[Wien] about compile

Michael Gurnett michael.gurnett at kau.se
Sun Jan 18 17:22:18 CET 2004

Was running mini on the new cluster. After 9 iterations I got a lapw1

Cholesky INFO =         5061
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

This occured after a dramatic change in charge distance

:DIS  :  CHARGE DISTANCE       0.0008871
:DIS  :  CHARGE DISTANCE       3.3156765  <<==

If I use lapw_clean and remove the broyden files after this error it doesn't help. It 
will always crash in the first iteration unless ~I delete the entire folder except struct 
file and start again.My mixing factor is 0.1, and the same calculation is running on a 
different system without a problem. What causes these SECLR errors

The new system is running redhat 7.3 with ifc7.1 with mkl6.0 mkl_ia32 lib linked using -static

Hope someone has some idea


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