[gpaw-users] analysis mode in transport calculations

[jingzhe Chen]

Hi Sylvain,

          non_sc=True does not generate a bias_data1 file,  try to set is
False
and redo the calculation.

          Best.
          Jingzhe


On Fri, Sep 13, 2013 at 10:38 AM, Sylvain Tricot <
sylvain.tricot at univ-rennes1.fr> wrote:

> Dear gpaw-users,
>
> I am currently working with version 0.9.1.10509 to compute transport
> transmission coefficient maps on magnetic tri-layers structures
> (Fe(001) 4 layers /Au(001) 2 layers /Fe(001) 4 layers).
> Calculations are fine for now at no bias voltage (I used non_sc=True).
> However, I would like to achieve a dense k-point sampling to improve the
> map
> resolution. Following the website informations, I set the "analysis_mode"
> parameter to True in the calculator along with more "kpts" and called
> the "analysis(1)" function. But GPAW complains about not finding any
> "bias_data1" file.
>
> Am I doing something wrong ? What is the best way to achieve dense k-point
> sampling ?
>
> Thanks in advance for your help.
> Regards,
>
> Here are the calculator parameters and the stderr output.
> (the device is composed of 10 atoms. The first 2 and the last 2 are the
> principal layers)
>
>
> ##############################**##############################**
> ####################
> # Calculator
> ##############################**##############################**
> ####################
> t = Transport(\
>     h=0.22,\
>     xc='LDA',\
>     basis='dzp',\
>     kpts=(2,2,1),\
>         parallel={'domain':(1,1,1)},\
>     occupations=FermiDirac(width=**0.2, fixmagmom=False),\
>     mode='lcao',\
>         alpha=0.1,\
>     spinpol=True,\
>         beta_guess=0.08,
>         extra_density=True,
>     poissonsolver=PoissonSolver(**nn=2, relax='GS', eps=2e-12),\
>     txt='-',\
>     #mixer=MixerSum(0.05, 5, weight=100.0),\
>         mixer=MixerDif(beta=0.07, nmaxold=5, weight=100.0, beta_m=0.09,
> nmaxold_m=5, weight_m=100.0),
>     maxiter=2000,\
>     pl_atoms=[pl1, pl2],\
>     pl_cells=[pl_cell1, pl_cell2],\
>     pl_kpts=(2,2,11),\
>         fixed_boundary=False,\
>     non_sc=True)
> system.set_calculator(t)
> t.calculate_iv(v_limit=0.**00000, num_v=1, start=0)
>
> # More k-points
> t = Transport(\
>     h=0.22,\
>     xc='LDA',\
>     basis='dzp',\
>     kpts=(6,6,1),\
>         parallel={'domain':(1,1,1)},\
>     occupations=FermiDirac(width=**0.2, fixmagmom=False),\
>     mode='lcao',\
>         alpha=0.1,\
>     spinpol=True,\
>         beta_guess=0.08,
>         extra_density=True,
>     poissonsolver=PoissonSolver(**nn=2, relax='GS', eps=2e-12),\
>     txt='-',\
>     #mixer=MixerSum(0.05, 5, weight=100.0),\
>         mixer=MixerDif(beta=0.07, nmaxold=5, weight=100.0, beta_m=0.09,
> nmaxold_m=5, weight_m=100.0),
>     maxiter=2000,\
>     pl_atoms=[pl1, pl2],\
>     pl_cells=[pl_cell1, pl_cell2],\
>     pl_kpts=(6,6,11),\
>         fixed_boundary=False,\
>         analysis_mode = True,\
>         analysis_data_list=['tc'],
>     non_sc=True)
> system.set_calculator(t)
> t.analysis(1)
>
> ##############################**##############################**
> ####################
> # GPAW output error
> ##############################**##############################**
> ####################
>
> Traceback (most recent call last):
>   File "./FeAuFe.py", line 177, in <module>
>     t.analysis(1)
>   File "/home/sylvain/gpaw/gpaw/**transport/calculator.py", line 2644, in
> analysis
>     fd = file('bias_data' + str(i + 1), 'r')
> IOError: [Errno 2] No such file or directory: 'bias_data1'
> GPAW CLEANUP (node 0): <type 'exceptions.IOError'> occurred. Calling
> MPI_Abort!
>
>
>
> --
> Sylvain Tricot
> Ingénieur de Recherche
> Institut de Physique de Rennes - UMR 6251
> Département Matériaux/Nanosciences
> Université de Rennes I
> Campus de Beaulieu
> Bat 11E
> 35042 Rennes Cedex - France
>
> tel: +33 (0)2 23 23 69 06
>
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