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 <ignacioliza...@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 (<yuvam...@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, <ignacioliza...@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 (<yuvam...@gmail.com>) >>> escribió: >>> >>>> Can someone please take a look at this? >>>> >>>> I'll be highly glad. >>>> >>>> Regards >>>> Yuvam Bhateja >>>> >>>> ---------- Forwarded message --------- >>>> From: Yuvam Bhateja <yuvam...@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@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 >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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