[Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

 I just wanted to learn the method,

Problem is sorted out. I had small mistake in indm file. This SCF cycle was
showing "vec2old_lapw: Command not found" and at the end "Unmatched "." .
Is it everything fine?


Thanks,



*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann <elias.assmann at gmail.com>
wrote:

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> Soumen,
>
> On 06/05/2015 09:40 AM, Soumen Bag wrote:
> > This time  i am getting '*Error in Vorb*' at second iteration. I
> > used following initializations switch.
>
> You might try giving a little more information … (Error message?
> .inorb?  .indm?)
>
> As a wild guess, I conjecture that you forgot the case.indm file.
>
> Also, are you calculating SrVO₃ with LDA+U just to learn the method?
> If you are actually interested in results, I should add that the
> method does not make much sense for this material.
>
>
>         Elias
>
>
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