[Wien] thin films
ahmad gharleghi
ah.gharleghi at gmail.com
Wed Feb 15 02:50:35 CET 2012
*Dear *Antônio Vanbderlei dos Santos,
Just to be sure about any mistake in your structure, is your fourth atom N
4, or Ni4?
*
*
*Ahmad Gharleghi*
On Wed, Feb 15, 2012 at 5:50 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> There is no information which could give a hint about the error, but:
>
> This struct file is not much better either.
>
> Please remove the labeling if the Ni atoms (Ni1,Ni2,...) and name then all
> just Ni.
> During initialization it will find that pairs of Ni atoms are equivalent
> and your structure will have inversion symmetry.
>
>
> Am 14.02.2012 19:54, schrieb Antônio Vanbderlei dos Santos:
>
>
>>
>>
>> dear users
>> I change the structure of the thin film and use the structure below, I
>> also find the following error.
>>
>> film
>> P LATTICE,NONEQUIV.ATOMS: 7
>> MODE OF CALC=RELA unit=ang
>> 6.614044 6.614044 39.684265 90.000000 90.000000 90.000000
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT=-2
>> Ni1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> 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=0.08333333
>> MULT= 1 ISPLIT=-2
>> Ni2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> 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=0.00000000 Z=0.16666667
>> MULT= 1 ISPLIT=-2
>> Ni3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.25000000
>> MULT= 1 ISPLIT=-2
>> N 4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 7.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.33333333
>> MULT= 1 ISPLIT=-2
>> Ni5 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -6: X=0.50000000 Y=0.50000000 Z=0.41666667
>> MULT= 1 ISPLIT=-2
>> Ni6 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
>> MULT= 1 ISPLIT=-2
>> Ni7 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 8 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
>> 0-1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 3
>> 0 1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 4
>> 0-1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 5
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 6
>> 1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0 1 0.00000000
>> 7
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 8
>> ------------------------------**------------------------------**
>> ---------------
>> Calculating film in /home/vandao/WIEN2k/vandao/**film
>> on Fisica-Host-Wien2K with PID 29713
>> using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT
>>
>>
>> start (Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go)
>>
>> cycle 1 (Tue Feb 14 15:55:04 BRST 2012) (400/99 to go)
>>
>> lapw0 (15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w
>>> lapw1 -c -up (15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k
>>>
>> 0+364744io 0pf+0w
>>
>>> lapw1 -c -dn (15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k
>>>
>> 0+361968io 0pf+0w
>>
>>> lapw2 -c -up (15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io
>>> 0pf+0w
>>>
>> error: command /WIENROOT/lapw2c uplapw2.def failed
>>
>> stop error
>>>
>>
>>
>>
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>>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ______________________________**_________________
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