[Pw_forum] rdiaghg in pw.x -- NEB

aaron at chips.ncsu.edu aaron at chips.ncsu.edu
Sun Feb 20 21:15:01 CET 2005


I am getting the following error in the january '05 release of ESPRESSO.  
The calculation is an neb.  The platform is ibm-sp4.  The offended routine
is a library call in lapack (essl I believe).  In the flow of neb this
happens after the first set of energies are calculated.  A few images are
converged and then one fails.  Any suggestions?

DPOTRF : 2538-2148
The matrix (ARG NO. 3) is not positive definite.
The leading minor of order (205) has a nonpositive determinant.

     from rdiaghg : error #       410
     info =/= 0

     stopping ...



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