[Wien] TiC-example SCF error

[Peter Blaha]

This looks ok now.

On 03/19/2015 09:22 AM, Khandmaa TS wrote:
> TiC
> F   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>    8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 2
> Ti         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 22.0
> 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
> C          NPT=  781  R0=0.00010000 RMT=    1.7700   Z:  6.0
> 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
...

-- 

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