exec. failure?

[Gabriele Sclauzero]

Dear PW Users,

 I was testing the 3.0 espresso distribution on a parallel machine 
where I compiled the codes with mpich. I tried to run the example 22 
which comes with this distribution, but the pwcond.x program seems to 
have some problem. This is the last line obtained from the output file 
pt.cond.out:

ngper, shell number =   69  13

then the job gets stuck.

Could anyone report the same problem?

Gabriele