<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1435745432966_10107"><span class="" id="yui_3_16_0_1_1435745432966_10223">Dear </span>Paresh,</div><div id="yui_3_16_0_1_1435745432966_10866" dir="ltr"><br></div><div id="yui_3_16_0_1_1435745432966_11270" dir="ltr">Could you try to see the energy evolution of magnetic ordering G and C-type with different smearing value at different k-points mesh? It seems crazy but you may roughly estimate the transition temperature of these two phases based on the electronic temperature. Fermi-Dirac function should be used to reflect the physical meaning of the occupation probability. <br></div><div id="yui_3_16_0_1_1435745432966_11072" dir="ltr"><br></div><div dir="ltr">Please let me know what you get for that test. I really appreciate to your feedback. <br></div><div id="yui_3_16_0_1_1435745432966_10186"> </div><div id="yui_3_16_0_1_1435745432966_10188"><div id="yui_3_16_0_1_1435745432966_10187">Best regards,
<br>-----------------------------------------------
<br>Dinh Loc Duong , Ph.D
<br>Postdoctoral Researcher, Department of Nanoscience
<br>Max Planck Institute for Solid State Research
<br>Heisenbergstrasse 1, D-70569 Stuttgart, Germany
<br>Email: mambom1902@yahoo.com, l.duong@fkf.mpg.de
<br></div></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, July 1, 2015 12:01 PM, "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">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">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">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. Molecular dynamics (fadwa fad)<br> 2. spin-orbit coupling (Shoutao Zhang)<br> 3. Lowdin charge calculation (Princesse Fadwa)<br> 4. Magnetization (fadwa fad)<br> 5. Re: Magnetization (Giovanni Cantele)<br> 6. projwfc.x crashes when natomwfc iz zero (Jure Varlec)<br> 7. problem -while compiling yambo (chaitanya varma)<br> 8. Re: problem -while compiling yambo (Andrea Ferretti)<br> 9. regarding Graphene nano ribbon (Surender Pratap)<br> 10. Re: projwfc.x crashes when natomwfc iz zero (Paolo Giannozzi)<br> 11. Re: projwfc.x crashes when natomwfc iz zero (Jure Varlec)<br> 12. Spin orbit projwfc error (Rajdeep Banerjee)<br> 13. Re: Smearing Problem (Nicola Marzari)<br> 14. Re: problem -while compiling yambo (chaitanya varma)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Tue, 30 Jun 2015 12:06:11 +0100<br>From: fadwa fad <<a ymailto="mailto:fadwa.me18@gmail.com" href="mailto:fadwa.me18@gmail.com">fadwa.me18@gmail.com</a>><br>Subject: [Pw_forum] Molecular dynamics<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <CAMAootd8g8r0QNYTL7xKyUoOR=1Gap2j+<a ymailto="mailto:_j1TEo2J1i_ZPJpXw@mail.gmail.com" href="mailto:_j1TEo2J1i_ZPJpXw@mail.gmail.com">_j1TEo2J1i_ZPJpXw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Hi All,<br>I need to study the stability of crystal using Molecular dynamics, but I<br>don't know How can I do it. Can anybody kindly tell me about Molecular<br>dynamics which I can use for the stability calculation ? Any reply would be<br>highly appreciated.<br><br>Kind regards<br><br>Fadwa<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/40f94025/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/40f94025/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 2<br>Date: Tue, 30 Jun 2015 19:30:12 +0800 (GMT+08:00)<br>From: Shoutao Zhang <<a ymailto="mailto:zst@calypso.cn" href="mailto:zst@calypso.cn">zst@calypso.cn</a>><br>Subject: [Pw_forum] spin-orbit coupling<br>To: pw_forum <<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:AFcAnADoAHC5oD8N168qwqo6.1.1435663812784.Hmail.zst@calypso.cn" href="mailto:AFcAnADoAHC5oD8N168qwqo6.1.1435663812784.Hmail.zst@calypso.cn">AFcAnADoAHC5oD8N168qwqo6.1.1435663812784.Hmail.zst@calypso.cn</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/e74136c8/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/e74136c8/attachment-0001.html </a><br>-------------- next part --------------<br>Dear all,<br>I would like to know how to take into consideration the spin-orbit coupling (SOC) when calculating the superconducting transition temperature by means of the Quantum ESPRESSO package. May you send the relative input files to me ? <br><br> Thanks for your help and I look forward to hearing from you soon.