[Wien] Orbital polarization error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Oct 13 13:39:14 CEST 2006
In fermi.f line 488 is like:
14 READ(ITAP,*) NUM,E1
Eb(num,K,ispin)=E1 line 488
if(itap.eq.30.and.(e1.gt.ebmax(num))) ebmax(num)=e1
So most likely you read some wrong NUM from case.energysoup.
Do an ls-alsrt *energy*
and check the content of these energyso* files. Are they "complete" ?
Roberto Iglesias schrieb:
> 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
>>>>>>> -----------------------------------------
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Wien mailing list
>>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>>
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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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