[Wien] SPHBES - Error

[Laurence Marks]

You have confused Angstroms and Atomic Units when generating your
structure -- the distances are way to close. Please go back to the web
interface and input your structure in properly, or change the units of
a,b,c to what they should be. This, rather than anything else, is
99.999% certain the source of your problems.

2012/1/30 Bouabdellah AZOUZA <b.azouza at gmail.com>:
> Dear Dr. Blaha
> for the small rkmax (6,6.5,7,7.5) it works, and here is my file a struct.
>
> MgFeH3
> P   LATTICE,NONEQUIV.ATOMS:  3221_Pm-3m
> MODE OF CALC=RELA unit=bohr
>  3.330000  3.330000  3.330000 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>          MULT= 1          ISPLIT= 2
> Mg1        NPT=  781  R0=0.00010000 RMT=    1.3000   Z: 12.0
> 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=0.50000000 Z=0.50000000
>          MULT= 1          ISPLIT= 2
> Fe2        NPT=  781  R0=0.00010000 RMT=    1.0000   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.00000000
>          MULT= 3          ISPLIT= 2
> ATOM  -3:X= 0.00000000 Y=0.50000000 Z=0.50000000
> ATOM  -3:X= 0.50000000 Y=0.00000000 Z=0.50000000
> H 3        NPT=  781  R0=0.00010000 RMT=    0.5500   Z:  1.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>  48      NUMBER OF SYMMETRY OPERATIONS
> thank you in advance for your help
> Best regards
>
>
> 2012/1/30, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>> Does it occur with small RKMAX too ?
>>
>> How does your struct file look like ?
>>
>> Am 28.01.2012 14:57, schrieb Bouabdellah AZOUZA:
>>> Respected Sir,
>>>   I am running wien version 11 on a machine of type I3 with
>>> operating system lunix 11.3, fortran compiler ifort
>>> I am running this case (MgFeH3.struct) (Perovskite structure).After
>>> defining and initializing the structure for RMTKmax=9, during SCF run
>>> it reports an error as :
>>>
>>>   Error in LAPW1
>>> SPHBES - Error
>>>
>>> for RMTKmax=8,9.5 during SCF run it reports an error as :
>>> error in lapw2
>>> L2main –OT –B.GT 15 Ghostbands chek scf files
>>> Kindly help me how to remove this errors
>>>
>>> Best regards
>>>
>>> Bouabdellah azouza
>>>
>>> Department of Physics, USTHB Algiers Algeria
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>>
>>                                        P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WWW:
>> http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
>>
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>
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-- 
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