<br><br><br><br><br><br><br>------------------------------<br><br>Message: 3<br>Date: Tue, 30 Jun 2015 12:52:13 +0100<br>From: Princesse Fadwa <<a ymailto="mailto:fadwa.me@live.fr" href="mailto:fadwa.me@live.fr">fadwa.me@live.fr</a>><br>Subject: [Pw_forum] Lowdin charge calculation<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:SNT150-W7EDB658E6F9DC6D07504485A90@phx.gbl" href="mailto:SNT150-W7EDB658E6F9DC6D07504485A90@phx.gbl">SNT150-W7EDB658E6F9DC6D07504485A90@phx.gbl</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Hi All,I need to know the magnetic moment on each atom. I did the Lowdin charge calculation but I didn't understand the meaning of the results. Any reply would be highly appreciated.Kind regards,Fadwa <br> <br> <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/cdee8a9f/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/cdee8a9f/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 4<br>Date: Tue, 30 Jun 2015 13:42:35 +0100<br>From: fadwa fad <<a ymailto="mailto:fadwa.me18@gmail.com" href="mailto:fadwa.me18@gmail.com">fadwa.me18@gmail.com</a>><br>Subject: [Pw_forum] Magnetization<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:CAMAootcMPKn_VHj5r-AA1fGWCje1oHSTcpVMWAzXGdXhG7Agbw@mail.gmail.com" href="mailto:CAMAootcMPKn_VHj5r-AA1fGWCje1oHSTcpVMWAzXGdXhG7Agbw@mail.gmail.com">CAMAootcMPKn_VHj5r-AA1fGWCje1oHSTcpVMWAzXGdXhG7Agbw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Hi All,<br><br>I used system that is not magnetic and I added some dopants to render it<br>magnetic. My question is How can I know that the system become magnetic or<br>not with pwscf? and which type of magnetization is it ?<br>Any help will be highly appreciated.<br><br>Kind Regards<br>Fadwa<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/fdbe3aa2/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/fdbe3aa2/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 5<br>Date: Tue, 30 Jun 2015 14:53:38 +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] Magnetization<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:D9423EB2-6510-4889-96FC-1318AD0FF95E@spin.cnr.it" href="mailto:D9423EB2-6510-4889-96FC-1318AD0FF95E@spin.cnr.it">D9423EB2-6510-4889-96FC-1318AD0FF95E@spin.cnr.it</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br>Look through the documentation/tutorials that turn out to be quite helpful to understand basic features of the code.<br><br>An example of magnetic calculation is in PW/examples/example01 (see the spin-polarized calculation for nickel).<br><br>Also, retrieved for example from <a href="http://media.quantum-espresso.org/santa_barbara_2009_07/" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/ </a><<a href="http://media.quantum-espresso.org/santa_barbara_2009_07/" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/</a>> :<br><br><a href="http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/MagnCorr.pdf" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/MagnCorr.pdf</a><br><a href="http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf </a><<a href="http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf</a>><br><br>As you will see, you must use the variables nspin and starting_magnetization to drive the system out of the local, spin-unpolarised minimum.<br>If your system is magnetic, the output file will show you final values of the total and/or absolute magnetisation different from zero.<br><br>GIOVANNI<br><br>> On 30 Jun 2015, at 14:42, fadwa fad <<a ymailto="mailto:fadwa.me18@gmail.com" href="mailto:fadwa.me18@gmail.com">fadwa.me18@gmail.com</a>> wrote:<br>> <br>> Hi All,<br>> <br>> I used system that is not magnetic and I added some dopants to render it magnetic. My question is How can I know that the system become magnetic or not with pwscf? and which type of magnetization is it ? <br>> Any help will be highly appreciated.<br>> <br>> Kind Regards<br>> Fadwa <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>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/20150630/ff6b0d8f/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/ff6b0d8f/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 6<br>Date: Tue, 30 Jun 2015 15:40:35 +0200<br>From: Jure Varlec <<a ymailto="mailto:jure.varlec@ki.si" href="mailto:jure.varlec@ki.si">jure.varlec@ki.si</a>><br>Subject: [Pw_forum] projwfc.x crashes when natomwfc iz zero<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:20150630154035.2e758497@ki.si" href="mailto:20150630154035.2e758497@ki.si">20150630154035.2e758497@ki.si</a>><br>Content-Type: text/plain; charset="US-ASCII"<br><br>Dear all,<br><br>I have run into a situation where projwfc.x crashes with error<br><br> On entry to ZHEEV parameter number 5 had an illegal value<br><br>This issue was reported about a year ago, but the poster never followed<br>through with more information. I have tracked the error down to the<br>basis::natomwfc variable, which for some reason is zero. Looking at<br>data-file.xml from the scf run, NUMBER_OF_ATOMIC_WFC is, in fact, zero.