[Wien] no Energy limit found in lapw1

[Laurence Marks]

A RMT of 1.45 for Eu is unreasonable. I suspect that you tried to
substitute Eu for C which is unrealistic. You have to create a
reasonable structure, try searching the literature for a more
realistic starting point with larger Eu-C distances.

On Tue, Feb 5, 2013 at 4:36 PM, Wenhao Hu <wenhao-hu at uiowa.edu> wrote:
> 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
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi