date:20151015

Re: [Wien] berryPI

2015-10-15 Thread nilofar hadaeghi

 I am really grateful for your reply and help. To my knowledge
according to the w2w UG all the files constructed via WIEN2k calculations
are necessary for w2w.
since the flow of onsite hybrid functional is similar to the flow of LDA+U
method and the switch related to the LDA+U is -o, should I use -o switch
for the berryPI run for the onsite hybrid functional?!
Sincerely yours,


On Thu, Oct 15, 2015 at 11:00 PM, Peter Blaha 
wrote:

> I can confirm that case.vectorhf  has the same structure than case.vertor.
>
> For testing one could simply   copy   case.vectorhf case.vector and try it
> out.
>
> I don't know if there are any other input files requires for w2w or BerryPI
> (case.energy ?   there is also a hf file), ...
>
> Regards
>
>
> Am 15.10.2015 um 20:08 schrieb Oleg Rubel:
>
>> Perhaps other users, who are more experienced with hybrid functions and
>> wien2wannier can add a comment.
>>
>> There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of
>> the UG).
>>
>>  From BerryPI perspective, you can probably do the onsite hybrid
>> functional the same way as the orbital potential (LDA+U). The flow of
>> "runsp_lapw -eece" looks similar to "runsp_lapw -orb".
>>
>> Regarding the “full” hybrid mode, there is no direct way to invoke “-hf”
>> switch in BerryPI. Neither "x w2w [-up/-dn -c -so -p]” has such an option.
>> My understanding is that *.vectorhf needs to be analyzed instead of the
>> *.vector file. Do both files have the same structure? If yes, will w2w be
>> able to read *.vectorhf the same way as *.vector? I do not know.
>>
>>
>> Oleg
>>
>> On Oct 14, 2015, at 06:58, nilofar hadaeghi  wrote:
>>>
>>> Dear all,
>>>   I am wondering whether I am allowed to use BerryPI code for the
>>> calculations done by hybrid functional(specially B3LYP and B3PW91) or not
>>> and if it is going to what the suitable switch is! Would you please help
>>> me?!
>>> Best regards,
>>> ___
>>> Wien mailing list
>>> Wien@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@zeus.theochem.tuwien.ac.at/index.html
>>>
>> ___
>> Wien mailing list
>> Wien@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@zeus.theochem.tuwien.ac.at/index.html
>>
>
> ___
> Wien mailing list
> Wien@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@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@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@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] berryPI

2015-10-15 Thread Peter Blaha

I can confirm that case.vectorhf has the same structure than case.vertor.

For testing one could simply copy case.vectorhf case.vector and try
it out.

I don't know if there are any other input files requires for w2w or BerryPI
(case.energy ? there is also a hf file), ...

Regards

Am 15.10.2015 um 20:08 schrieb Oleg Rubel:

Perhaps other users, who are more experienced with hybrid functions and
wien2wannier can add a comment.

There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the
UG).

From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the
orbital potential (LDA+U). The flow of "runsp_lapw -eece" looks similar to
"runsp_lapw -orb".

Regarding the “full” hybrid mode, there is no direct way to invoke “-hf” switch in
BerryPI. Neither "x w2w [-up/-dn -c -so -p]” has such an option. My
understanding is that *.vectorhf needs to be analyzed instead of the *.vector file.
Do both files have the same structure? If yes, will w2w be able to read *.vectorhf
the same way as *.vector? I do not know.

Oleg

On Oct 14, 2015, at 06:58, nilofar hadaeghi wrote:

Dear all,
I am wondering whether I am allowed to use BerryPI code for the
calculations done by hybrid functional(specially B3LYP and B3PW91) or not and
if it is going to what the suitable switch is! Would you please help me?!
Best regards,
___
Wien mailing list
Wien@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@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@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@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] berryPI

2015-10-15 Thread Oleg Rubel

Perhaps other users, who are more experienced with hybrid functions and 
wien2wannier can add a comment.

There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the 
UG).

From BerryPI perspective, you can probably do the onsite hybrid functional the 
same way as the orbital potential (LDA+U). The flow of "runsp_lapw -eece" looks 
similar to "runsp_lapw -orb".

Regarding the “full” hybrid mode, there is no direct way to invoke “-hf” switch 
in BerryPI. Neither "x w2w [-up/-dn -c -so -p]” has such an option. My 
understanding is that *.vectorhf needs to be analyzed instead of the *.vector 
file. Do both files have the same structure? If yes, will w2w be able to read 
*.vectorhf the same way as *.vector? I do not know.

Oleg

> On Oct 14, 2015, at 06:58, nilofar hadaeghi  wrote:
> 
> Dear all,
>  I am wondering whether I am allowed to use BerryPI code for the 
> calculations done by hybrid functional(specially B3LYP and B3PW91) or not and 
> if it is going to what the suitable switch is! Would you please help me?!
> Best regards, 
> ___
> Wien mailing list
> Wien@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@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@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@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] berryPI

Re: [Wien] berryPI

Re: [Wien] berryPI

3 matches

Site Navigation

Mail list logo

Footer information