[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 13 13:48:09 CEST 2006
Some more information:
This is the sequential execution I tried:
[l_iglesias at pc6096 k8000]$ x lapw0
LAPW0 END
0.899u 0.029s 0:00.91 100.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x orb -up
ORB END
0.039u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x orb -dn
ORB END
0.038u 0.003s 0:00.03 100.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw1 -dn
LAPW1 END
5.865u 1.168s 0:07.08 99.1% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw1 -up
LAPW1 END
5.877u 1.172s 0:07.11 99.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapwso -up -orb
LAPWSO END
2.584u 0.162s 0:02.85 96.1% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw2 -c -up -so
Since this is quite a small system, I'm not surprised about the fact that the time stamp is the same in minutes.
And my emin/emax window is the same both in case.in1 and case.inso.
Roberto Iglesias wrote:
>> [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
>>>>>>>>> -----------------------------------------
>>>>>>>>>
>>>>>>>>> _______________________________________________
>>>>>>>>> Wien mailing list
>>>>>>>>> Wien at zeus.theochem.tuwien.ac.at
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