[Wien] no Energy limit found in lapw1

[Peter Blaha]

Besides the question if this is a plausible model:

Use the latest wien2k-version.

setrmt will produce by default sphere sizes of 1.23 and 1.67 for C and Eu, respectively.

Eventually, make it even more extreme (1.15 /1.75) and use a small RKMAX (5) at least at the beginning.

With these spheres it can find the Eu-s linearization energy. In addition you may change
STOP   to  CONT and you will also have to check/set the linearization energies of these
semicore states "by hand"  (using the info from :EPL006)

And don't forget: you have Eu !  (needs probably spin-polarization, LDA+U, TEMPS broadening,...)

Once the structure has been relaxed, which probably leads to larger Eu-C distances, you may
reconsider the spheres....

It is not an easy calculation ....


Am 05.02.2013 23:36, schrieb Wenhao Hu:
> Dear all:
>
> I met a problem in the calculation of single europium doped diamond. lapw1 will crash In the first scf iteration. The 'uplapw1.error' file shows as follows:
>
> Error in LAPW1
>   'SELECT' - no energy limits found for L= 0
>   'SELECT' - E-bottom   -5.02500   E-top -200.00000
>
> Part of struct file is pasted as follows:
> eu_diamond
> P                           10
>               RELA
>   13.492650 13.492650 13.492650 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 2
> C 1        NPT=  781  R0=0.00010000 RMT=   1.28      Z:  6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
>            MULT= 3          ISPLIT=-2
>        -2: X=0.00000000 Y=0.50000000 Z=0.00000000
>        -2: X=0.00000000 Y=0.00000000 Z=0.50000000
> C 2        NPT=  781  R0=0.00010000 RMT=   1.28      Z:  6.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
>                       1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
> ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.00000000
>            MULT= 3          ISPLIT=-2
>        -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>        -3: X=0.00000000 Y=0.50000000 Z=0.50000000
> C 3        NPT=  781  R0=0.00010000 RMT=   1.28      Z:  6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   4: X=0.50000000 Y=0.50000000 Z=0.50000000
>            MULT= 1          ISPLIT= 2
> Eu4        NPT=  781  R0=0.00001000 RMT=   1.45      Z: 63.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>
>        -6: X=0.50000000 Y=0.25000000 Z=0.75000000
> .................................
>
> Because this file is so long that I can't place all in this mail. If necessary, I can put the rest part in the later email.
>
> I made a lot of attempts according to the past mail in the maillist, like change the Rmt in struct file, and change the linearization energy for Eu's s state. It still
> doesn't make any difference. I wonder anyone can give me some suggestion. Thank you in advance.
>
> -------------------------------------------------------
> Wenhao Hu
> Department of Physics and Astronomy
> University of Iowa
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------