[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 13 16:22:45 CEST 2006
I've just tried to do a calculation with TEMP 0.003 instead of TETRA
and the new error messages in STDOUT read:
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
LAPW2 END
LAPW2 END
LAPWDM END
CORE END
CORE END
MIXER END
in cycle 2 ETEST: .0000020000000000 CTEST: .0023619
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 08247252 Unknown Unknown Unknown
lapw2c 08242F3F Unknown Unknown Unknown
lapw2c 0822A35C Unknown Unknown Unknown
lapw2c 0808022B fermi5_ 111 fermi5.f
lapw2c 080791A7 fermi_ 105 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
Could this help in some way?
Roberto
Roberto Iglesias wrote:
>
> 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
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