[Wien] SPHBES - Error
Bouabdellah AZOUZA
b.azouza at gmail.com
Fri Feb 3 15:31:05 CET 2012
The program worked with RMT for Mg (2), for Fe (1.8) and H (1).
I want to know the precision of calculation in function of RMTKMAX and
K points for determination of calculation parameter for the kind of
material ( E0,a0,B) and times consuming
Sincerely yours
2012/2/1, Laurence Marks <L-marks at northwestern.edu>:
> 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/
>>>>> --------------------------------------------------------------------------
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
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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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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