[Wien] [Fwd: Re: lapwdm (bis)]

Tue Jun 27 09:04:31 CEST 2006

Dear Pavel, Stefaan, and Peter,

I believe the problem has been solved. The repetition of the "old" 
result from the literature reproduces the numbers given there, and an 
increase of the "vacuum" between the slabs in the literature result 
eventually goes over in the result I get with the new code.

After discussing with a few colleagues here in Kaiserslautern, I have 
come to the conclusion that it was a problem of the "old" result from 
the literature, and that I can explain the numbers I didn't believe in 
three weeks ago.

It is _not_ a bug in the code!

Thank you for your time and comments!

Best regards,
Torsten.

Pavel Novak wrote:
> Dear Torsten,
> 
> averx is no longer supported in WIEN2k (which I regret sometimes). If you
> would need to go to higher l's let me know.
> 
> Regards
> Pavel
> 
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
> 
> On Fri, 2 Jun 2006, Torsten Andersen wrote:
> 
> 
>>Dear Pavel,
>>
>>it does not crash... but gives me values for only the first 4. If I
>>modify the code to accept larger l-values, it indeed does crash.
>>
>>I am making a few tests now to see if I can reproduce an "old" result
>>(from the time it was called averx), since some people insist that I
>>should be seeing a breaking of Hund's 3rd rule on my magnetic surface
>>(which I don't see), but it could also be an artifact of the "old"
>>calculation. This test will take until next week some time.
>>
>>Best regards,
>>Torsten.
>>
>>Pavel Novak wrote:
>>
>>>Dear Torsten,
>>>
>>>I look briefly in the LAPWDM code and found that if you put in
>>>case.indm number of l orbitals larger than 4 (i.e. you try to go beyond
>>>the f-states) the program should crash. Let me know whether your
>>>problem is still there after you modified case.indm.
>>>
>>>Regards
>>>Pavel
>>>
>>>_________________________________________________
>>>Dr. Pavel Novak
>>>Department of Magnetism and Superconductivity
>>>Institute of Physics AS CR
>>>Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
>>>tel: +420 2 20 318 532
>>>e-mail: novakp at fzu.cz
>>>
>>>On Wed, 24 May 2006, Torsten Andersen wrote:
>>>
>>>
>>>
>>>>Dear Pavel and Peter,
>>>>
>>>>after discussing the below problem a bit with Stefaan Cottenier (after
>>>>searching the mailing list, of course), I would like to know if there
>>>>are any known limitations or problems with lapwdmc (see also my mail in
>>>>the mailing list (attached)).
>>>>
>>>>Since I am a newbie to lapwdm, it could of course just be that I am
>>>>doing something wrong.
>>>>
>>>>Best regards,
>>>>Torsten Andersen.
>>>>
>>>>
>>>>-------- Original Message --------
>>>>
>>>>Well, Torsten, I'm out of gas. This looks like a clear indication of
>>>>bug. What I would do in such a case is to report it to Pavel Novak (the
>>>>lapwdm author) with a cc to Peter (who keeps the overview about ongoing
>>>>modifications). Preferably with data for a test case that is as small as
>>>>possible. Unless you feel comfortable enough to dig into the source
>>>>yourself, of course.
>>>>
>>>>Sorry for this all-too-obvious suggestion, I don't have anything better
>>>>to sell...
>>>>
>>>>Best,
>>>>Stefaan
>>>>
>>>>
>>>>
>>>>>Hello Stefaan,
>>>>>
>>>>>there is no difference between the numbers reported by "0 0" and "1
>>>>>3". Changing the k-mesh from 2000 k-points to 1 k-point changes the
>>>>>result by about 20%, so no luck there either. The difference between
>>>>>Wien2k_02 and Wien2k_06 is a sign (oddly enough, but not useful).
>>>>>
>>>>>Could it be that it has a problem with the absence of inversion symmetry?
>>>>>
>>>>>I am using an Fe/W bilayer as a test for :MMI and :SPI. I don't dare
>>>>>to  speculate about :ORB numbers as long as the :SPI are wrong (:MMI
>>>>>is 2.56 for the Fe atom and -0.1 for the W atom, whereas :SPI is
>>>>>0.00156 and -2).
>>>>>
>>>>>I have, of course, been changing compiler options a lot, as well as
>>>>>trying to adjust the parameters in lapwdm to be consistent with those
>>>>>of lapw1,so,2. No luck there, either. Compiler options does not change
>>>>>anything, and changing the parameters leads to segmentation faults
>>>>>after the first few numbers (which are identical to those from before).
>>>>>
>>>>>Best regards,
>>>>>Torsten.
>>>>>
>>>>>Stefaan Cottenier wrote:
>>>>>
>>>>>
>>>>>
>>>>>>>Did you ever resolve the problem with lapwdm?
>>>>>>>
>>>>>>
>>>>>>Hello Torsten,
>>>>>>
>>>>>>As far as I remember, I was satisfied to know that it was the one
>>>>>>reported with '1 3' that was wrong. Pavel found later that the
>>>>>>problem was connected with k-point sampling: for very large k-meshes,
>>>>>>both methods yield the same orbital moment (again: 'as far as I
>>>>>>remember', I hope this was not the solution to a different
>>>>>>problem...). I suggest you verify this 'solution' for a simple case,
>>>>>>and if the bug is still there and is indeed connected to the k-mesh,
>>>>>>you could remind Pavel about it -- it feels uncomfortable that a
>>>>>>known but not yet corrected bug is around in the code. (if Pavel
>>>>>>cannot solve it, you should let it know to Peter, to put on the
>>>>>>'known bugs' section at the website. I should have done that before,
>>>>>>but I forgot about the existence of this bug).
>>>>>>
>>>>>>Hope this helps...? Please keep me informed about what you find.
>>>>>>
>>>>>>Best,
>>>>>>Stefaan
>>>>>>
>>>>>>
>>>>>>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>>>>>>
>>>>>>
>>>>>
>>>>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>>>>
>>>>
>>>>
>>>>--
>>>>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>>>>AG Hübner, Department of Physics, Kaiserslautern University
>>>>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>>>>
>>>
>>>
>>>
>>--
>>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>>AG Hübner, Department of Physics, Kaiserslautern University
>>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>>
> 
> 
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/