[Wien] SPHBES - Error

[Bouabdellah AZOUZA]

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
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>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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> http://info.tuwien.ac.at/theochem/
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