<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:12px"><div dir="ltr"><span>Dear all,</span></div><div dir="ltr"><span>I am interested in a hands on training for the quantum espresso software in INDIA. I am based in New Delhi. Please help. Thanks.</span></div><div dir="ltr"><span>poonam tandon</span></div><br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 12px;" id="yui_3_16_0_1_1430208969654_20898"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_1_1430208969654_20897"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org><br> <b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, 27 April 2015 3:30 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Pw_forum Digest, Vol 93, Issue 27<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_1_1430208969654_20896"><br>Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" id="yui_3_16_0_1_1430208969654_20899">http://pwscf.org/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="mailto:pw_forum-request@pwscf.org" id="yui_3_16_0_1_1430208969654_20900">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. Sakthi (sakthivel durai)<br> 2. Fwd: Doubt about dipole correction in ZnO (Bipul Rakshit)<br> 3. Re: Doubt about dipole correction in ZnO (Giovanni Cantele)<br> 4. Re: Sakthi (Giuseppe Mattioli)<br> 5. Re: Doubt about dipole correction in ZnO (Bipul Rakshit)<br> 6. Re: Sakthi (Giovanni Cantele)<br> 7. Re: Doubt about dipole correction in ZnO (Giovanni Cantele)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Mon, 27 Apr 2015 10:48:05 +0530<br>From: sakthivel durai <<a ymailto="mailto:sakthiveldurai121@gmail.com" href="mailto:sakthiveldurai121@gmail.com">sakthiveldurai121@gmail.com</a>><br>Subject: [Pw_forum] Sakthi<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <<a ymailto="mailto:CAAYTDZxtcegrWe8hCQVMFA3iZ1U_eK6yOSp4hXdpE9W6RguHbQ@mail.gmail.com" href="mailto:CAAYTDZxtcegrWe8hCQVMFA3iZ1U_eK6yOSp4hXdpE9W6RguHbQ@mail.gmail.com">CAAYTDZxtcegrWe8hCQVMFA3iZ1U_eK6yOSp4hXdpE9W6RguHbQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br> Dear all,<br> how to calculate spin up and spin down DOS digram in my material<br>system is Ni2MnGa heusler alloy..<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/18197051/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/18197051/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 2<br>Date: Mon, 27 Apr 2015 10:54:23 +0530<br>From: Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>><br>Subject: [Pw_forum] Fwd: Doubt about dipole correction in ZnO<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CACDjLx4kTMHau=<a ymailto="mailto:ShaGFBbxVg0L4D5jK7-FSgLUejkViDBKHcFw@mail.gmail.com" href="mailto:ShaGFBbxVg0L4D5jK7-FSgLUejkViDBKHcFw@mail.gmail.com">ShaGFBbxVg0L4D5jK7-FSgLUejkViDBKHcFw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear PWscf Users,<br>I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au<br>layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail<br>I am sending pdf in which I ploted the potential vs Layers for 8 double<br>layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But<br>for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got<br>it which is expected.<br>So is there any criteria that we have to choose some minimum Double Layer<br>of ZnO to get the correct result. Or I am doing some mistake in calculation<br>for 8 DL of ZnO because of which I am not getting the constant potential in<br>vacuum. With this mail I am also sending my input file for dipole<br>correction.<br>I am using experimental lattice constant and At first i relax the<br>calculation till forces reaches to 0.001 Ry/au.<br>I am using GGA+U.<br>So if possible can you please tell me the reason for this.<br>regards<br><br><br>-- <br>Dr. Bipul Rakshit<br>Research Associate,<br>Institute of Physics (IOP),<br>Bhubaneswar- 751 005<br>Orissa<br>India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Dipole-ZnO.pdf<br>Type: application/pdf<br>Size: 21141 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.pdf" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.pdf </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: scf-dipole.in<br>Type: application/octet-stream<br>Size: 3796 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/cc6d0274/attachment-0001.obj </a><br><br>------------------------------<br><br>Message: 3<br>Date: Mon, 27 Apr 2015 10:02:47 +0200<br>From: Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:F210B113-CF65-47D6-B8A1-08E26AAA6CFD@spin.cnr.it" href="mailto:F210B113-CF65-47D6-B8A1-08E26AAA6CFD@spin.cnr.it">F210B113-CF65-47D6-B8A1-08E26AAA6CFD@spin.cnr.it</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br>Dear Bipul,<br><br>it seems to me that you attached the input for the 12 ZnO double layer run, that is the one that works! Could you please send the one for 8 DL?<br><br>Giovanni<br><br><br>> On 27 Apr 2015, at 07:24, Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>> wrote:<br>> <br>> <br>> Dear PWscf Users,<br>> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail I am sending pdf in which I ploted the potential vs Layers for 8 double layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got it which is expected.<br>> So is there any criteria that we have to choose some minimum Double Layer of ZnO to get the correct result. Or I am doing some mistake in calculation for 8 DL of ZnO because of which I am not getting the constant potential in vacuum. With this mail I am also sending my input file for dipole correction.