Dear Wang Try to replace the subroutine PWCOND/init_orbitals.f90 by the one from espresso-4.0.3 distribution. This might fix the problem. regards, Alexander
On Thursday 25 December 2008 19:29, Wang Qinjing wrote: > Dear all: > > I am using pwcond.x to calculating the transimission of a system. The > pwcond.x is compiled by openmpi 1.1.4. The pwcond.x was tested and > confirmed get the same results as the example 12. > > I wrote the input file just follow the example 12. The necessary files from > the scf calculation is in the directory ./outdir. The input file is as > follows: > > -------------- > &inputcond > outdir='./outdir', > prefixl='lead', > prefixs='scattering', > tran_file='trans.file', > ikind = 1, > energy0=3.d0, > denergy=0.d0, > ewind=4.d0, > epsproj=1.d-2, > nz1 = 1, > / > 1 > 0.0 0.0 1.0 > 18 > 3.0 > 2.7 > 2.5 > 1.6 > 1.0 > 0.9 > 0.1 > 0.0 > -0.1 > -0.25 > -1.15 > -1.45 > -1.9 > -3.0 > -4.0 > -5.0 > -6.0 > -6.2 > --------------------- > > After I typed the command "pwcond.x < cond.in ", the last line of the > standard out is as follows: > > ----------------------- > k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 > > ngper, shell number = 537 108 > Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR) > Failing at addr:0x98f7e70da0 > [0] func:/opt/mpi/ifort/openmpi-1.1.4/lib/libopal.so.0 [0x2a9588366a] > [1] func:/lib64/tls/libpthread.so.0 [0x31c8e0c420] > [2] func:pwcond.x(local_1_+0x110e) [0x478778] > [3] func:pwcond.x(local_+0xab6) [0x474fdc] > [4] func:pwcond.x(do_cond_+0x8ed) [0x45a565] > [5] func:pwcond.x(MAIN__+0x48) [0x4584b4] > [6] func:pwcond.x(main+0x2a) [0x44c2a2] > [7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x31c851c4bb] > [8] func:pwcond.x(free+0x52) [0x44c1ea] > *** End of error message *** > Segmentation fault > ----------------------- > > What may the problem be? > > Thank you in advance. > > Yours Wang > > > > > ------------------------------------ > ???????????????????????????? > Wang Qinjing, Physics Department, > Fudan University