<br>This happens when the scf is done using sg15_oncv norm-conserving<br>pseudopotentials, but not when using GBRV ultrasoft pseudopotentials;<br>apart from ecut{wfc,rho}, everything is the same. How to proceed?<br><br>A related question. Not being very familiar with fortran, finding my<br>way around QE code is tedious. I could not figure out where<br>basis::natomwfc is actually set. I tried to use gdb watchpoints on the<br>__basis_MOD_natomwfc symbol, which is what gfortran produces. While the<br>read watchpoint got tripped many times as this variable is used quite a<br>lot, the write watchpoint was never tripped, implying that this<br>variable is not set at all, which I find very strange. However, the<br>watchpoint was tripped in qexml_module::qexml_read_bands_info when<br>data-file.xml was produced using GBRV pseudopotentials. To me, this<br>looks like NC pseudopotentials don't use natomwfc, but surely this<br>can't be, this variable is used all over the place. Are watchpoints on<br>global variables in fortran realiable at all?<br><br>My ignorance of the inner workings of QE now being obvious :) , I hope<br>the above information will be of some use for finding the problem.<br><br>Best regards,<br>Jure Varlec<br><br><br>------------------------------<br><br>Message: 7<br>Date: Tue, 30 Jun 2015 14:11:01 +0000 (UTC)<br>From: chaitanya varma <<a ymailto="mailto:chvar81@yahoo.co.in" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>><br>Subject: [Pw_forum] problem -while compiling yambo<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> <<a ymailto="mailto:448700113.1698796.1435673461491.JavaMail.yahoo@mail.yahoo.com" href="mailto:448700113.1698796.1435673461491.JavaMail.yahoo@mail.yahoo.com">448700113.1698796.1435673461491.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>HiI am new to espressoi installed espress-5.2 and tried to do make yambobut i am getting error<br>[Making slatec]<<<<br>make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec'<br>Makefile:70: *** missing separator.? Stop.<br>please let me know how to overcome this problem<br>regards<br>?Chaitanya Varma M ?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/c41cf7b5/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/c41cf7b5/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 8<br>Date: Tue, 30 Jun 2015 16:38:15 +0200 (CEST)<br>From: Andrea Ferretti <<a ymailto="mailto:andrea.ferretti@unimore.it" href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>><br>Subject: Re: [Pw_forum] problem -while compiling yambo<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:alpine.DEB.2.10.1506301637400.18427@potzie" href="mailto:alpine.DEB.2.10.1506301637400.18427@potzie">alpine.DEB.2.10.1506301637400.18427@potzie</a>><br>Content-Type: text/plain; charset="utf-8"<br><br><br><br>Dear Chaitanya,<br><br>this issue is normally related to the c-precompiler (which is used to produce a <br>bit entering the makefile system of yambo).<br><br>can you send the make.sys file generated by the configuration of QE ?<br>usually it is enough to change some flags there and the problem is sorted out<br><br>BTW:<br>this issue is partly discussed at the link below for the direct (self-standing) <br>configuration/compilation of yambo<br><br><a href="http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300" target="_blank">http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300</a><br><br>Andrea<br><br><br>> Hi<br>> I am new to espresso<br>> i installed espress-5.2 and tried to do make yambo<br>> but i am getting error<br>> [Making slatec]<<<<br>> make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec'<br>> Makefile:70: *** missing separator.? Stop.<br>> <br>> please let me know how to overcome this problem<br>> <br>> regards<br>> ?<br>> Chaitanya Varma M<br>> ?