[Wien] Symmetry for lapw1c in LDA+U

D.A. Tompsett dat36 at cam.ac.uk
Mon Aug 18 19:39:04 CEST 2008


Dear All,
        I am using the latest WIEN2k_08.2 release on a unix platform.

I am attempting to calculate the eigenvalues for my system in the full
Brillouin zone. I wish to do so using LDA+U with S-O coupling.

I am running the execution commands in the following sequence as 
recommended so that I may ramp up the U slowly: runsp_lapw save_lapw case 
initso_lapw runsp_lapw -so save_lapw case runsp_lapw -so -orb

The question I have relates to a phrase in the UG on p.83 under the ORB 
function: "The presence of such an orbital field may lower the symmetry. In 
particular the complex version of LAPW1 must be used."

My question is, if the symmetry is lowered by the orbital field will the 
code automatically detect this and run lapw1c? In my case.dayfile this is 
not occuring for the -orb run:
    cycle 1 	(Mon Aug 18 18:15:55 BST 2008) 	(40/99 to go)

>   lapw0 	(18:15:55) 4.580u 0.420s 0:06.08 82.2%	0+0k 0+0io 182pf+0w
>   orb -up 	(18:16:01) 0.000u 0.000s 0:01.14 0.0%	0+0k 0+0io 98pf+0w
>   orb -dn 	(18:16:03) 0.010u 0.010s 0:00.08 25.0%	0+0k 0+0io 0pf+0w
>   lapw1 -up (18:16:03) 352.730u 7.760s 6:02.01 99.5% 0+0k 0+0io 302pf+0w
>   lapw1  -dn  	(18:22:05) 352.650u 7.660s 6:00.82 99.8%	0+0k 0+0io 0pf+0w
>   lapwso -up -orb (18:28:06) 177.240u 5.500s 3:05.50 98.5% 0+0k 0+0io 
> 266pf+0w
>   lapw2 -c -up -so (18:31:11) 115.440u 3.340s 2:01.17 98.0% 0+0k 0+0io 
> 239pf+0w
>   lapw2 -c -dn -so (18:33:13) 115.430u 3.500s 1:59.11 99.8% 0+0k 0+0io 
> 0pf+0w
>   lapwdm -up -so -c (18:35:12) 5.250u 0.620s 0:07.51 78.1% 0+0k 0+0io 
> 158pf+0w
>   lcore -up	(18:35:19) 0.050u 0.090s 0:01.60 8.7%	0+0k 0+0io 95pf+0w
>   lcore -dn	(18:35:21) 0.060u 0.080s 0:00.45 31.1%	0+0k 0+0io 0pf+0w
>   mixer 	(18:35:22) 0.360u 0.410s 0:02.45 31.4%	0+0k 0+0io 139pf+0w
:ENERGY convergence:  0 0.0001 0
:CHARGE convergence:  0 0.0000 0

Otherwise how do I know if I need to direct lapw1c to run and how would I 
do it?

Thank you,
David Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 337351
http://www-qm.phy.cam.ac.uk/





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