[Wien] Orbital polarization error

[Laurence Marks]

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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>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu