If you give a look into the source code of gep_x subroutine you'll find the answer:
! ! for some reason the lapack routine does not work if the diagonal elements ! of the matrices are exactly zero. We tested these routines on ! pc_ifc, ibmsp and origin. ! maybe your version of the lapack subroutine is more lousy than usual and you will need to increase just a bit the delgep parameter (which will not influence the conductance at the significant digits, if it is kept small enough) GS Weiguang Chen wrote: > Hi, > > Another puzzle about example12 when I calculate the transmission of > Al-wire, the last several lines of out-file is just as follows: > > E-Ef(ev), T(x2 spins) = 0.2500000 4.0000000 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from gep_x : error # 38 > > error on zggev > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > stopping ... > > p0_24174: p4_error: : 0 > > the input files of example12 is right or not , and is there any > tricks about transmission calculation? > > Thanks very much > -- La legge n. 133 uccide l'Universit? e la Ricerca italiana! Save Italian Brains! (http://saveitalianbrains.wordpress.com/) 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