[QE-users] pwcond.x problem

[farideh zergani]

hi dear users

I'm doing pxcond.x with QE in order to calculate the transmission
characteristic. after scf for lead and scat region, i done pwcond.x and my
input file is as follow:
 &inputcond
    outdir='/home/qchem/farideh/third/CO-on-X3/transport/out/',
    prefixl='lead',
    prefixs='scat',
    tran_file='trans',
    ikind = 1,
    energy0=3.d0,
    denergy=0.d0,
    ewind=1.d0,
    epsproj=1.d-3,
    nz1 = 1,
 /
    1
    1.0  1.0  1.0
22
  3.0
  2.7
  2.5
  2.0
  1.6
  1.3
  1.0
  0.9
  0.5
  0.1
  0.0
 -0.1
 -0.25
 -1.15
 -1.45
 -1.9
 -3.0
 -4.0
 -5.0
 -6.0
 -6.2
 -6.45
------------------
but after times, that stoped with this error:


 ngper, shell number =          829         224
 ngper, n2d =          829         829
---  E-Ef =    0.0000000  k =    1.0000000   1.0000000
---  ie =          1  ik =          1

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 10892 RUNNING AT qchem-X58-USB3
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================



and i got this in crash file:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         6
     from gep_x : error #      1658
     error on zggev
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

can anyone help me to solve the problem please?

regard

farideh
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