[Wien] SPHBES - Error

[Bouabdellah AZOUZA]

After several attempts I confused the numbers.
here is my file, the interatomic distances are in bohr but The problem persists.

MgFeH3
P   LATTICE,NONEQUIV.ATOMS:  3221_Pm-3m
MODE OF CALC=RELA unit=bohr
  6.292787  6.292787  6.292787 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=    2.5000   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=    1.9000   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=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 3          ISPLIT=-2
      -3: X=0.50000000 Y=0.00000000 Z=0.50000000
      -3: X=0.50000000 Y=0.50000000 Z=0.00000000
H 3        NPT=  781  R0=0.00010000 RMT=    1.0000   Z:  1.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
  48      NUMBER OF SYMMETRY OPERATIONS



2012/1/30, Laurence Marks <L-marks at northwestern.edu>:
> 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
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