Hello Pascal,
Don't forget the polarization quantum : the jump at
z=0.5 looks like coming from a quantum of polarization and can be
removed (I mean by adding 1 to your numbers for z > 0.5). In principle,
variation of P should remain small between points on your path.
Why
don't you have the
transformation recently proposed by Lin Lin and implemented in the
latest QE version) let us know
>>> Best,
>>> stefano
>>> (sent from my
phone)
>>>
>>> On 09 Sep 2016, at 09:30, Daniel Stoeffler
<daniel.stoeff...@ipcms.unistra.fr> wrote:
>>
Hello Paolo,
Thank you for your answer.
Up to now, I used the
FLEUR, Abinit and the VASP codes and I am doing some tests to see if it
would be interesting (or not) for my studies to use also QE.
I found
the computation "surprisingly" huge because when I compare to the VASP
code with the
atest QE version) let us know
> Best,
> stefano
> (sent from my phone)
>
> On 09 Sep 2016, at 09:30, Daniel Stoeffler
<daniel.stoeff...@ipcms.unistra.fr> wrote:
>
>> Hello,
>>
>> As a new
QE user, I do some tests with the HSE Functional for BCC ferromagneti
Hello,
As a new QE user, I do some tests with the HSE Functional
for BCC ferromagnetic Fe with a cell containing 2 atoms (because a want
to go to CoFe after that).
My input file is :
title='Fe
CC HSE',
calculation = 'scf',
prefix = 'Fe_CC_HSE',
pseudo_dir='./',
verbosity = 'high'
