[Wien] Orbital polarization error

[Roberto Iglesias]

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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