[Wien] Orbital polarization error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Oct 13 09:47:46 CEST 2006
What was :DIS in the previous step. Any hints for divergence ?
Any hints for QTL-B values ?
Check case.help* files if they contain '****'
edit uplapw2.def and change unit 6 to 66. Then run
lapw2c uplapw2.def
and check the output at the terminal. How far does it come ?
Error already in FERMI, or in CLMs of X-th atom, or in Fourier ?
Any other error message ?
Roberto Iglesias schrieb:
> Hi!
>
> I have tried your suggestions, adding -traceback to the SRC_lapw2 Makefile. Then recompiled and used the new
> lapw2c executable in a terminal run. And this is what I got:
>
> [l_iglesias at pc6096 k8000]$ x lapw0
> LAPW0 END
> 0.871u 0.036s 0:00.89 101.1% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x orb -up
> ORB END
> 0.039u 0.002s 0:00.04 75.0% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x orb -dn
> ORB END
> 0.041u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x lapw1 -up
> LAPW1 END
> 5.744u 1.112s 0:06.82 100.4% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x lapw1 -dn
> LAPW1 END
> 5.730u 1.138s 0:06.90 99.4% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x lapwso -up -orb
> LAPWSO END
> 2.555u 0.159s 0:02.74 98.5% 0+0k 0+0io 0pf+0w
> [l_iglesias at pc6096 k8000]$ x lapw2 -c -up -so
> 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
> 0.011u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
> error: command /home/l_iglesias/WIEN2k/lapw2c uplapw2.def failed
>
>
> So I cannot see any information on either the routines or the lines. Should I search in a different place?
>
> Thanks for the input!
>
> Roberto
>
>
> Laurence Marks wrote:
>> If you are using ifort, add -traceback to the Makefile in SRC_lapw2
>> then recompile (make ; cp lapw2 ../). This will give you line numbers
>> as well as routine names so it can be traced.
>>
>> On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>>> 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
>>>>> -----------------------------------------
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>>
>>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW:
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