[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Thu Oct 12 17:14:38 CEST 2006
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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