[gpaw-users] Funny electronic band structure

[Marcin Dulak]

On 02/03/2015 08:19 AM, Jussi Enkovaara wrote:
> Hi Dario,
> could you be a bit more specific what's wrong with the band stucture 
> (preferrably with a picture of correct / incorrect one), e.g are some 
> bands fine but others not?
>
> In principle, your script below looks fine, but could you also provide 
> the full scripts for SCF and band structure calculations?
yes, in case of problems like this we need a full script in order to add 
it to the repository of our test cases.

Best regards,

Marcin
>
> Best regards,
> Jussi Enkovaara
>
> On 2015-02-03 00:38, Darío Fdez-Pello Lois wrote:
>> Dear all,
>>
>> My question is related to the calculation of the electronic band 
>> structure
>> of molybdenum, which I was successfully able to reproduce both using 
>> a full
>> potential code (ELK) and a plane wave one (Quantum Espesso). 
>> Unfortunately,
>> the same doesn't happen when I use GPAW (with PW mode) resulting a quite
>> different structure.
>> Here are the relevant (I guess) lines, of course the obligatory 
>> parameter's
>> convergence were peviouslly done:
>>
>> [ ... ]
>> mo=BodyCenteredCubic(size(N,N,N),symbol='Mo',latticeconstant=a)
>> mo.calc = GPAW(mode=PW(ecut),
>>        xc='PBE',
>>        kpts={'size'(k,k,k),'gamma': True},
>>        setups={'Mo': '6'},
>>        occupations=MethfesselPaxton(0.01),
>>        mixer=Mixer(0.1, 1, 100),
>>        txt='bulk.txt')
>> [ ... ]
>>
>> thereafter I run the band structure script similar to the one given 
>> in the
>> tutorial (with obvious changes: bcc instead of fcc, etc.)
>>
>> I am very confused at this point and I hope some of you would kindly 
>> give
>> me some insight.
>>
>> Best,
>>
>>    Darío.
>>
>>
>>
>>
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>
>
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