Re: [Phonopy-users] use phonopy-qha

[Atsushi T. <atz...@gm...>]

Hi,

Yes.

Togo

On Tue, Apr 24, 2012 at 12:59 PM, Dr. Ravi Chinnappan
<ra...@ig...> wrote:
> Dear Dr Togo,
>
> Thanks for the message.  But let me make sure that I got it correct.
>
> At all volumes of e-v.dat, NO imaginary bands are expected.
> Is this correct?
>
> Thanks,
> Ravi
>
> On Tue, 2012-04-24 at 09:47 +0900, Atsushi Togo wrote:
>> Hi,
>>
>> The Helmholtz free energy implemented in phonopy is that defined for
>> harmonic (or quasi-harmonic) frequencies. So if there are imaginary
>> modes, it is not well treated. Therefore phonopy-qha gives wrong
>> result. This problem may be overcome considering anharmonicity
>> explicitly, but this is beyond the feature of phonopy.
>>
>> Togo
>>
>> On Mon, Apr 23, 2012 at 8:06 PM, Dr. Ravi Chinnappan <ra...@ig...> wrote:
>> > Dear phonopy users,
>> >
>> > I am trying use to VASP-DFPT phonopy interface.
>> >
>> > The syntax:
>> >
>> > phonopy-qha e-v.dat thermal_properties-{1..10}.yaml
>> >
>> > It is stated in the manual that the list of "thermal_properties.yaml"
>> > files corresponds to the respective volumes of e-v.dat file.
>> >
>> > The phonon spectrum corresponding to non-equilibrium volumes show
>> > imaginary bands (which was not there for equilibrium volume).
>> >
>> > Whether the calculation is an error?  If so, how to get around this
>> > error?
>> >
>> > Thanks,
>> > Ravi
>> >
>> > --
>> > Dr. Ravi Chinnappan <ra...@ig...>
>> > Indira Gandhi Centre for Atomic Research
>> >
>> >
>> > ------------------------------------------------------------------------------
>> > For Developers, A Lot Can Happen In A Second.
>> > Boundary is the first to Know...and Tell You.
>> > Monitor Your Applications in Ultra-Fine Resolution. Try it FREE!
>> > http://p.sf.net/sfu/Boundary-d2dvs2
>> > _______________________________________________
>> > Phonopy-users mailing list
>> > Pho...@li...
>> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>>
>>
>
> --
>
>



-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...