[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 10, Issue 2

[agbaoye at physics.unaab.edu.ng]

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> Today's Topics:
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>    1. Re: How to set temperature for band structure calculation
>       (Andrea Dal Corso)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 06 May 2016 12:16:29 +0200
> From: Andrea Dal Corso <dalcorso at sissa.it>
> Subject: Re: [Thermo_pw-forum] How to set temperature for band
> 	structure calculation
> To: thermo_pw-forum at qeforge.qe-forge.org
> Message-ID: <1462529789.3069.21.camel at ulisse.cm.sissa.it>
> Content-Type: text/plain; charset="UTF-8"
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> On Thu, 2016-05-05 at 21:46 +0200, agbaoye at physics.unaab.edu.ng wrote:
>> Good day Sir
>> I intend calculating band structure at specified temperature on
>> thermo_pw,
>> having looked at the Doc file, i could not find the temperature variable
>> for band calculation, except the tmin and tmax.
>>
>> Sir, is there a possibility of calculating band structure at a specific
>> temperature using thermo_pw, i will appreciate if you can guide me on
>> how
>> to do this
>>
>> Thank you very much Sir
>
> Dear Agbaoye Ridwan Olamide,
>
> You can calculate the band structure at the geometry that corresponds to
> a given temperature that you can calculate by using thermo_pw. The
> effect of thermal expansion on the band structure can be seen with this
> approach.
> However the temperature dependence of the band structure has often
> important contributions from electron-phonon interactions. These effects
> are not included in thermo_pw and you should use other packages for this
> purpose.
>
> HTH,
>
> Andrea
>
>
>>
>> Agbaoye Ridwan Olamide
>> Federal University of Agriculture, Abeokuta
>>
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> End of Thermo_pw-forum Digest, Vol 10, Issue 2
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>
Thank you very much for your response

I tried optimizing the geometry at a particular temperature using tmin=100
within the what='mur_lc' thermo control to determine the minimum volume at
100K but the optimized volume seems to be the same with when tmin=10, i
guess i have not understood the concept of doing geometry at a particular
temperature.

Please help me verify 1. The variable required to specify temperature on
thermo
2. i tried using the thermo control what='mur_lc_t' but i realized that it
calculates a lot of properties which i may not need, all i need for now is
the optimized geometry at a particular temperature.

Thank you very much in anticipation for your response

Agbaoye Ridwan Olamide
Federal University of Agriculture, Abeokuta