<br>> I am using experimental lattice constant and At first i relax the calculation till forces reaches to 0.001 Ry/au.<br>> I am using GGA+U.<br>> So if possible can you please tell me the reason for this.<br>> regards<br>> <br>> <br>> -- <br>> Dr. Bipul Rakshit<br>> Research Associate,<br>> Institute of Physics (IOP),<br>> Bhubaneswar- 751 005<br>> Orissa <br>> India<br>> <Dipole-ZnO.pdf><scf-dipole.in>_______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/2ca80d38/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/2ca80d38/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 4<br>Date: Mon, 27 Apr 2015 10:08:13 +0200<br>From: Giuseppe Mattioli <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>Subject: Re: [Pw_forum] Sakthi<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:3036373.j72bJeQ6Ff@amore2" href="mailto:3036373.j72bJeQ6Ff@amore2">3036373.j72bJeQ6Ff@amore2</a>><br>Content-Type: text/plain; charset="ISO-8859-1"<br><br><br>With dos.x, of course... Read *all* the manuals and examples please.<br>HTH<br>Giuseppe<br><br>On Monday, April 27, 2015 10:48:05 AM sakthivel durai wrote:<br>> Dear all,<br>> how to calculate spin up and spin down DOS digram in my material<br>> system is Ni2MnGa heusler alloy..<br><br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ?gaux en droits. Les distinctions sociales<br>ne peuvent ?tre fond?es que sur l'utilit? commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libert?,<br>la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM), Italy <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br> <a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br> ResearcherID: F-6308-2012<br><br><br><br>------------------------------<br><br>Message: 5<br>Date: Mon, 27 Apr 2015 13:43:37 +0530<br>From: Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>><br>Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CACDjLx5jp3z+<a ymailto="mailto:qXgp6qA5XYzZutzxKyUGdgtDwN6Pt9yfT1AN6A@mail.gmail.com" href="mailto:qXgp6qA5XYzZutzxKyUGdgtDwN6Pt9yfT1AN6A@mail.gmail.com">qXgp6qA5XYzZutzxKyUGdgtDwN6Pt9yfT1AN6A@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear Giovanni,<br>Here is the input file for the 8DL ZnO<br><br>On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele <<br><a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br><br>> Dear Bipul,<br>><br>> it seems to me that you attached the input for the 12 ZnO double layer<br>> run, that is the one that works! Could you please send the one for 8 DL?<br>><br>> Giovanni<br>><br>><br>> On 27 Apr 2015, at 07:24, Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>> wrote:<br>><br>><br>> Dear PWscf Users,<br>> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au<br>> layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail<br>> I am sending pdf in which I ploted the potential vs Layers for 8 double<br>> layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But<br>> for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got<br>> it which is expected.<br>> So is there any criteria that we have to choose some minimum Double Layer<br>> of ZnO to get the correct result. Or I am doing some mistake in calculation<br>> for 8 DL of ZnO because of which I am not getting the constant potential in<br>> vacuum. With this mail I am also sending my input file for dipole<br>> correction.<br>> I am using experimental lattice constant and At first i relax the<br>> calculation till forces reaches to 0.001 Ry/au.<br>> I am using GGA+U.<br>> So if possible can you please tell me the reason for this.<br>> regards<br>><br>><br>> --<br>> Dr. Bipul Rakshit<br>> Research Associate,<br>> Institute of Physics (IOP),<br>> Bhubaneswar- 751 005<br>> Orissa<br>> India<br>> <Dipole-ZnO.pdf><scf-dipole.in><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>><br>> --<br>><br>> Giovanni Cantele, PhD<br>> CNR-SPIN<br>> c/o Dipartimento di Fisica<br>> Universita' di Napoli "Federico II"<br>> Complesso Universitario M. S. Angelo - Ed. 6<br>> Via Cintia, I-80126, Napoli, Italy<br>> e-mail: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>> Phone: +39 081 676910<br>> Skype contact: giocan74<br>><br>> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>> Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br><br><br><br>-- <br>Dr. Bipul Rakshit<br>Research Associate,<br>Institute of Physics (IOP),<br>Bhubaneswar- 751 005<br>Orissa<br>India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/99248439/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/99248439/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: scf-dipole.in<br>Type: application/octet-stream<br>Size: 3358 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/99248439/attachment-0001.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/99248439/attachment-0001.obj </a><br><br>------------------------------<br><br>Message: 6<br>Date: Mon, 27 Apr 2015 10:38:34 +0200<br>From: Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>Subject: Re: [Pw_forum] Sakthi<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:73F60508-9EEC-444A-A87E-F2263EAE16FA@spin.cnr.it" href="mailto:73F60508-9EEC-444A-A87E-F2263EAE16FA@spin.cnr.it">73F60508-9EEC-444A-A87E-F2263EAE16FA@spin.cnr.it</a>><br>Content-Type: text/plain; charset=us-ascii<br><br><br>> On 27 Apr 2015, at 07:18, sakthivel durai <<a ymailto="mailto:sakthiveldurai121@gmail.com" href="mailto:sakthiveldurai121@gmail.com">sakthiveldurai121@gmail.com</a>> wrote:<br>> <br>> Dear all,<br>> how to calculate spin up and spin down DOS digram in my material system is Ni2MnGa heusler alloy..