<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Prof.Eyvaz Isaev,<br>Thanks for your reply.<br>I have looked into the user guide and got the impression that the warning I am getting willnot seriously affect further calcualtions.<br>regards<br>Assa Aravindh.S<br>Research Scholar<br>Theory and Computational Studies Section<br>Material Science Division<br>Indira gandhi Centre for Atomic Research <br>Kalpakkam - 603102, India<br><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><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> Sunday, 16 November, 2008 1:19:20 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Pw_forum Digest, Vol 17, Issue 32<br></font><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://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/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. Re: (no subject) (Eyvaz Isaev)<br> 2. Re: convergence problem (Eyvaz Isaev)<br> 3. sawtooth method (hanghui chen)<br> 4. a possible problem in the routine add_efield.f90 (hanghui chen)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Sat, 15 Nov 2008 04:46:41 -0800 (PST)<br>From: Eyvaz Isaev <<a ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>Subject: Re: [Pw_forum] (no subject)<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:901139.66497.qm@web65712.mail.ac4.yahoo.com"
href="mailto:901139.66497.qm@web65712.mail.ac4.yahoo.com">901139.66497.qm@web65712.mail.ac4.yahoo.com</a>><br>Content-Type: text/plain; charset=us-ascii<br><br>Dear Fereydoon,<br><br>Already you have it. Please see /examples/example03 with Al(001) slab. Besides, you need to read some papers how to deal with such kind calculations. For example, Payne et al. in Review of Modern Physics, vol. 64, p.1045 (1992).<br>There are also textbooks "Surface Physics" of Zengwil, and "Principles of Surface Physics" by Bechstedt.<br> <br>Please also do not forget specify your affiliation as it is default in this forum.<br><br>Bests,<br>Eyvaz. <br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University,
Sweden <br><a ymailto="mailto:Eyvaz.Isaev@fysik.uu.se" href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a ymailto="mailto:isaev@ifm.liu.se" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Sat, 11/15/08, fereydoon khazali <<a ymailto="mailto:frnkhzi@yahoo.com" href="mailto:frnkhzi@yahoo.com">frnkhzi@yahoo.com</a>> wrote:<br><br>> From: fereydoon khazali <<a ymailto="mailto:frnkhzi@yahoo.com" href="mailto:frnkhzi@yahoo.com">frnkhzi@yahoo.com</a>><br>> Subject: [Pw_forum] (no subject)<br>> To: <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> Date: Saturday, November 15, 2008, 8:56 AM<br>> All dear <br>> Please send me an input file for slab.<br>> thanks<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://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> <br><br><br>------------------------------<br><br>Message: 2<br>Date: Sat, 15 Nov 2008 05:04:14 -0800 (PST)<br>From: Eyvaz Isaev <<a ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>Subject: Re: [Pw_forum] convergence 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:262570.76464.qm@web65712.mail.ac4.yahoo.com"
href="mailto:262570.76464.qm@web65712.mail.ac4.yahoo.com">262570.76464.qm@web65712.mail.ac4.yahoo.com</a>><br>Content-Type: text/plain; charset=us-ascii<br><br>Dear Asa,<br><br>I think you can trust these results. Please have a look at Troubleshooting in User's Guide: "warning : N eigenvectors not converged ..."<br><br>We appreciate if you will specify your affiliation.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br><a ymailto="mailto:Eyvaz.Isaev@fysik.uu.se" href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a ymailto="mailto:isaev@ifm.liu.se" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a
ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Sat, 11/15/08, asa aravindh <<a ymailto="mailto:asaaravindh@yahoo.co.in" href="mailto:asaaravindh@yahoo.co.in">asaaravindh@yahoo.co.in</a>> wrote:<br><br>> From: asa aravindh <<a ymailto="mailto:asaaravindh@yahoo.co.in" href="mailto:asaaravindh@yahoo.co.in">asaaravindh@yahoo.co.in</a>><br>> Subject: [Pw_forum] convergence problem<br>> To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>> Date: Saturday, November 15, 2008, 9:26 AM<br>> Dear all..<br>> I was trying to do scf and nscf calculations on ZnO<br>> nanowires using pwscf<br>> scf has run successfully, while nscf shows this warning in<br>> between..<br>> Band Structure Calculation<br>> CG style diagonalization<br>> c_bands: 2
eigenvalues not converged<br>> .....................................<br>> but the code works even after this and finishes the nscf<br>> run. After looking into the forum I got the impression that<br>> this might be due to the algorithm "david", which<br>> I was using .So I changed to "CG" . Again the same<br>> situation is repeating. <br>> My question is whether my results will be accurate if this<br>> warnig persists??<br>> If I do further calculations like transport taking this scf<br>> and nscf outputs how far my calculations will be reliable??<br>> can anybody please help me in this regard...........<br>> Thanks in advance<br>> asa<br>> <br>> <br>> Be the first one to try the new Messenger 9 Beta! Go<br>> to<br>> <a href="http://in.messenger.yahoo.com/win/_______________________________________________"
target="_blank">http://in.messenger.yahoo.com/win/_______________________________________________</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><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> <br><br><br>------------------------------<br><br>Message: 3<br>Date: Sat, 15 Nov 2008 13:27:53 -0500<br>From: "hanghui chen" <<a ymailto="mailto:chenhanghuipwscf@gmail.com" href="mailto:chenhanghuipwscf@gmail.com">chenhanghuipwscf@gmail.com</a>><br>Subject: [Pw_forum] sawtooth method<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:22ae3ca40811151027s7cfd5c64m3336acc7706cbc0d@mail.gmail.com"
href="mailto:22ae3ca40811151027s7cfd5c64m3336acc7706cbc0d@mail.gmail.com">22ae3ca40811151027s7cfd5c64m3336acc7706cbc0d@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear PWSCF users,<br> I calculate a symmetric STO slab (separated by vacuum) and turn on a<br>symmetric sawtooth potential (the turning point is right at the center of<br>the STO slab). I fix all the atoms. Without the sawtooth potential, the<br>forces are symmetric and there are no forces in the central layer. However,<br>when I turn on the sawtooth potential which I set to be symmetric, the<br>forces on the atoms are NO longer symmetric and the forces in the layer are<br>NO longer zero. The input file and the forces (turning on sawtooth<br>potential) are given below.<br> Why are the forces NOT symmetric but the configuration (including the<br>sawtooth potential) is symmetric? Does the turning point in the material<br>cause
any anomaly?<br> Thank you very much.<br><br>Hanghui Chen<br>Department of Physics, Yale University<br><br>Input file:<br>&CONTROL<br> calculation='scf'<br> wf_collect=.true.<br> pseudo_dir = './psp'<br> outdir='.'<br> wfcdir='/scratch'<br> prefix='test1'<br> disk_io='low'<br> verbosity='high'<br> tprnfor = .true.<br> tstress = .true.<br> dt=80.D0<br> tefield=.true.<br>/<br>&SYSTEM<br> ibrav= 6<br> celldm(1) = 7.27<br> celldm(3) = 6.0<br> nat= 12<br> ntyp= 3<br> ecutwfc = 30.0<br> ecutrho = 180.0<br> occupations='smearing'<br> smearing='gauss'<br> degauss=0.005<br> edir=3<br> emaxpos=0.5<br> eopreg=0.5<br> eamp=0.01<br>/<br>&ELECTRONS<br> diagonalization='david'<br> mixing_beta = 0.7D0<br> diago_david_ndim = 4<br> mixing_mode=
