[Pw_forum] U calculation error

[Peng Chen]

Dear Dr. Matteo,

The primitive cell has 26 atoms with 3 different types. The pos and
resp_mat.in files are shown below:

5.6087 10.79 0.0
5.6087 -10.79 0.0
0.0 0.0   15.570873
0       0       0       1
0.5     0.5     0.5     -1
0.12286329      0.378190177     0.749934361     1
0.87713671      0.621809823     0.250065639     1
0.377137388     0.121809201     0.249932658     -1
0.622862612     0.878190799     0.750067342     -1
0.373618754     0.623612138     0.11586798      0
0.126381501     0.876388862     0.615868582     0
0.626381246     0.376387862     0.88413202      0
0.873618499     0.123611138     0.384131418     0
0.241839036     0.756304999     0.223613779     0
0.258160617     0.74369391      0.723611944     0
0.758160964     0.243695001     0.776386221     0
0.741839383     0.25630609      0.276388056     0
-0.000998332    1.000227439     0.243205274     0
0.500997862     0.499772508     0.743208489     0
1.000998332     -0.000227439    0.756794726     0
0.499002138     0.500227492     0.256791511     0
0.381099639     0.150692971     0.006796703     0
0.118898786     0.349304325     0.506798051     0
0.149581603     0.378555571     0.991989919     0
0.350419534     0.121445697     0.491991443     0
0.618900361     0.849307029     0.993205297     0
0.881101214     0.650695675     0.493203949     0
0.850418397     0.621444429     0.008012081     0
0.649580466     0.878554303     0.508010557     0

resp_mat.in :
 &input_mat
   ntyp = 3
   na(1) = 6
   na(2) = 4
   na(3) = 16
   nalfa = 5
   magn=.true.
   filepos = 'pos'
   back = 'no'
   filednda = 'file_afm'
   n1 = 2
   n2 = 2
   n3 = 2
 &end



On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

> Dear Peng,
>
> can you provide info about your system? maybe it is larger than the
> maximum size allowed by r.x?
>
> Matteo
>
> On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen <pchen at ion.chem.utk.edu>
> wrote:
> > Dear All,
> >
> > There are some errors when I run r.x to calculate the U. I used
> Espresso-5.0
> > and follow the steps in LSDA+U example. I am not sure what could be
> wrong.
> > And if you need other input/output, please let me know.
> >
> > Image              PC        Routine            Line        Source
> > r.x                0822DACC  Unknown               Unknown  Unknown
> > r.x                0822C265  Unknown               Unknown  Unknown
> > r.x                082071FA  Unknown               Unknown  Unknown
> > r.x                081DDFDA  Unknown               Unknown  Unknown
> > r.x                081FA33B  Unknown               Unknown  Unknown
> > r.x                081F9C5C  Unknown               Unknown  Unknown
> > r.x                0804E38F  Unknown               Unknown  Unknown
> > r.x                0804824A  Unknown               Unknown  Unknown
> > r.x                0823805D  Unknown               Unknown  Unknown
> > r.x                08048131  Unknown               Unknown  Unknown
> > forrtl: severe (8): internal consistency check failure, file
> > ./src/libfor/for_wseq_lis.c, line 635
> > Image              PC        Routine            Line        Source
> > r.x                0822DACC  Unknown               Unknown  Unknown
> > r.x                0822C265  Unknown               Unknown  Unknown
> > r.x                082071FA  Unknown               Unknown  Unknown
> > r.x                081DD664  Unknown               Unknown  Unknown
> > r.x                081F9AF7  Unknown               Unknown  Unknown
> > r.x                0804E38F  Unknown               Unknown  Unknown
> > r.x                0804824A  Unknown               Unknown  Unknown
> > r.x                0823805D  Unknown               Unknown  Unknown
> > r.x                08048131  Unknown               Unknown  Unknown
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC        Routine            Line        Source
> > r.x                0804DAED  Unknown               Unknown  Unknown
> > r.x                0804824A  Unknown               Unknown  Unknown
> > r.x                0823805D  Unknown               Unknown  Unknown
> > r.x                08048131  Unknown               Unknown  Unknown
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC        Routine            Line        Source
> > r.x                08253657  Unknown               Unknown  Unknown
> > r.x                081F4087  Unknown               Unknown  Unknown
> > r.x                081DCDB7  Unknown               Unknown  Unknown
> > r.x                081DF354  Unknown               Unknown  Unknown
> > r.x                081DD672  Unknown               Unknown  Unknown
> > r.x                081DF5E8  Unknown               Unknown  Unknown
> > Unknown            FFFFE600  Unknown               Unknown  Unknown
> > r.x                0804824A  Unknown               Unknown  Unknown
> > r.x                0823805D  Unknown               Unknown  Unknown
> > r.x                08048131  Unknown               Unknown  Unknown
> >
> >
> > --
> >   Best Regards.
> >         Peng
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
  Best Regards.
        Peng
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