[Pw_forum] Problems running pwcond.x : error "problems with the linear system"

[stewart at cnf.cornell.edu]

Hi everyone, 

   I am running into the following error when I run pwcond.x with both 
version 3.0 and version 3.1.1 

   from transmit : error #       891
    problems with the linear system 

   I am trying to run some transmission calculations on an infinite coaxial 
nanowire system using pwcond.x  Based on example 12 that came with the 
distribution, I assumed that I could take the pw calculation for the base 
unit and then use this for the calculation for the open system using 
ikind=1.  The nanowire consists of 14 atoms (two six atoms rings separated 
by single layers with a central atom).  Any suggestions from people who have 
used pwcond.x in the past would be greatly appreciated! 

Thanks, 

Derek 

The input file for pwcond is posted below: 

&inputcond
 outdir='/scratch/derek/pwscf/pd_nanowire/coax_6_1/7.435_larger_unit_cell/ve 
rsion_3.1.1_run/'
   prefixl='pd',
   prefixs='pd',
   tran_file='trans.coax61pd'
   ikind=1
   iofspin=1
   energy0=0.6d0
   denergy=-0.1d0
   ewind=1.d0
   epsproj=1.d-3
   nz1=4
   cutplot = 1.d0
/
   1
   0. 0. 1.0
   20 

 

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856