[Wien] FW: Suggestions on min_lapw

[Peter Blaha]

This CANNOT be the struct file, where min_lapw complains.

The nn-distances are all around 5.5 bohr, so RMT=2.5 is fine.

However, during min_lapw it could happen that atoms start to move and then
suddenly two atoms (eg. Zr, which is much smaller than U,Pu) come too close
for RMT 2.5

PS: I doubt that for these unrelaxed positions the volume relaxation is any good.

Am 21.05.2012 15:06, schrieb Laurence Marks:
> Reduce the RMT of the Zr in the struct file by hand. For instance,
> copy the attached to case.struct_new then use clminter (see UG).
>
> On Mon, May 21, 2012 at 7:55 AM, Ghosh SUDDHASATTWA
> <ssghosh at igcar.gov.in>  wrote:
>> Dear Dr. Marks,
>> Please see the attached file
>> test
>> P   LATTICE,NONEQUIV.ATOMS:  6 10 P2/m
>> MODE OF CALC=RELA unit=bohr
>>   19.017070 19.017070  5.836986 90.000000 90.000000120.000000
>> ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.50000000
>>           MULT= 2          ISPLIT= 8
>>       -1: X=0.00000000 Y=0.75000000 Z=0.50000000
>> Zr1        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
>> 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=0.25000000 Z=0.50000000
>>           MULT= 2          ISPLIT= 8
>>       -2: X=0.50000000 Y=0.75000000 Z=0.50000000
>> Zr2        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -3: X=0.33333000 Y=0.91667000 Z=0.00000000
>>           MULT= 2          ISPLIT= 8
>>       -3: X=0.66667000 Y=0.08333000 Z=0.00000000
>> Zr3        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -4: X=0.83333000 Y=0.91667000 Z=0.00000000
>>           MULT= 2          ISPLIT= 8
>>       -4: X=0.16667000 Y=0.08333000 Z=0.00000000
>> Zr4        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -5: X=0.33333000 Y=0.41667000 Z=0.00000000
>>           MULT= 2          ISPLIT= 8
>>       -5: X=0.66667000 Y=0.58333000 Z=0.00000000
>> U 1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 92.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -6: X=0.83333000 Y=0.41667000 Z=0.00000000
>>           MULT= 2          ISPLIT= 8
>>       -6: X=0.16667000 Y=0.58333000 Z=0.00000000
>> Pu1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 94.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>>    4      NUMBER OF SYMMETRY OPERATIONS
>>   1 0 0 0.00000000
>>   0 1 0 0.00000000
>>   0 0 1 0.00000000
>>        1
>> -1 0 0 0.00000000
>>   0-1 0 0.00000000
>>   0 0 1 0.00000000
>>        2
>> -1 0 0 0.00000000
>>   0-1 0 0.00000000
>>   0 0-1 0.00000000
>>        3
>>   1 0 0 0.00000000
>>   0 1 0 0.00000000
>>   0 0-1 0.00000000
>>        4
>>
>> The struct file has been volume optimized and the relaxed lattice parameters
>> are shown...
>>
>>
>> Can you please suggest Sir,
>>
>> Regards
>> Suddhasattwa
>>
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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