[Pw_forum] Looking for crashes in gipaw-5.0.x output

[Davide Ceresoli]

Dear gipaw users,
     sometimes it does happen that gipaw-5.0.x will crash in parallel
while computing the NMR chemical shifts in large systems.

The typical error messages are:
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine cdiaghg (298):
      S matrix not positive definite
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
or:
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine cdiaghg (1143):
      problems computing cholesky
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This problem is very annoying and I would like to understand what
causes it, and possibly fix it. gipaw-4.3.1 seems to be unaffected
by this problem. Due to the system sizes (>100 atoms), it is difficult
to debug it in a reasonable time.

Therefore, if you have encountered this problem in a smaller system,
say <40 atoms, I would kindly ask you if you can send me your input
files.

I thank you all in advance.

Best,
     Davide



-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+