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
