It is NOT a divisor ! (does not make sense here). Depending on the
method the 4th value is not used or is eg. a friction term for damped
newton dynamics.
On 08/04/2017 02:26 AM, Gavin Abo wrote:
Currently too lazy to check, are the data values x y z div (where div is
the divisor)?
So (x y z)/
So, it does not effect the results if one uses all zeros in respective row
or zero at first three places (x, y, z) and 1.0 at the last place. Correct?
On Fri, Aug 4, 2017 at 12:52 PM, Peter Blaha
wrote:
> It is NOT a divisor ! (does not make sense here). Depending on the method
> the 4th value
thank you very much Prof. Blaha and Pavel,
Prof. Blaha: Yes, in the paper author reported the sharp peal for lowest
exciton transition using BSE theory.
Prof. Pavel:
I do not have any experience about BSE calculations so for now I want to
bindup the project with DFT only.
I have finished the ca
Dear WIEN2k developers and users,
I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV
and a zigzag antiferromagnetic order in its ground state, and I have some
questions as follow:
1. To assign the zigzag antiferromagnetic order, what I did is that I first
made a cif file tha
Dear WIEN2k developers and users,
I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV
and a zigzag antiferromagnetic order in its ground state, and I have some
questions as follow:
1. To assign the zigzag antiferromagnetic order, what I did is that I first
made a cif file tha
Dear Wien2k users and developers,
I am using wienncm to do some non-collinear magnetic calculations. I have
compiled both wien2k 17.1 and wienncm successfully, and I am able to run
wien2k
in both serial and parallel mode. But the noncollinear calculations always
crush at the lapw1 level for wienn
Ok, thanks. I know see in the WIEN2k usersguide [1] for the NEWT method
that the friction parameter ETA should effect the speed of movement when
the atom is moving by the non-zero steps sizes Delta(1), Delta(2),
and/or Delta(3) of the input values:
Delta(1) Delta(2) Delta(3) ETA
[1] http://s
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