[Wien] berryPI

[nilofar hadaeghi]

Dear Peter Blaha
    I appreciate your attention and mentioning the necessary switch.
Regards,

On Tue, Oct 20, 2015 at 3:57 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> The correct energy line should be:
>
>
>   ‘$file.energy$sc$hf$soupdn’?
>
> I'll fix this in my x_lapw script for the next release.
>
>
> And prepare_w2wdir   should take $file.scf   or   $file.scf2$hf$updn
> (not just $file.scf2$updn)
> And in addition, it should accpt a -hf switch and   set hf=hf
>
> Peter
>
> On 10/20/2015 02:15 PM, Elias Assmann wrote:
>
>> On 10/19/2015 10:47 AM, Peter Blaha wrote:
>>
>>> I'm not fully familiar with the w2wannier flow, but I can see from the
>>> def file, that the $file.vector file already has a $hf option.
>>>
>>
>> Yes, I put that in “for completeness”, but it is so far completely
>> untested.
>>
>> However, then it should probably be also in the $file.energy$hf line
>>>
>>
>> Thanks for the pointer.  Right now we have ‘$file.energy$soupdn’; what
>> would be the “most correct” way?  ‘$file.energy$sc$hf$soupdn’?
>>
>> and I also see a required $file.fermi  file (I don't know when it is
>>> created), but that should also relate to a hf calculation.
>>>
>>
>> That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’
>> or, failing that, ‘$file.scf2$updn’.
>>
>>         Elias
>>
>>
> --
>
>                                       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
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