Hi Nicki, Thanks for your input!
Regards, Xufeng On Sun, Feb 19, 2017 at 6:00 AM, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: carrier lifetime, diffusion length, mobility (HASSAN > AHMOUM) (Abdullah N. Albarakati) > 2. Re: carrier lifetime, diffusion length, mobility (HASSAN > AHMOUM) (Nicola Marzari) > 3. Re: Silicon DOS issue - Pw_forum Digest, Vol 115, Issue 18 > (nicvok) > 4. Units in Vc-relax (Manu Hegde) > 5. Re: Units in Vc-relax (stefano de gironcoli) > 6. Re: Units in Vc-relax (Manu Hegde) > 7. upcoming workshops, summer schools and how to find them? > (Christoph Wolf (??????)) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 18 Feb 2017 12:22:11 +0000 > From: "Abdullah N. Albarakati" <[email protected]> > Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility > (HASSAN AHMOUM) > To: PWSCF Forum <[email protected]>, "[email protected]" > <[email protected]> > Message-ID: > <[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Eduardo Menendez, > > Thank you very much, > > so far, I follow your recommendation and I will feedback with my finding, > > Best wishes, > ________________________________ > From: [email protected] [[email protected]] on behalf > of Eduardo Menendez [[email protected]] > Sent: Thursday, February 16, 2017 3:40 PM > To: [email protected] > Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility > (HASSAN AHMOUM) > > Dear all, > The mentioned equations are just for for ZnO, and they use some > experimental values of the conductivity. However, the method can be > replicated for other II-VI or III-V compounds. I would not dare to > replicate it for a different class of material. > > Computing directly the carrier lifetime is mainly a matter of > eletron-phonon interactions and electron-defect interaction, and > electron-hole recombination. All of them could be done with the help of > Quantum ESPRESSO, using auxiliary codes, but I do not know any > implementation to do it. > I hope someone hast and cat share it. > > Eduardo Menendez-Proupin > > > ---------- Mensaje reenviado ---------- > From: HASSAN AHMOUM <[email protected]<mailto:[email protected]>> > To: [email protected]<mailto:[email protected]> > Cc: > Date: Wed, 15 Feb 2017 16:10:10 +0100 > Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility > Dear Abdullah > > Yes you can calculate indirectly all this parameter's by using Boltztrap > code. > > Boltztrap give you as output file ( carrier concentration, > conductivity/carrier lifetime) > > so by using this equation [1] you can calculate carrier lifetime > > [1]:K.P.Ong, D.J.Singh, P.Wu, Phys. Rev. B 83 (2011) 115110. > > carrier lifetime=2.53*(10^-5)*(T^-1)*(n^(-1/3)) [1] > > were T:temperatur, n: carrier concentration. > > and if u want calculate mobility use this equation : > > mobility=conductivity/(charge elementaire*carrier concentration) > > i think if you have this parameters you can calculate diffusion length. > > > > > > > ________________________________ > > This email and any files transmitted with it are confidential and intended > solely for the use of the individual or entity to whom they are addressed. > If you have received this email in error please notify Email System > Administrator ([email protected] ) . Please note that any views or > opinions presented in this email are solely those of the author and do not > necessarily represent those of the Umm Al-Qura University. Finally, the > recipient should check this email and any attachments for the presence of > viruses. The Information Technology and Technical Support Center of Umm > Al-Qura University accepts no liability for any damage caused by any virus > transmitted by this email. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170218/ > 799159de/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Sat, 18 Feb 2017 14:13:40 +0100 > From: Nicola Marzari <[email protected]> > Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility > (HASSAN AHMOUM) > To: PWSCF Forum <[email protected]>, "[email protected]" > <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset=windows-1252; format=flowed > > On 18/02/2017 13:22, Abdullah N. Albarakati wrote: > > Dear Eduardo Menendez, > > > > Thank you very much, > > > > so far, I follow your recommendation and I will feedback with my finding, > > > > Best wishes, > > It would be best to start from reading 2016 arxiv review on electron-phonon > interactions et al. by Giustino. > > It is, though, advanced material - but approximated models are > of limited use. > > nicola > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > > > ------------------------------ > > Message: 3 > Date: Sat, 18 Feb 2017 14:28:06 +0100 > From: nicvok <[email protected]> > Subject: Re: [Pw_forum] Silicon DOS issue - Pw_forum Digest, Vol 115, > Issue 18 > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear Xufeng, > > from a first view your results seem reliable. > Indeed you are right that for an isolated, k-isotropic band one would > expect a sqrt(E) behaviour of the DOS near the band bottom (for perfect > sampling and integration :D). I think if you are not to harsh with > yourself, you can see this in your calculations for the first 80meV. > Have in mind that depending on your calculation (LDA/GGA, strained etc..) > a band folds in around 100-150meV above the CBM and changes the > sqrt(E)-behaviour. > Second the ?effective mass? is strictly speaking k-dependent as 1/m > \propto del^2 E_{k} / del k^2 \propto del/del k v_{k}, as you can see in > fig 3 > > https://img2.picload.org/image/rowwrwir/1.png <https://img2.picload.org/ > image/rowwrwir/1.png> > > where v_k is shown 100meV above the CBM. I used only a coarse mesh of > ~4000k, but get similar results as you. Ignoring the oscillations, the > dependence