<br>> <br>><br><br>-- <br>Andrea Ferretti, PhD<br>S3 Center, Istituto Nanoscienze, CNR<br>via Campi 213/A, 41125, Modena, Italy<br>Tel: +39 059 2055322; Skype: andrea_ferretti<br>URL: <a href="http://www.nano.cnr.it/" target="_blank">http://www.nano.cnr.it</a><br><br>------------------------------<br><br>Message: 9<br>Date: Tue, 30 Jun 2015 20:16:00 +0530<br>From: Surender Pratap <<a ymailto="mailto:suren1986dhalaria@gmail.com" href="mailto:suren1986dhalaria@gmail.com">suren1986dhalaria@gmail.com</a>><br>Subject: [Pw_forum] regarding Graphene nano ribbon<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> <CAF+T5enRj9c6nFipC0mLXay5Jzc8eTHNzYHEZ=<a ymailto="mailto:XSy2c9jf4qgA@mail.gmail.com" href="mailto:XSy2c9jf4qgA@mail.gmail.com">XSy2c9jf4qgA@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear all users<br><br><br>I am simulating GNR,with the help of matlab,and in results i am getting<br>self energies in complex forms,can any body tell me if some one has worked<br>in this area,why these broadening as well as self energy matrices are<br>coming in complex forms,or any one has simulated through Quantum Espresso<br>GNR,what kind of shape they have got for conductance ,LDOS .This is the<br>case of without magnetic field term or electric field term,and my hopping<br>terms are simply a number not in terms of vector potential.I am stuck off<br>at this point ,please let me know what else i can do?<br><br>regards<br><br><br>Surender Pratap<br>Research Scholar<br>Physics Department<br>BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...<br>Mob-7891949445<br><br><br>*Birla Institute of Technology & Science,* Pilani<br><br>Pilani 333031, Rajasthan, India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/86c5045b/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/86c5045b/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: color_strip_BITS.jpg<br>Type: image/jpeg<br>Size: 11055 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/86c5045b/attachment-0001.jpg" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/86c5045b/attachment-0001.jpg </a><br><br>------------------------------<br><br>Message: 10<br>Date: Tue, 30 Jun 2015 17:04:50 +0200<br>From: Paolo Giannozzi <<a ymailto="mailto:p.giannozzi@gmail.com" href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>Subject: Re: [Pw_forum] projwfc.x crashes when natomwfc iz zero<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> <CAPMgbCtELGuqKbpf4shRbiHK5C6jzwG_ZCU3XLij7MS3ztk+<a ymailto="mailto:dQ@mail.gmail.com" href="mailto:dQ@mail.gmail.com">dQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>On Tue, Jun 30, 2015 at 3:40 PM, Jure Varlec <<a ymailto="mailto:jure.varlec@ki.si" href="mailto:jure.varlec@ki.si">jure.varlec@ki.si</a>> wrote:<br><br><br>> I have run into a situation where projwfc.x crashes with error<br>><br>> On entry to ZHEEV parameter number 5 had an illegal value<br>><br>> [...] I have tracked the error down to the basis::natomwfc variable, which<br>> for some reason is zero<br><br><br>it is (I guess but I am quite sure) for a very specific reason: there are<br>no atomic wavefunctions. These are read from pseudopotential files, but not<br>all PP files contain them. Most computations do not use, or anyway do not<br>require, them. Projection on atomic wavefunctions, of course, requires at<br>least one of them.<br><br><br>> This happens when the scf is done using sg15_oncv norm-conserving<br>> pseudopotentials, but not when using GBRV ultrasoft pseudopotentials; apart<br>> from ecut{wfc,rho}, everything is the same<br>><br><br>See above<br><br>A related question. Not being very familiar with fortran, finding my way<br>> around QE code is tedious.<br><br><br>it is even if you are very familiar with fortran<br><br><br>> I could not figure out where basis::natomwfc is actually set<br><br><br>For calculations performed by pw.x, in PW/src/setup.f90, line 355:<br> natomwfc = n_atom_wfc( nat, ityp, noncolin )<br>Other executables read it from file (routine qexml_read_bands_info)<br><br>To me, this looks like NC pseudopotentials don't use natomwfc, but surely<br>> this<br>> can't be, this variable is used all over the place.<br><br><br>See above: it is useful (but not needed) to start self-consistency and<br>iterative diagonalization; it is required by DFT+U, by projection over<br>atomic wavefunctions, by projected DOS, and likely in a few more cases<br><br><br>> My ignorance of the inner workings of QE now being obvious :)<br><br><br>I beg to disagree: you were able to track an error to its cause<br><br>Paolo<br>-- <br>Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150630/428d4e5f/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150630/428d4e5f/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 11<br>Date: Tue, 30 Jun 2015 17:56:29 +0200<br>From: Jure Varlec <<a