[Wien] no Energy limit found in lapw1

[Wenhao Hu]

Dear Professor Laurence:

Thank you so much for your useful advice. Indeed, I was trying to substitute the carbon in the center of a 2x2x2 supercell with a europium atom. I talked about your advice with my supervisor. He suggested me to take one or two NN carbons as well to check whether it's a stable structure. And the problem is solved now. Thank you again for your suggestion.

Wenhao Hu
Department of Physics and Astronomy
University of Iowa 


On Tue, 5 Feb 2013 16:47:55 -0600
N.B., based upon EuC2 as a model, the Eu-C distance should be around
2.8 Angstroms, i.e. the Eu substitutes for at least 2 C atoms.

On Tue, Feb 5, 2013 at 4:43 PM, Laurence Marks <L-marks at northwestern.edu> wrote:
> 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



-- 
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
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