index" in the case.struct. Certainly band
structures produced with this symmetry present in the case.struct do not
exhibit such symmetry.
Forwarded Message
Subject: Re: [Wien] Three questions
Date: Wed, 19 Sep 2018 19:31:29 +0200
From: Peter Bl
Am 19.09.2018 um 15:24 schrieb Laurence Marks:
As an addendum, the only cases I know of when PRATT is relevant are:
1. With mBJ at the start (although I wonder about this)
With the latest mixer versions it is usually NOT recommended to use
PRATT with mBJ. Te mixer is now clever enough
As an addendum, the only cases I know of when PRATT is relevant are:
1. With mBJ at the start (although I wonder about this)
2. With really badly posed problems, although it may not be safe and
even then should only be used for a few iterations
3. In some cases "echo 0.025 > .pratt"
Dear Prof. Blaha,
Thank you for a rapid and detailed answer. This helps a lot!
Best regards,
Lukasz
On 9/10/2018 11:49 AM, Peter Blaha wrote:
1. CHARGE CONVERGENCE: I know this has been discussed before, but it
seems it didn't change in Wien2k_18. Here is a typical example of the
charge
1. CHARGE CONVERGENCE: I know this has been discussed before, but it
seems it didn't change in Wien2k_18. Here is a typical example of the
charge convergence history of the last few iterations of FM+SOC
(ferromagnetic + spin orbit coupling) calculation:
:ENERGY convergence: 0 0.0001
Dear All,
Sorry for a longer email, but couple of things have accumulated. I have
three questions, one on charge convergence, another one on setting the
limits in case.inso and case.in1c to avoid large vector files, and a
last one on some expert advice on how to converge FM+SOC calculations
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