[QE-users] Dielectric tensor

[Stefano Baroni]

How about a good ol’ plot of the energy bands? SB

> On 10 Aug 2018, at 16:44, Chandler Bennett <mcbennet at ncsu.edu> wrote:
> 
> Possibly it is being predicted as metallic, yes. What is the best/fastest strategy to confirm this in QE? 
> 
> On Fri, Aug 10, 2018 at 10:41 AM Stefano Baroni <baroni at sissa.it <mailto:baroni at sissa.it>> wrote:
> Most likely because they are exceedingly large. are you sure that your system is an insulator? (both in Nature and in DFT!) — Stefano
> 
>> On 10 Aug 2018, at 15:58, Chandler Bennett <mcbennet at ncsu.edu <mailto:mcbennet at ncsu.edu>> wrote:
>> 
>> I am attempting to run ph.x on a converged scf calculation (geometry taken from a converged vc-relax run).
>> 
>> However, for the dielectric tensor, I see the following
>> 
>> ************************          1.615397406741         -0.000000000000
>>           1.211548055056************************         -0.000000000139
>>           0.000000000121          0.000000000209        291.291652303297
>> 
>> Can someone help me understand why some of the matrix elements are not being printed correctly?
>> 
>> 
>> -- 
>> 
>> Chandler Bennett
>> NCSU Department of Physics
>> Partners III Building, Rm 133
>> Phone: (919) 291-6597
>> mcbennet at ncsu.edu <mailto:mcbennet at ncsu.edu>
>> 
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> — 
> Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me <http://stefano.baroni.me/>, stefanobaroni (Skype) 
> 
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> 
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> -- 
> 
> Chandler Bennett
> NCSU Department of Physics
> Partners III Building, Rm 133
> Phone: (919) 291-6597
> mcbennet at ncsu.edu <mailto:mcbennet at ncsu.edu>
> 
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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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