ymailto="mailto:jure.varlec@ki.si" href="mailto:jure.varlec@ki.si">jure.varlec@ki.si</a>><br>Subject: Re: [Pw_forum] projwfc.x crashes when natomwfc iz zero<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:20150630175629.7c6ea358@ki.si" href="mailto:20150630175629.7c6ea358@ki.si">20150630175629.7c6ea358@ki.si</a>><br>Content-Type: text/plain; charset="US-ASCII"<br><br>On Tue, 30 Jun 2015 17:04:50 +0200<br>Paolo Giannozzi <<a ymailto="mailto:p.giannozzi@gmail.com" href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br>> it is (I guess but I am quite sure) for a very specific reason: there<br>> are no atomic wavefunctions. These are read from pseudopotential<br>> files, but not all PP files contain them. Most computations do not<br>> use, or anyway do not require, them. Projection on atomic<br>> wavefunctions, of course, requires at least one of them.<br><br>I see. Looking at the UPF file, it does say has_wfc="F"; now I know<br>what it means. So I'm off to find another program to generate<br>pseudopotentials using libxc (I wish to experiment with van der Waals<br>functionals). Suggestions welcome :)<br><br>Thank you very much for a quick and concise explanation.<br><br>Best regards<br>Jure<br><br><br><br>------------------------------<br><br>Message: 12<br>Date: Wed, 1 Jul 2015 10:49:16 +0530<br>From: Rajdeep Banerjee <<a ymailto="mailto:rajdeep.jzs@gmail.com" href="mailto:rajdeep.jzs@gmail.com">rajdeep.jzs@gmail.com</a>><br>Subject: [Pw_forum] Spin orbit projwfc error<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <CA+<a ymailto="mailto:YfB7QGpqiGYyp8fWA6yWqSyEUYfqROLZ9kbS4iR0p0GO5bMw@mail.gmail.com" href="mailto:YfB7QGpqiGYyp8fWA6yWqSyEUYfqROLZ9kbS4iR0p0GO5bMw@mail.gmail.com">YfB7QGpqiGYyp8fWA6yWqSyEUYfqROLZ9kbS4iR0p0GO5bMw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear all,<br> I was trying to run projected density of states from an nscf<br>calculation with spin-orbit included and I am getting the following error:<br><br><br> Calling projwave_nc ....<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix_so (5):<br> D_S (j=1/2) for this symmetry operation is not unitary<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br> I am running it on espresso-5.0.1 and I am attaching the scf,<br>nscf and pdos inputs so that one can reproduce the error.<br> Please help me if anyone has any idea on how to resolve the<br>issue.<br>(as far as I know the previous discussions on this issue in pw_forum<br>doesn't reach any conclusive result. So I am asking again. Very sorry for<br>repitition)<br><br>Thanks amd regards,<br>-- <br>Rajdeep Banerjee<br>PhD student<br>JNCASR, Bangalore<br>India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: alat-8.64570_strain-0.05_scf.in<br>Type: application/octet-stream<br>Size: 1341 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0004.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0004.obj </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: alat-8.64570_strain-0.05_pdos.out<br>Type: application/octet-stream<br>Size: 1832 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0005.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0005.obj </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: alat-8.64570_strain-0.05_pdos.in<br>Type: application/octet-stream<br>Size: 194 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0006.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0006.obj </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: alat-8.64570_strain-0.05_nscf.in<br>Type: application/octet-stream<br>Size: 1338 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0007.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150701/ff9687a4/attachment-0007.obj </a><br><br>------------------------------<br><br>Message: 13<br>Date: Wed, 01 Jul 2015 15:26:43 +0800<br>From: Nicola Marzari <<a ymailto="mailto:nicola.marzari@epfl.ch" href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>Subject: Re: [Pw_forum] Smearing Problem<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:55939633.9090403@epfl.ch" href="mailto:55939633.9090403@epfl.ch">55939633.9090403@epfl.ch</a>><br>Content-Type: text/plain; charset=windows-1252; format=flowed<br><br><br><br>Dear Paresh,<br><br><br>maybe this is easier to follow: <br><a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" target="_blank">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a><br><br>The main concept is that with very small smearing you need *a lot* of <br>k-points<br>to perform the correct Brillouin zone integrations - so with a 0.00184 <br>smearing<br>you have a *large* error due to insufficient sampling, not a small error.