[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation

[Yuvam Bhateja]

Thank you very much for your help.

I will learn a little more and will try your suggestion.
Implementing a dipole correction is a little complex and yes I agree with
you that if experts here could help everyone new here regarding this.

I was trying to find the electric potential plot as described in
the tutorial but I am getting an error with pp.x calculation :

Error in routine postproc (5010): reading inputpp namelist

I can't get past this error. It usually gets solved by using dos2unix but
it doesn't this time.

Can you please give me some advice on this?

I will be very grateful.

Regards
Yuvam Bhateja

On Sun, Aug 30, 2020 at 8:36 PM ignacio lizana <ignaciolizana1 at gmail.com>
wrote:

> Dipole moment correction is needed when you have a periodic system,
> because periodicity can create an artificial electrostatic potential. If
> you have your sistem at the bottom of a supercell (periodic system) and the
> vacuum space is ubicated at only one side of your system, the periodicity
> creates vacuum space on both sides. With respect to emax, eopreg and edir
> parameters, the most easy way to set these, is positionate your system at
> the middle of the supercell and set emax:0.95, eopreg: 0.05 and edir:3
> (z-axis), according to the tutorial provided before.
> In order to know if it is necessary to correct the dipole moment. you
> should run SCF calculations on both systems with dipole moment correction
> and without this, having in mind advice in the tutorial.
>
> It would be great If someone in this forum has more information related to
> this.
>
>
>
> El dom., 30 ago. 2020 a las 5:15, Yuvam Bhateja (<yuvamb16 at gmail.com>)
> escribió:
>
>> Thank you sir for the help.
>>
>> I actually watched this tutorial.
>> It was very helpful.
>>
>> I have a doubt like, in tutorial, he is using a slab which has vacuum on
>> both sides.
>>
>> In my case, it has only one side. Do I still need a dipole correction is
>> my potential surface isn't flat in vacuum?
>>
>> And if so, what should be the variables emaxpos, etc.?
>>
>> From where should I start increasing my external electric field?
>>
>> In tutorial he started inside the bottom vacuum towards the top vacuum.
>>
>> Hope your advice will help me understand better and solve my problem.
>>
>> Regards
>> Yuvam Bhateja
>>
>> On Sat, 29 Aug 2020, 10:58 pm ignacio lizana, <ignaciolizana1 at gmail.com>
>> wrote:
>>
>>> Hi Yuvan Bhateja:
>>>
>>> I am a new QE user too, but this tutorial video helped me with a similar
>>> problem (Dipole moment correction in a supercell). Links are attached:
>>>
>>> Part 1: https://www.youtube.com/watch?v=QzmX5P_lNXY
>>> Part 2: https://www.youtube.com/watch?v=ES4kAK4jLfQ
>>>
>>> I hope this helps you.
>>>
>>> Regards
>>>
>>> El sáb., 29 ago. 2020 a las 11:02, Yuvam Bhateja (<yuvamb16 at gmail.com>)
>>> escribió:
>>>
>>>> Can someone please take a look at this?
>>>>
>>>> I'll be highly glad.
>>>>
>>>> Regards
>>>> Yuvam Bhateja
>>>>
>>>> ---------- Forwarded message ---------
>>>> From: Yuvam Bhateja <yuvamb16 at gmail.com>
>>>> Date: Fri, 28 Aug 2020, 1:04 pm
>>>> Subject: [QE-user] Need of a dipole correction for a surface calculation
>>>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>>>>
>>>>
>>>> Hello everyone,
>>>>
>>>> I am new in the DFT and QE community and still learning.
>>>> I want to know if I need a dipole correction for my heterostructure.
>>>>
>>>> I have a graphene sheet layered over my Cr2O3 unit cell with 10A of
>>>> vacuum on top.
>>>> I am aware that usually dipole correction is needed for slab
>>>> calculation where there should be vacuum on both sides of the slab and if
>>>> the potential isn't flat.
>>>>
>>>> But my system has vacuum only on one side and the bottom layer is fixed
>>>> to replicate bulk structure.
>>>> Can I use dipole correction in my system? and what should be the value
>>>> for parameters like emaxpos, edir and eopreg?
>>>>
>>>> I am attaching my input file.
>>>>
>>>> Please can someone help me over this?
>>>>
>>>> Regards
>>>> Yuvam Bhateja
>>>> Bachelor of Technology
>>>> E&Tc
>>>> IIEST Shibpur
>>>> India
>>>>
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>>>
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>>
>> _______________________________________________
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>
> _______________________________________________
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