Re: [QE-users] Dielectric tensor

2018-08-10 Thread Stefano Baroni 
How about a good ol’ plot of the energy bands? SB

> On 10 Aug 2018, at 16:44, Chandler Bennett  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  > 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 > > 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.
>>   1.211548055056 -0.0139
>>   0.0121  0.0209291.291652303297
>> 
>> 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
>> mcben...@ncsu.edu 
>> 
>> ___
>> users mailing list
>> users@lists.quantum-espresso.org 
>> https://lists.quantum-espresso.org/mailman/listinfo/users 
>> 
> — 
> Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me 
> , stefanobaroni (Skype) 
> 
> And aren’t we all tired of those who claim to know the answer to life, death 
> and the creation being so […] sensitive about their knowledge? [Stephen Fry]
> 
> 
> 
> 
> 
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> 
> 
> -- 
> 
> Chandler Bennett
> NCSU Department of Physics
> Partners III Building, Rm 133
> Phone: (919) 291-6597
> mcben...@ncsu.edu 
> 
> ___
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> users@lists.quantum-espresso.org
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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me 
 




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Re: [QE-users] Dielectric tensor

2018-08-10 Thread Chandler Bennett 
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  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  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.
>   1.211548055056 -0.0139
>   0.0121  0.0209291.291652303297
>
> 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
> mcben...@ncsu.edu
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> —
> Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me, stefanobaroni
> (Skype)
>
> And aren’t we all tired of those who claim to know the answer to life,
> death and the creation being so […] sensitive about their knowledge?
> [Stephen Fry]
>
>
>
>
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 

Chandler Bennett
NCSU Department of Physics
Partners III Building, Rm 133
Phone: (919) 291-6597
mcben...@ncsu.edu
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Re: [QE-users] Dielectric tensor

2018-08-10 Thread Stefano Baroni 
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  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.
>   1.211548055056 -0.0139
>   0.0121  0.0209291.291652303297
> 
> 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
> mcben...@ncsu.edu 
> 
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

— 
Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me 
, stefanobaroni (Skype) 

And aren’t we all tired of those who claim to know the answer to life, death 
and the creation being so […] sensitive about their knowledge? [Stephen Fry]





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