[Pw_forum] Error in getting the transmission results.
Gabriele Sclauzero
gabriele.sclauzero at epfl.ch
Mon May 21 10:55:31 CEST 2012
Dear Pankaj,
you already posted for a similar problem about one month ago. The reply is the same. Have you ever stopped a minute to think how much should be the transmission values that one could expect for this system?
I see at least one or two additional problems in your input files:
1. the lead region needs some k-point sampling along z, gamma is not sufficient!
2. eps_proj looks way too large for me, while nz1 seems too small. Generally you should check convergence of your results w.r.t to these (and other) parameters.
... but there might be other errors that I could not spot...
I suggest you to practice with smaller examples in order to understand the method (just running the examples provided is not enough, désolé...)
HTH
GS
Il giorno 21/mag/2012, alle ore 09.30, pankaj sahota ha scritto:
> Hello Everybody,
>
> I am trying to reproduce the results of a paper by X. Qian (PHYSICAL REVIEW B 82, 195442 2010). But in the result i am getting ******* in the transmission files. I am pasting the input files for the scattering, lead and the input file for pwcond.x. Can any one have a look on where I am going wrong. I have checked the compilers and ran all the examples in the code. They are all running fine.
>
>
> Scattering region:
>
> &CONTROL
> calculation = 'scf' ,
> outdir = './tmp' ,
> pseudo_dir = '/usr/local/src/espresso_potentials/' ,
> prefix = 'c7-al' ,
> etot_conv_thr = 1D-7 ,
> verbosity = 'high',
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 26.46,
> celldm(3) = 1.57771,
> nat = 39,
> ntyp = 2,
> occupations='smearing' ,
> smearing = 'mp' ,
> degauss = 0.01 ,
> ecutwfc = 27 ,
> ecutrho = 300 ,
> /
> &ELECTRONS
> conv_thr = 1.D-6,
> startingpot = 'file' ,
> startingwfc = 'atomic' ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> /
> ATOMIC_SPECIES
> Al 26.981539 Al.pbe-rrkj.UPF
> C 12.0107 C.pbe-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> Al 0.289286 0.433929 0.0000000
> Al 0.433929 0.289286 0.0000000
> Al 0.578571 0.433929 0.0000000
> Al 0.433929 0.578571 0.0000000
> Al 0.289286 0.289286 0.0916787
> Al 0.289286 0.578571 0.0916787
> Al 0.578571 0.289286 0.0916787
> Al 0.578571 0.578571 0.0916787
> Al 0.433929 0.433929 0.0916787
> Al 0.289286 0.433929 0.183357
> Al 0.433929 0.289286 0.183357
> Al 0.578571 0.433929 0.183357
> Al 0.433929 0.578571 0.183357
> Al 0.289286 0.289286 0.275036
> Al 0.289286 0.578571 0.275036
> Al 0.578571 0.289286 0.275036
> Al 0.578571 0.578571 0.275036
> Al 0.433929 0.433929 0.275036
> C 0.433929 0.433929 0.3203100
> C 0.433929 0.433929 0.380206
> C 0.433929 0.433929 0.440103
> C 0.433929 0.433929 0.500000
> C 0.433929 0.433929 0.559897
> C 0.433929 0.433929 0.619794
> C 0.433929 0.433929 0.67969
> Al 0.289286 0.289286 0.724964
> Al 0.289286 0.578571 0.724964
> Al 0.578571 0.289286 0.724964
> Al 0.578571 0.578571 0.724964
> Al 0.433929 0.433929 0.724964
> Al 0.289286 0.433929 0.816643
> Al 0.433929 0.289286 0.816643
> Al 0.578571 0.433929 0.816643
> Al 0.433929 0.578571 0.816643
> Al 0.289286 0.289286 0.908321
> Al 0.289286 0.578571 0.908321
> Al 0.578571 0.289286 0.908321
> Al 0.578571 0.578571 0.908321
> Al 0.433929 0.433929 0.908321
> K_POINTS gamma
>
> Lead Region:
>
> &CONTROL
> calculation = 'scf' ,
> outdir = './tmp' ,
> pseudo_dir = '/home/pankajkumar/potentials/quantum_es/' ,
> prefix = 'lead2' ,
> etot_conv_thr = 1D-7 ,
> verbosity = 'high',
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 26.46,
> celldm(3) = 0.289285,
> nat = 9,
> ntyp = 1,
> occupations='smearing' ,
> smearing = 'mp' ,
> degauss = 0.01 ,
> ecutwfc = 27 ,
> ecutrho = 300 ,
> /
> &ELECTRONS
> conv_thr = 1.D-6,
> startingpot = 'file' ,
> startingwfc = 'atomic' ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> /
> ATOMIC_SPECIES
> Al 26.981539 Al.pbe-rrkj.UPF
> ATOMIC_POSITIONS crystal
> Al 0.289285 0.289285 0.0
> Al 0.289285 0.578571 0.0
> Al 0.578571 0.289285 0.0
> Al 0.578571 0.578571 0.0
> Al 0.433928 0.433928 0.0
> Al 0.289285 0.433928 0.5
> Al 0.433928 0.289285 0.5
> Al 0.578571 0.433928 0.5
> Al 0.433928 0.578571 0.5
> K_POINTS gamma
>
> Input file for calculating the conduction:
>
> &inputcond
> outdir='./tmp'
> prefixl='lead2',
> prefixs='c7-al',
> ikind=1,
> energy0=1.0d0,
> denergy=-0.05d0,
> ewind=1.0d0,
> tran_file='spin_con_up',
> nz1 = 1,
> epsproj = 1.d-3,
> /
> 1
> 0.0 0.0 1.0
> 41
>
> output file for transmission:
>
> # E-Ef, T
> 1.000000**********
> 0.950000**********
> 0.900000412.340267
> 0.850000497.711187
> 0.800000802.461207
> 0.750000440.526889
> 0.700000958.543158
> 0.650000389.683665
> 0.600000908.336839
> 0.550000586.578929
> 0.500000362.790961
> 0.450000268.789968
> 0.400000174.116786
> 0.350000265.822178
> 0.300000**********
> 0.250000171.305651
> 0.200000**********
> 0.150000559.105443
> 0.100000**********
> 0.050000**********
> 0.000000**********
> -0.050000**********
> -0.100000**********
> -0.150000866.786899
> -0.200000**********
> -0.250000**********
> -0.300000378.547020
> -0.350000268.718613
> -0.400000162.547897
> -0.450000131.448607
> -0.500000199.233657
> -0.550000532.739318
> -0.600000145.867531
> -0.650000**********
> -0.700000915.016527
> -0.750000376.695715
> -0.800000**********
> -0.850000**********
> -0.900000**********
> -0.950000**********
> -1.000000**********
>
> Thanks and regards.
> Pankaj.
>
>
> --
> Pankaj Kumar
> DST Project Fellow(Ph.D.)
> Department of Physics
> The LNM IIT Jaipur
> Mob. No. +91 9736694726
>
>
> _______________________________________________
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> Pw_forum at pwscf.org
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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