<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br><br><br>start having a look to PP/examples/example02 to see how to calculate the spin-resolved DOS of a magnetic material.<br><br>Giovanni<br><br>-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br><br><br><br><br><br>------------------------------<br><br>Message: 7<br>Date: Mon, 27 Apr 2015 11:24:31 +0200<br>From: Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:7967BB33-B3DB-447D-BC9E-83DE4C480180@spin.cnr.it" href="mailto:7967BB33-B3DB-447D-BC9E-83DE4C480180@spin.cnr.it">7967BB33-B3DB-447D-BC9E-83DE4C480180@spin.cnr.it</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br>the emaxpos corresponds to the position of the maximum of the saw-like potential, so basically the position where the potential discontinuity occurs<br>(see in your plot for the 12 DL system, the discontinuity around ~ 52 A).<br><br>Now, if you do carefully see the last input you sent (for 8 DL), such a discontinuity occurs at ~ 0.8081 * 16.035 * 6.141 * 0.529177 A ~ 42.1 A. From the plot such a position<br>corresponds to the metallic Au layer, so your setting is wrong. The way in which you could figure out that there is something wrong (and not that there is a minimum ZnO width for obtaining the correct result) is that you cannot see any discontinuity in the potential plot (black line), even though you set it up in the input.<br><br><br>The cell size is 16.035 * 6.141 * 0.529177 A ~ 51.1 A, atoms go from ~ 14 to ~ 45 A, for a total width 45-14 A = 31 A. Being the vacuum space ~ 20 A, you can put the discontinuity at about z = 4 A (see 10 A far a way from the two closest Au and ZnO layers) => emaxpos = 4 / 51.1 ~ 0.08, if I did non mistakes.<br><br>Please check if this setting solve you problem.<br><br><br>Giovanni<br><br><br>> On 27 Apr 2015, at 10:13, Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>> wrote:<br>> <br>> Dear Giovanni,<br>> Here is the input file for the 8DL ZnO<br>> <br>> On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a> <mailto:<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>>> wrote:<br>> Dear Bipul,<br>> <br>> it seems to me that you attached the input for the 12 ZnO double layer run, that is the one that works! Could you please send the one for 8 DL?<br>> <br>> Giovanni<br>> <br>> <br>>> On 27 Apr 2015, at 07:24, Bipul Rakshit <<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a> <mailto:<a ymailto="mailto:bipulrr@gmail.com" href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>>> wrote:<br>>> <br>>> <br>>> Dear PWscf Users,<br>>> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail I am sending pdf in which I ploted the potential vs Layers for 8 double layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got it which is expected.<br>>> So is there any criteria that we have to choose some minimum Double Layer of ZnO to get the correct result. Or I am doing some mistake in calculation for 8 DL of ZnO because of which I am not getting the constant potential in vacuum. With this mail I am also sending my input file for dipole correction.<br>>> I am using experimental lattice constant and At first i relax the calculation till forces reaches to 0.001 Ry/au.<br>>> I am using GGA+U.<br>>> So if possible can you please tell me the reason for this.<br>>> regards<br>>> <br>>> <br>>> -- <br>>> Dr. Bipul Rakshit<br>>> Research Associate,<br>>> Institute of Physics (IOP),<br>>> Bhubaneswar- 751 005<br>>> Orissa <br>>> India<br>>> <Dipole-ZnO.pdf><scf-dipole.in <<a href="http://scf-dipole.in/" target="_blank">http://scf-dipole.in/</a>>>_______________________________________________<br>>> Pw_forum mailing list<br>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum </a><<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a>><br>> -- <br>> <br>> Giovanni Cantele, PhD<br>> CNR-SPIN<br>> c/o Dipartimento di Fisica<br>> Universita' di Napoli "Federico II"<br>> Complesso Universitario M. S. Angelo - Ed. 6<br>> Via Cintia, I-80126, Napoli, Italy<br>> e-mail: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a> <mailto:<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>> Phone: +39 081 676910<br>> Skype contact: giocan74<br>> <br>> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009 </a><<a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a>><br>> Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele </a><<a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a>><br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum </a><<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a>><br>> <br>> <br>> <br>> -- <br>> Dr. Bipul Rakshit<br>> Research Associate,<br>> Institute of Physics (IOP),<br>> Bhubaneswar- 751 005<br>> Orissa <br>> India<br>> <scf-dipole.in>_______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150427/15048c0e/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150427/15048c0e/attachment-0001.html </a><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>End of Pw_forum Digest, Vol 93, Issue 27<br>****************************************<br><br><br></div> </div> </div> </div></body></html>