[Wien] Re: [WIEN]: 100atomfix_lapw annihilates some lm's

[Kevin Jorissen]

To my knowledge, this message has never been replied to.  Today I had a
similar experience : the lm list was truncated when executing "100atomfix"
in a particular directory.  In my case (P1 space group) it happened at the
first call of 100atomfix, and the list (originally generated using WIEN2K_02
and containing everything up to 6 -6) now ends at -5 2.
When generating a new case.in2c from lstart and symmetry (WIEN2K_03
versions) and the converted struct-file, I do get a correct lm-list up to
6 -6, as expected.

In Lyudmila's case, the feature in 100atomfix_in2 that detects whether or
not case.in2 already has 100atom format seems to fail, but that cannot
explain my experience.
Am I doing something wrong?

Kevin.

----- Original Message -----
From: "Lyudmila Dobysheva" <lyu at otf.fti.udmurtia.su>
To: "wien: questions" <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, March 01, 2003 10:33 AM
Subject: [WIEN]: 100atomfix_lapw annihilates some lm's


> Dear WIEN-users,
>
> I noticed a peculiarity which, I think, you should know.
> If the program 100atomfix_lapw is accidentially started up twice,
> it can sometimes change the list of lm combinations.
> In attachment I am giving an example of the file 0.in2:
>
>  0 0 2 0 2 1-2 1 2 2-2 2 4 0 4 1-4 1 4 2-4 2 4 3-4 3 4 4-4 4
>      6 0 6 1-6 1 6 2-6 2 6 3-6 3 6 4-6 4 6 5-6 5 6 6-6 6
>  0 0 1 0 2 0 2 2-2 2 3 0 3 2-3 2 4 0 4 2-4 2 4 4-4 4
>      5 0 5 2-5 2 5 4-5 4 6 0 6 2-6 2 6 4-6 4 6 6-6 6
>
> After first execution it is changed correctly:
>
>  0 0  2 0  2 1 -2 1  2 2 -2 2  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4
>      6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
>  0 0  1 0  2 0  2 2 -2 2  3 0  3 2 -3 2  4 0  4 2 -4 2  4 4 -4 4
>      5 0  5 2 -5 2  5 4 -5 4  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
>
> After second execution we have:
>
>  0 0  2 0  2 1 -2 1  2 2 -2 2  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4
>      6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4
>  0 0  1 0  2 0  2 2 -2 2  3 0  3 2 -3 2  4 0  4 2 -4 2  4 4 -4 4
>      5 0  5 2 -5 2  5 4 -5 4  6 0  6 2 -6 2  6 4 -6 4  6 6
>
> Last lm combinations disappeared.
>
> Best regards,
>   Lyudmila Dobysheva
> ------------------------------------------------------------------------
> Phys.-Techn. Institute of            |   Tel.(home):   7 (3412) 442118
> Ural Branch of Russian Ac. of Sci.   |   Tel.(office): 7 (3412) 218988
> 426001 Izhevsk, ul.Kirova 132        |   Fax:          7 (3412) 250614
> RUSSIA                               |   E-mail: lyu at otf.fti.udmurtia.su
> ------------------------------------------------------------------------
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>
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