[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 13 13:46:40 CEST 2006
> [l_iglesias at pc6096 k8000]$ ls -alsrt *energy*
> 320 -rw-rw-r-- 1 l_iglesias l_iglesias 320780 Oct 13 13:25 k8000.energydn
> 320 -rw-rw-r-- 1 l_iglesias l_iglesias 322445 Oct 13 13:25 k8000.energyup
> 24 -rw-rw-r-- 1 l_iglesias l_iglesias 21477 Oct 13 13:25 k8000.energysoup
> 24 -rw-rw-r-- 1 l_iglesias l_iglesias 21477 Oct 13 13:25 k8000.energysodn
> 24 -rw-rw-r-- 1 l_iglesias l_iglesias 21477 Oct 13 13:25 k8000.energydum
And energyso* files do look complete, if you mean by that they only have numbers, and no **** characters.
I tested the previous 001 calculation that worked, to see the size of the vector* files and you can see that
there the vectorso files are much larger (30 Mb!!) than the vectorup/dn:
> [l_iglesias at pc6096 k8000]$ ll k8000.vector*
> -rw-rw-r-- 1 l_iglesias l_iglesias 8063858 Oct 12 11:50 k8000.vectordn
> -rw-rw-r-- 1 l_iglesias l_iglesias 30794992 Oct 12 11:50 k8000.vectorsodn
> -rw-rw-r-- 1 l_iglesias l_iglesias 30794992 Oct 12 11:50 k8000.vectorsoup
> -rw-rw-r-- 1 l_iglesias l_iglesias 8107474 Oct 12 11:49 k8000.vectorup
------------------------------------------
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
-----------------------------------------
Peter Blaha wrote:
> 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
>>>>>>>> -----------------------------------------
>>>>>>>>
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