[Pw_forum] error during testing gipaw.x

mohamed makhyoun makhyoun2 at yahoo.com
Tue Mar 13 23:15:49 CET 2012


Dear all:

By running the examples of quartz and benzene found in ( ./qe-gipaw-4.3.2 /examples) using gipaw.x I got the following error in both cases:


    mpi-abort
But I couldn't open the help file:
    /home/mohamed/ompi-lib-1.4.4/share/openmpi/help-mpi-api.txt: No such file or directory.  Sorry!
--------------------------------------------------------------------------
             0.0336         -1.6847         -0.0244
            -0.0025         -0.0245         -1.7006

     Paramagnetic US L_R Q_R contribution in ppm:

     Atom  1  Si  pos: (  0.470100 -0.814241  0.733333)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  2  Si  pos: (  0.470100  0.814241  1.466667)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  3  Si  pos: ( -0.940200  0.000000  0.000000)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  4  O   pos: (  0.681300 -0.253747  0.471680)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  5  O   pos: ( -0.120900  0.716899  1.205013)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  6  O   pos: ( -0.560400 -0.463152  1.938347)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  7  O   pos: (  0.681300  0.253747 -0.471680)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  8  O   pos: ( -0.120900 -0.716899  0.994987)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  9  O   pos: ( -0.560400  0.463152  0.261653)  sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN


     Total NMR chemical shifts in ppm: ---------------------------------------

     Atom  1  Si  pos: (  0.470100 -0.814241  0.733333)  sigma:            NaN

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiagh : error #         2
     diagonalization (ZHEEV) failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I appreciate any help.

Best Regard
Mohamed

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