[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Thu Oct 12 17:47:29 CEST 2006
Yes, there is something strange in case.output2up. The information on the bands, wave functions and charges
does not appear, the file is truncated below:
> BZ-integration with TETRA-program. icor=: 1
The corresponding .output2dn seems to be correct, though.
Running the last command from the terminal gives the same STDOUT as before, which I did not post. This is it:
> 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 0807AB43 Unknown Unknown Unknown
> lapw2c 08079F5F Unknown Unknown Unknown
> lapw2c 0809CD75 Unknown Unknown Unknown
> lapw2c 0804BDC5 Unknown Unknown Unknown
> libc.so.6 00B1EE23 Unknown Unknown Unknown
> lapw2c 0804BD01 Unknown Unknown Unknown
Thanks for your suggestion!
Roberto
Laurence Marks wrote:
> It's often hard to find exactly where the errors are. Try:
> 1) Looking at the case.output2XX files
> 2) Running the last command by hand at the terminal
>
> On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>> Hello all!
>>
>> I've seen a problem exactly as mine in the mailing list, but no answers. Please, follow the link:
>>
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-August/000533.html
>>
>> The only difference is that my inorb file looks like:
>>
>> 2 1 0 nmod, natorb, ipr
>> PRATT, 1.0 mixmod, amix
>> 1 1 2 iatom nlorb, lorb
>> 1 nmodop (in the original post it had 0 value)
>> 1 Ncalc
>> 1. 1. 1. direction of M
>>
>> This is my case.dayfile:
>>
>> start (Thu Oct 12 17:03:27 CEST 2006) with lapw0 (200/20 to go)
>>
>> cycle 1 (Thu Oct 12 17:03:27 CEST 2006) (200/20 to go)
>>
>> > lapw0 (17:03:27) 0.877u 0.023s 0:00.89 100.0% 0+0k 0+0io 0pf+0w
>> > lapw1 -up (17:03:28) 5.728u 0.977s 0:06.77 98.8% 0+0k 0+0io 0pf+0w
>> > lapw1 -dn (17:03:34) 5.728u 0.989s 0:06.72 99.7% 0+0k 0+0io 0pf+0w
>> > lapwso -up -orb (17:03:41) 3.806u 0.880s 0:04.70 99.5% 0+0k 0+0io 0pf+0w
>> > lapw2 -c -up -so (17:03:46) 7.481u 0.567s 0:08.08 99.5% 0+0k 0+0io 0pf+0w
>> > lapw2 -c -dn -so (17:03:54) 7.443u 0.581s 0:08.09 99.1% 0+0k 0+0io 0pf+0w
>> > lapwdm -up -so -c (17:04:02) 0.598u 0.090s 0:00.68 100.0% 0+0k 0+0io 0pf+0w
>> > lcore -up (17:04:03) 0.011u 0.019s 0:00.03 66.6% 0+0k 0+0io 0pf+0w
>> > lcore -dn (17:04:03) 0.019u 0.011s 0:00.03 66.6% 0+0k 0+0io 0pf+0w
>> > mixer (17:04:03) 0.057u 0.027s 0:00.08 87.5% 0+0k 0+0io 0pf+0w
>> :ENERGY convergence: 0 0.00001 0
>> :CHARGE convergence: 0 0.0001 0
>>
>> cycle 2 (Thu Oct 12 17:04:03 CEST 2006) (199/19 to go)
>>
>> > lapw0 (17:04:03) 0.877u 0.027s 0:00.90 98.8% 0+0k 0+0io 0pf+0w
>> > orb -up (17:04:04) 0.041u 0.001s 0:00.04 100.0% 0+0k 0+0io 0pf+0w
>> > orb -dn (17:04:04) 0.039u 0.002s 0:00.04 75.0% 0+0k 0+0io 0pf+0w
>> > lapw1 -up (17:04:04) 5.702u 1.024s 0:06.73 99.8% 0+0k 0+0io 0pf+0w
>> > lapw1 -dn (17:04:11) 5.725u 0.987s 0:06.71 99.8% 0+0k 0+0io 0pf+0w
>> > lapwso -up -orb (17:04:18) 2.542u 0.182s 0:02.72 100.0% 0+0k 0+0io 0pf+0w
>> > lapw2 -c -up -so (17:04:21) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>> error: command /home/l_iglesias/WIEN2k/lapw2c uplapw2.def failed
>>
>> > stop error
>>
>>
>> The comment in uplapw2.error file is just "Error in LAPW2".
>>
>>
>> I had previously performed a spin orbit calculation, with the direction of M set also as 1. 1. 1., and it
>> reached convergence without problems.
>> And also in my case, calculations along 0. 0. 1. and 1. 1. 0 run perfectly.
>>
>> Any ideas?
>>
>> Roberto
>>
>> --
>> ------------------------------------------
>> Roberto Iglesias
>> High Temperature Materials Project
>> Laboratory for Materials Behaviour
>> Nuclear Energy and Safety Department
>> OHLD/013
>> PAUL SCHERRER INSTITUT
>> CH-5232 Villigen PSI
>> phone: +41 (0)56 310 54 81
>> fax: +41 (0)56 310 35 65
>> e-mail: roberto.iglesias at psi.ch
>> Internet: www.psi.ch
>> -----------------------------------------
>>
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>> Wien at zeus.theochem.tuwien.ac.at
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>>
>
>
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