Dear Dr. Sclauzero, I agree with you. We're testing now the current stable version and, indeed, it doesn't show this discrepancy.
With best regards, Vladislav Borisov > Dear Vladislav, > > I think there was an erroneous extra factor 2 in some PWcond > versions between 5.0 and 5.0.2. I would stick to the latest stable > version 5.1, recently released. > > Best regards, > > > GS > > > >> I calculate the spin-polarized transmission for a tunnel junction >> using the PWCOND code. The calculation is performed for each k-point >> in the irreducible part of the Brillouin Zone separately. >> At the end of each output file one sees the contributions to the >> transmission from different propagating states (an example is shown >> below for the 5.0.1 version of the code). >> >> ************************************************************ >> The input for PWCOND: >> >> &inputcond >> outdir = '/scratch/vborisov/tmp/test/', >> prefixl = 'lead', >> prefixs = 'scat', >> tran_file = 'T-k1.Ef' >> ikind = 1, >> iofspin = 1, >> energy0 = 0.00d0, >> denergy = -0.01d0, >> ewind = 2.d0, >> epsproj = 1.d-7, >> delgep = 1.d-7, >> cutplot = 3.d0, >> nz1 = 22, >> bds = 9.667070904 >> / >> 1 >> 0.00347222 0.00694445 1 >> 1 >> >> >> A part of the output: >> >> --- E-Ef = 0.0000000 k = 0.0034722 0.0069444 >> --- ie = 1 ik = 1 >> Nchannels of the left tip = 1 >> Right moving states: >> k1(2pi/a) k2(2pi/a) E-Ef (eV) >> -0.3924556 0.0000000 0.0000000 >> Left moving states: >> k1(2pi/a) k2(2pi/a) E-Ef (eV) >> 0.3924556 0.0000000 0.0000000 >> >> to transmit >> Band j to band i transmissions and reflections: >> j i |T_ij|^2 |R_ij|^2 >> >> 1 --> 1 0.00014 0.99986 >> Total T_j, R_j = 0.00014 0.99986 >> >> E-Ef(ev), T = 0.0000000 0.0001402 >> Eigenchannel decomposition: >> # 1 0.00000 0.00014 >> 1.00000 >> T_tot 0.00000 0.28041E-03 >> >> ************************************************************ >> >> From this output, one would conclude that the transmission for >> this k-point equals 0.1402E-03. However, after this result comes >> also the eigenchannel decomposition and the T_tot value, which >> is twice as large and equals 0.28041E-03. The same behavior is >> observed for every other k-point. However, this discrepancy >> does not appear for the CVS version of the code. >> >> Where does this factor of 2 come from in the older version? >> Do the values of T_tot in these two versions always differ >> by the same factor of 2? >> >> I would very much appreciate any assistance with this problem. >> >> >> With kind regards, >> Vladislav Borisov >> >> Max Planck Institute of Microstructure Physics >> Weinberg 2, 06120, Halle (Saale), Germany >> Tel No: +49 345 5525448 >> Fax No: +49 345 5525446 >> Email: vborisov at mpi-halle.mpg.de >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch > www.theory.mat.ethz.ch > >
