[Wien] SPHBES - Error
Laurence Marks
L-marks at northwestern.edu
Wed Feb 1 10:52:46 CET 2012
Why are you using RKMAX=8 or 9.5? These are way too big. Since the
smallest RMT is 1.0 (H) a value of 5 should be fine, maybe 6 at the
most.
On Tue, Jan 31, 2012 at 2:17 PM, Bouabdellah AZOUZA <b.azouza at gmail.com> wrote:
> 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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--
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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