[Wien] TiC-example SCF error

[Khandmaa TS]

Please find my error.

On Thu, Mar 19, 2015 at 4:34 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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>
>>       FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>>     Email: blaha at theochem.tuwien.ac.at
>>     <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
>>     WWW: http://www.imc.tuwien.ac.at/__staff/tc_group_e.php
>>     <http://www.imc.tuwien.ac.at/staff/tc_group_e.php>
>>     ------------------------------__----------------------------
>> --__--------------
>>     _________________________________________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac.__at
>>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>     http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>>     <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>     SEARCH the MAILING-LIST at:
>>     http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._
>> _at/index.html
>>     <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
>> at/index.html>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>> wien at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       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
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150319/cc71ddb6/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TiC.scf1
Type: application/octet-stream
Size: 1415 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150319/cc71ddb6/attachment-0001.obj>