Dear Prof. Blaha,
Thank you for your response. It clarifies our doubts.
with regards,
On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha
<[email protected]>wrote:
> It means that the calculated value for the lattice parameters is (more or
> less) wrong.
>
> As you have told sometimes "the error could be very large (giving you
>> meaningless results)"
>>
>> Does it mean that we may run into a local minima instead of global
>> minima...if the "error" is large?
>>
>> looking forward to your response.
>>
>> with regards,
>>
>>
>> On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha
>> <[email protected]
>> <mailto:pblaha@theochem.**tuwien.ac.at<[email protected]>>>
>> wrote:
>>
>> You CAN DO AND probably SHOULD ALWAYS DO a simultaneously
>> optimization of external (lattice parameters) and internal (atomic
>> positions) degrees of freedom with wien2k.
>> Just use MSR1a in the run_lapw step in volume optimization or
>> replace run_lapw by min_lapw in any script.
>>
>> The "error" could be small (or almost zero), or could be very large
>> (giving you meaningless results). This depends on your specific case.
>>
>>
>>
>> On 09/23/2013 06:27 AM, shamik chakrabarti wrote:
>>
>> Sir,
>>
>> I have a basic question regarding the method of structure
>> optimization in wien2k.
>>
>> If we optimize it in two successive steps (i) first optimize
>> volume and
>> lattice parameters and then (ii) for structure having optimized
>> volume
>> and lattice parameters further optimization of structural
>> coordinates......
>>
>> how much different (or how much erroneous !!) will be the final
>> optimize
>> structure in comparison to that obtained by simultaneous
>> variation of
>> lattice parameters and structural coordinates as can be done in
>> PAW code
>> VASP.
>>
>> Any response in this regards will be very helpful for us. Thanks
>> in advance.
>>
>> with regards,
>>
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
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>>
>> --
>>
>> P.Blaha
>> ------------------------------**__----------------------------**
>> --__--------------
>>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: [email protected]
>> <mailto:[email protected].**ac.at <[email protected]>>
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>>
>>
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
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>> Wien mailing list
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>>
> --
>
> P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: [email protected] WWW: http://info.tuwien.ac.at/**
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--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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