[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 13 13:27:58 CEST 2006
Yes, doing what you suggested, Laurence, here we have some information on routines and lines:
[l_iglesias at pc6096 k8000]$ x lapw2 -c -up -so
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
0.011u 0.003s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/l_iglesias/WIEN2k/lapw2c uplapw2.def failed
Laurence Marks wrote:
> Peter is probably correct that it has something to do with finding the
> Fermi energy. I did not notice that you were using the compex version.
> For this you need to do "make complex" then copy lapw2c to your main
> distribution direction (normally the directory above). You can check
> this with "which lapw2c".
>
> On 10/13/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>> 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
>>>>>> -----------------------------------------
>>>>>>
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