[Wien] TiC-example SCF error

[Peter Blaha]

We need some more info.

Send me the case.scf1 file.

On 03/19/2015 09:32 AM, Khandmaa TS wrote:
> What should I do now?
>
> On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
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-- 

                                       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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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