Dear all,
I found something rather curious and I was wondering if this is systematic
or a glitch. When working with hybrids (HSE06) PAW pseudos work much better
than NC despite everything else (equilibrium structure, bands, phonons)
being virtually identical. Is there a reason for PAW showing
Hello
checked my sent folder, the message is there. I rewrite it in any case
your input file has
startingpot='atom'.
This is usually wrong. An nscf calculation need to read the charge
density from a previous calculation.
In nscf case thus startingpot may be left unspecified or,
Hi,
There is no message in your reply. Please have a look.
Thanks
--
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*W.B. 721302*
*mob:- 9038537914*
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thank you.
how ever, what do i set for occupation?
From: "Stefano Baroni"
To: "Quantum Espresso users Forum"
Sent: Sunday, September 16, 2018 4:40:16 PM
Subject: Re: [QE-users] electric field
that’s because macroscopic polarization is a property of insulators ... SB
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Stefano
that’s because macroscopic polarization is a property of insulators ... SB
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Stefano Baroni, Trieste -- http://stefano.baroni.me
> On 16 Sep 2018, at 10:42, Sabike Ghasemi wrote:
>
> thank you for reply,
> but when ocupation = smearing then i face wiht an error:
> Berry Phase/electric
thank you for reply,
but when ocupation = smearing then i face wiht an error:
Berry Phase/electric fields only for insulators!
From: "Stefano Baroni"
To: "Quantum Espresso users Forum"
Sent: Saturday, September 15, 2018 12:10:26 PM
Subject: Re: [QE-users] electric field
Not sure, but
thank you for reply,
but when ocupation = smearing then i face wiht an error:
Berry Phase/electric fields only for insulators!
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