<br><br>Solution 1 - if you do not want to think, ever, in your life, use 0.01 <br>Ry of m-v<br>or m-v smearing, and increase the k-point sampling until the difference <br>in energy<br>between G and C type is converged.<br><br>Solution 2 - plot the energy difference between G and C as a function of <br>smearing,<br>for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least <br>3 or<br>4 k-point sampling. Use the discussion from <br><a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" target="_blank">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a><br>to understand what to do.<br><br> nicola<br><br><br><br>On 30/06/2015 17:07, paresh rout wrote:<br>> Dear all,<br>> I am dealing with a transition metal oxide compound (ABO3), Where I use<br>> cold smearing *m-v(0.02)* for geometry optimization and for total energy<br>> calculation I use *f-d (0.00184*) at the final optimized structure. I<br>> have calculated the total energy for various type of magnetic ordering<br>> like (G-type, C-type). The total energy (SCF) for G-type and C-type are<br>> in reverse ordering for different smearing technique (*G-type is the<br>> ground state for* *MV smearing and C-type is the ground state for FD*).<br>> But when I reduced the value of degauss of *MV to 0.008 *I got the same<br>> ordering as FD.<br>> I am very confused about the smearing technique . I have also read Prof.<br>> Nicola's thesis about smearing but there I did not get rid of my<br>> confusion also I did not find about FD technique . Can anybody kindly<br>> tell me about the right smearing technique which I can use for the spin<br>> polarized calculation ? Any reply would be highly appreciated.<br>><br>><br>> Kind Regards<br>> Paresh Chandra Rout<br>> Research Scholar<br>> INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL<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><br>-- <br><br>----------------------------------------------------------------------<br>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br><br><br>------------------------------<br><br>Message: 14<br>Date: Wed, 1 Jul 2015 07:27:45 +0000 (UTC)<br>From: chaitanya varma <<a ymailto="mailto:chvar81@yahoo.co.in" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>><br>Subject: Re: [Pw_forum] problem -while compiling yambo<br>To: "<a ymailto="mailto:andrea.ferretti@unimore.it" href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>" <<a ymailto="mailto:andrea.ferretti@unimore.it" href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>>, PWSCF<br> Forum <<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:2049072337.188256.1435735665329.JavaMail.yahoo@mail.yahoo.com" href="mailto:2049072337.188256.1435735665329.JavaMail.yahoo@mail.yahoo.com">2049072337.188256.1435735665329.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>thank youi am sending make.sys file which was generated when i compiled espress-5.2rregards?Chaitanya Varma M ? <br><br><br> On Tuesday, 30 June 2015 8:08 PM, Andrea Ferretti <<a ymailto="mailto:andrea.ferretti@unimore.it" href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>> wrote:<br> <br><br> <br><br>Dear Chaitanya,<br><br>this issue is normally related to the c-precompiler (which is used to produce a <br>bit entering the makefile system of yambo).<br><br>can you send the make.sys file generated by the configuration of QE ?<br>usually it is enough to change some flags there and the problem is sorted out<br><br>BTW:<br>this issue is partly discussed at the link below for the direct (self-standing) <br>configuration/compilation of yambo<br><br><a href="http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300" target="_blank">http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300</a><br><br>Andrea<br><br><br>> Hi<br>> I am new to espresso<br>> i installed espress-5.2 and tried to do make yambo<br>> but i am getting error<br>> [Making slatec]<<<<br>> make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec'<br>> Makefile:70: *** missing separator.? Stop.<br>> <br>> please let me know how to overcome this problem<br>> <br>> regards<br>> ?<br>> Chaitanya Varma M<br>> ?<br>> <br>><br><br>-- <br>Andrea Ferretti, PhD<br>S3 Center, Istituto Nanoscienze, CNR<br>via Campi 213/A, 41125, Modena, Italy<br>Tel: +39 059 2055322;? 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