'local-TF'<br> electron_maxstep = 300<br> startingpot = 'file'<br> conv_thr= 1.d-8<br>/<br>&IONS<br> ion_dynamics = 'bfgs'<br> phase_space = 'full'<br> pot_extrapolation = 'first_order'<br> wfc_extrapolation = 'first_order'<br>/<br>&CELL<br> cell_dynamics = 'damp-w'<br>/<br>ATOMIC_SPECIES<br> Sr 87.62 038-Sr-ca-sp-vgrp.uspp.format.UPF<br> Ti 47.90 022-Ti-ca-sp-vgrp.uspp.format.UPF<br> O 16.00 008-O-ca--vgrp.uspp.format.UPF<br>ATOMIC_POSITIONS alat<br> Sr 0.00 0.00 2.00<br> O 0.50 0.50 2.00<br> Ti 0.50 0.50 2.50<br> O 0.50 0.00 2.50<br> O 0.00 0.50 2.50<br> Sr 0.00 0.00 3.00<br> O 0.50 0.50 3.00<br> Ti 0.50 0.50 3.50<br> O 0.50 0.00 3.50<br> O 0.00 0.50 3.50<br> Sr 0.00 0.00 4.00<br> O 0.50 0.50 4.00<br>K_POINTS {automatic}<br>8 8 1 0 0 0<br>Forces:<br> atom 1 type 1 force =
0.00000001 -0.00000001 -0.09670746<br> atom 2 type 3 force = 0.00000000 0.00000000 -0.21698818<br> atom 3 type 2 force = 0.00000000 0.00000001 -0.17490285<br> atom 4 type 3 force = 0.00000000 0.00000000 -0.17341486<br> atom 5 type 3 force = 0.00000001 0.00000000 -0.17341491<br> atom 6 type 1 force = -0.00000002 0.00000000 0.06540405<br> atom 7 type 3 force = -0.00000001 -0.00000001 -0.01253063<br> atom 8 type 2 force = 0.00000001 0.00000001 0.32344891<br> atom 9 type 3 force = 0.00000000 0.00000000
0.08311003<br> atom 10 type 3 force = 0.00000000 0.00000000 0.08311005<br> atom 11 type 1 force = 0.00000000 0.00000000 0.16600421<br> atom 12 type 3 force = 0.00000001 0.00000000 0.12688164<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20081115/7d724bf2/attachment.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20081115/7d724bf2/attachment.html</a> <br><br>------------------------------<br><br>Message: 4<br>Date: Sun, 16 Nov 2008 01:27:57 -0500<br>From: "hanghui chen" <<a ymailto="mailto:chenhanghuipwscf@gmail.com" href="mailto:chenhanghuipwscf@gmail.com">chenhanghuipwscf@gmail.com</a>><br>Subject: [Pw_forum] a possible problem in the
routine add_efield.f90<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:22ae3ca40811152227m52d98444le4d554ea16b12600@mail.gmail.com" href="mailto:22ae3ca40811152227m52d98444le4d554ea16b12600@mail.gmail.com">22ae3ca40811152227m52d98444le4d554ea16b12600@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear PWSCF users,<br> In my previous email, I reported that if I calculated a<br>symmetric<br> system (both the material and the external sawtooth potential are<br> symmetric), I found that the forces are not symmetric. I think I may find<br> the reason.<br> The total force in the presence of sawtooth potential has two parts:<br> one is from the variation of Kohn-Sham functional; the other is from<br>
sawtooth potential which in the code is "forcefield" (see the routine<br> forces.f90). The additional force is calculated by the routine<br> add_efield.f90. However in routine add_efield.f90, it only calculates the<br> magnitude of the force but does not specify the direction (the additional<br> force only has one direction). Therefore all the forces in the 'reversed<br> region' are not correctly calculated because the direction of<br>'forcefield'<br> is NOT reversed as is the external electric field.<br> I sincerely hope that the people who wrote the routine<br>add_efield.f90<br> can reexamine the code and add the directions to the "forcefield".<br> No offense intended.<br> Thank you very much.<br> Hanghui Chen<br> Department of Physics, Yale University<br>-------------- next part --------------<br>An
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