of DOS^2 is almost linear, too. > > So again, it depending on what you want to calculate afterwards, your > results look pretty okay. > > bests, > Nicki > > DTU Denmark, CAMd > > > Am 18.02.2017 um 12:00 schrieb [email protected]: > > > > Message: 3 > > Date: Fri, 17 Feb 2017 21:05:59 -0500 > > From: Xufeng Wang <[email protected] <mailto:[email protected]>> > > Subject: [Pw_forum] Silicon DOS issue > > To: [email protected] <mailto:[email protected]> > > Message-ID: > > <CAH5zo9+vg-7TfvrM2hC+6n_AjtZBU7dXpfHythuiM_BoBAP2hA@ > mail.gmail.com <mailto:CAH5zo9+vg-7TfvrM2hC+6n_AjtZBU7dXpfHythuiM_ > [email protected]>> > > Content-Type: text/plain; charset="utf-8" > > > > Dear community, > > > > I am unable to obtain the square root energy dependency of the bulk > Silicon > > conduction band DOS, despite using a fine k grid (100x100x100). > > > > I expect the DOS near conduction band edge (below the second conduction > > band of silicon) has a square root dependence with energy. I plotted out > > the (DOS)^2 vs energy I obtained here: http://imgur.com/a/Wu07z < > http://imgur.com/a/Wu07z> > > > > As you can see, (DOS)^2 vs. energy is not linear, meaning DOS is not > having > > a square root dependence with energy. Is this an known problem or am I > > doing something wrong? Here is the nscf calculation input deck: > > > > ------- > > > > &control > > > > prefix='silicon', > > > > pseudo_dir='../pseudo/' > > > > outdir = './results', > > > > tstress=.false., > > > > tprnfor=.false., > > > > calculation = 'nscf', > > > > verbosity='high', > > > > / > > > > &system > > > > ibrav= 2, celldm(1) =10.2623466921, nat= 2, ntyp= 1, > > > > ecutwfc = 30.0, ecutrho=300.0, input_dft='PBE', nbnd = 8, > > > > / > > > > &electrons > > > > diagonalization = 'david', > > > > conv_thr = 1d-08, > > > > mixing_mode = 'plain', > > > > mixing_beta = 0.7, > > > > / > > > > ATOMIC_SPECIES > > > > Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF > > > > ATOMIC_POSITIONS > > > > Si 0.00 0.00 0.00 > > > > Si 0.25 0.25 0.25 > > > > K_POINTS automatic > > > > 100 100 100 0 0 0 > > ------- > > > > Thanks! > > > > Xufeng > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170218/ > da4e1f33/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Sat, 18 Feb 2017 10:47:40 -0500 > From: Manu Hegde <[email protected]> > Subject: [Pw_forum] Units in Vc-relax > To: pw_forum <[email protected]> > Message-ID: > <CA+g44Duf4U=u=w2wu7Zm0aHWpYcWSF7P1K+QeJ5tYe7pKBaZxg@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello All, > > I have performed some vc-relax calculations at the end I am getting, > > (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) > > What are the units of above quantities?. Hope I will get some answer. > > Thanks and Regards, > Manu > > (University of Waterloo) > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170218/ > 04e04f01/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Sat, 18 Feb 2017 17:04:13 +0100 > From: stefano de gironcoli <[email protected]> > Subject: Re: [Pw_forum] Units in Vc-relax > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="windows-1252" > > On 18/02/2017 16:47, Manu Hegde wrote: > > Hello All, > > > > I have performed some vc-relax calculations at the end I am getting, > > > > (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) > ryd , ryd/a.u., kbar > > HTH > > stefano > > > > What are the units of above quantities?. Hope I will get some answer. > > > > Thanks and Regards, > > Manu > > > > (University of Waterloo) > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170218/ > 76c8c99d/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Sat, 18 Feb 2017 21:36:40 -0500 > From: Manu Hegde <[email protected]> > Subject: Re: [Pw_forum] Units in Vc-relax > To: PWSCF Forum <[email protected]> > Message-ID: > <CA+g44DvKU-MBF9KrNVZC0ScWV+3_imi+ep60_ymKCEo3gGZ++A@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Thank you! > > On Sat, Feb 18, 2017 at 11:04 AM, stefano de gironcoli <[email protected]> > wrote: > > > On 18/02/2017 16:47, Manu Hegde wrote: > > > > Hello All, > > > > I have performed some vc-relax calculations at the end I am getting, > > > > (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) > > > > ryd , ryd/a.u., kbar > > > > HTH > > > > stefano > > > > > > What are the units of above quantities?. Hope I will get some answer. > > > > Thanks and Regards, > > Manu > > > > (University of Waterloo) > > > > > > _______________________________________________ > > Pw_forum mailing [email protected]://p > wscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170218/ > 40124c94/attachment-0001.html > > ------------------------------ > > Message: 7 > Date: Sun, 19 Feb 2017 07:00:40 +0000 > From: Christoph Wolf(??????) <[email protected]> > Subject: [Pw_forum] upcoming workshops, summer schools and how to find > them? > To: "[email protected]" <[email protected]> > Message-ID: > <PS1PR0401MB1977C6651C06522A9F11DD248E5F0@PS1PR0401MB1977. > apcprd04.prod.outlook.com> > > Content-Type: text/plain; charset="ks_c_5601-1987" > > Dear all! > > I apologize for this slightly off-topic question. I was wondering if > anyone is aware of upcoming workshops or summer schools in the Asian > region? I have seen that the QE homepage lists pasts workshops with links > to the materials but I was unable to find upcoming workshops. My > self-teaching has only brought me so far and I would love to attend one in > the near future! > > Sorry again for the non-technical question and have a great Sunday! > > Chris > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170219/ > 0ed817c5/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 115, Issue 19 > ***************************************** >
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