[Wien] Orbital polarization error

[Roberto Iglesias]

Peter Blaha wrote:
> If your emin/emax is the same, you should find about twice as many 
> eigenvalues in energyso as you have in energy !
> You energyso files are again tiny, so they cannot contain all the 
> required eigenvalues (at all specified k-points).
> The energyso files must be incomplete/corrupted,...
> 
> Is case.inso still ok (small EMAX) ?

Yes

> Is the list of eigenvalues in output1up and outputso "comparable" (2x 
> more eigenvalues in lapwso) and is this list the same in energyso and 
> outputso ?

You question made wonder about my initialization procedure. After a normal initialization, I executed 
initso_lapw, modifying appropriately the case.inso file. After this, I went again to re-initialize. Before, I 
executed again from x dstart, x dstart -up and x dstart -dn. But I've done another try looking at case.in1, 
.in2, inm and excuting kgen again and from there to dstart. Should i go all the way from x nn or is it really 
not necessary?

After the spin orbit calculation, I checked the sizes of the files you asked about:

[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.output1up
-rw-rw-r--  1 l_iglesias l_iglesias 1011014 Oct 13 15:11 k8000_completeinit.output1up
[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.outputso
-rw-rw-r--  1 l_iglesias l_iglesias 1152549 Oct 13 15:01 k8000_completeinit.outputso
[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.energy*
-rw-rw-r--  1 l_iglesias l_iglesias  986882 Oct 13 15:11 k8000_completeinit.energydn
-rw-rw-r--  1 l_iglesias l_iglesias 1908425 Oct 13 15:11 k8000_completeinit.energydum
-rw-rw-r--  1 l_iglesias l_iglesias 1908425 Oct 13 15:11 k8000_completeinit.energysodn
-rw-rw-r--  1 l_iglesias l_iglesias 1908425 Oct 13 15:11 k8000_completeinit.energysoup
-rw-rw-r--  1 l_iglesias l_iglesias  991840 Oct 13 15:11 k8000_completeinit.energyup

And after the well known crash in the orbital polarization run:

[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.output1up
-rw-rw-r--  1 l_iglesias l_iglesias 1011474 Oct 13 15:13 k8000_completeinit.output1up
[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.outputso
-rw-rw-r--  1 l_iglesias l_iglesias 478025 Oct 13 15:14 k8000_completeinit.outputso
[l_iglesias at pc6096 k8000_completeinit]$ ll k8000_completeinit.energy*
-rw-rw-r--  1 l_iglesias l_iglesias 986882 Oct 13 15:13 k8000_completeinit.energydn
-rw-rw-r--  1 l_iglesias l_iglesias  65677 Oct 13 15:14 k8000_completeinit.energydum
-rw-rw-r--  1 l_iglesias l_iglesias  65677 Oct 13 15:14 k8000_completeinit.energysodn
-rw-rw-r--  1 l_iglesias l_iglesias  65677 Oct 13 15:14 k8000_completeinit.energysoup
-rw-rw-r--  1 l_iglesias l_iglesias 991840 Oct 13 15:13 k8000_completeinit.energyup

So it is evident that again I don't have enough eigenvalues in outputso and energyso. But this is because 
their size dramatically decreased after trying the -orb calculation. Below are the sizes of the 001 
calculation that finished OK, for comparison

[l_iglesias at pc6096 k8000]$ ll k8000.output1up
-rw-rw-r--  1 l_iglesias l_iglesias 335968 Oct 12 11:49 k8000.output1up
[l_iglesias at pc6096 k8000]$ ll k8000.outputso
-rw-rw-r--  1 l_iglesias l_iglesias 380242 Oct 12 11:50 k8000.outputso
[l_iglesias at pc6096 k8000]$ ll k8000.energy*
-rw-rw-r--  1 l_iglesias l_iglesias 320780 Oct 12 11:50 k8000.energydn
-rw-rw-r--  1 l_iglesias l_iglesias 620285 Oct 12 11:50 k8000.energydum
-rw-rw-r--  1 l_iglesias l_iglesias 620285 Oct 12 11:50 k8000.energysodn
-rw-rw-r--  1 l_iglesias l_iglesias 620285 Oct 12 11:50 k8000.energysoup
-rw-rw-r--  1 l_iglesias l_iglesias 322482 Oct 12 11:49 k8000.energyup

And I'm wondering now if there is some step I missed before starting the -orb calculation, apart from writing 
down the proper case.inorb and cas.indmc files.

Again now the error printed to the screen is:

LAPW0 END
  LAPW1 END
  LAPW1 END
LAPWSO END
  LAPW2 END
  LAPW2 END
LAPWDM END
  CORE  END
  CORE  END
  MIXER END
in cycle 2    ETEST: 0   CTEST: 0
  LAPW0 END
  ORB   END
  ORB   END
  LAPW1 END
  LAPW1 END
LAPWSO END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC        Routine            Line        Source
lapw2c             08079CA3  fermi_tetra_              488  fermi.f
lapw2c             0807909D  fermi_                    109  fermi.f
lapw2c             0809B03C  MAIN__                    216  lapw2_tmp_.F
lapw2c             0804BDC5  Unknown               Unknown  Unknown
libc.so.6          00B1EE23  Unknown               Unknown  Unknown
lapw2c             0804BD01  Unknown               Unknown  Unknown


Regards

Roberto