<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Matteo<br>I used your comment and followed your example for NiO and I succeed to get U for TiO2. But in file Ur16.out I see three column . The first is number of atom in supercell , second is U value for Ni atom and I don,t know the third? does the third belong to U value for Oxygen or not? Because the third column kas big value?<br><br><br>another question is for isolated atom Hubbard parameter. What do you expect about the value of U for Isolated atom? Is this big value (greater than 10 eV) or it would be tiny value?<br>should we choose for running the script for isolated atom only gamma point or we have to choose a fine mesh?<br>thanks a lot<br><br><br>Ali <span><span>Kazempour</span></span><br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br><br>--- On <b>Sun, 8/2/09, Matteo Cococcioni <i><matteo@umn.edu></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Matteo Cococcioni <matteo@umn.edu><br>Subject: Re: [Pw_forum] occupation<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Sunday, August 2, 2009, 8:31 AM<br><br><div class="plainMail"><br>Dear Ali,<br><br>1, -1, 0 are just spin indexes to tell the code what is the relative <br>magnetization of the atoms (parallel, antiparallel, or none). if<br>your system is non magnetic put all 0. or set magn = .false. and put <br>nothing.<br>you should look at the examples on Fe and Si as well and learn from <br>there by comparison.<br><br>Matteo<br><br><br><br>ali kazempour wrote:<br>> Dear Matteo<br>> I follow your link and is useful for me, but when I want to study a <br>> nonmagnetic
material like Tio2 ,how do I change the format of <br>> pos_file.? for NiO it is in tutorial ,but NiO is antiferromagnetic and <br>> in pos_nio.r16 you add a switch 1,-1 and 0 in front of atomic type. <br>> but for TiO2, it is nonmagnetic. How can I define the differnet type?<br>> thanks a lot<br>><br>> Ali Kazempour<br>> Physics department, Isfahan University of Technology<br>> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>><br>> --- On *Thu, 7/30/09, Matteo Cococcioni /<<a ymailto="mailto:matteo@umn.edu" href="/mc/compose?to=matteo@umn.edu">matteo@umn.edu</a>>/* wrote:<br>><br>><br>> From: Matteo Cococcioni <<a ymailto="mailto:matteo@umn.edu" href="/mc/compose?to=matteo@umn.edu">matteo@umn.edu</a>><br>> Subject: Re: [Pw_forum] occupation<br>> To: "PWSCF Forum" <<a
ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Date: Thursday, July 30, 2009, 11:18 AM<br>><br>><br>> the new tutorial on the calculation of U can be downloaded from this<br>> webpage:<br>><br>> <a href="http://www.quantum-espresso.org/wiki/index.php/QESB09#First_week" target="_blank">http://www.quantum-espresso.org/wiki/index.php/QESB09#First_week</a><br>><br>><br>> Matteo Cococcioni wrote:<br>> > Dear Ali,<br>> ><br>> > on the wiki page of quantum-espresso you should be able to find<br>> a new<br>> > tutorial on the calculation of U. Please download it<br>> > and run
the scripts in there following the instructions.<br>> ><br>> ><br>> ><br>> > ali kazempour wrote:<br>> > <br>> >> Dear all<br>> >><br>> >> From Linear response calculation ,I get for TiO2 bulk U=5.73,<br>> But when<br>> >> I double the unit cell in z direction and again compute U ,I<br>> get three<br>> >> different value for Ti atoms.(U=5.63,5.46,5.70).<br>> >><br>> >> <br>> ><br>> > what are these three values? I assume they
are what you get with<br>> > supercells of three different sizes. is this correct? if it is<br>> the only<br>> > strange thing is that the intermediate value is lower than the<br>> other<br>> > two. otherwise you got pretty nice convergence of U which is<br>> what you<br>> > want to achieve. Is there any particular reason (apart<br>> computational<br>> > cost) why you only enlarge the cell in z direction?<br>> ><br>> > <br>> >> Why these values are not same . what is the main reason? Does<br>> it in<br>> >> numerical variation
errors?<br>> >> ANother question:<br>> >> When we perturb D level by alpha, it give rise to change in d<br>> >> occupancy . Is it correct that if we impose negative alpha , the<br>> >> occupation becomes less than initial state .?<br>> >><br>> >> <br>> ><br>> > no. positive alpha -- > decrease in total n. but you need to<br>> look at the<br>> > right n....<br>> ><br>> > <br>> >> for Ti isolated atom for apha=0.1 tr[ns(na)] after<br>> first-iteration<br>>
>> equal to the 0.002 and at the end of calculation is 2.327 while we<br>> >> know that for Ti, tr[ns(na)] =2.000. Does it seems to be correct.?<br>> >><br>> >> Number of iteration with fixed ns = 0<br>> >> Starting ns and Hubbard U :<br>> >> enter write_ns<br>> >> U( 1) = 0.0000<br>> >> alpha( 1) = 0.1000<br>> >> atom 1 Tr[ns(na)]= 2.0000000<br>> >> atom 1 spin 1<br>> >> eigenvalues: 0.4000000 0.4000000 0.4000000 0.4000000 0.4000000<br>>
>> eigenvectors<br>> >> 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br>> >> 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000<br>> >> 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000<br>> >> 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000<br>> >> 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000<br>> >> occupations<br>> >> 0.400 0.000 0.000 0.000 0.000<br>> >> 0.000
0.400 0.000 0.000 0.000<br>> >> 0.000 0.000 0.400 0.000 0.000<br>> >> 0.000 0.000 0.000 0.400 0.000<br>> >> 0.000 0.000 0.000 0.000 0.400<br>> >> atom 1 spin 2<br>> >> eigenvalues: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br>> >> eigenvectors<br>> >> 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br>> >> 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000<br>> >> 3 0.0000000 0.0000000
1.0000000 0.0000000 0.0000000<br>> >> 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000<br>> >> 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000<br>> >> occupations<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> nsum
= 2.0000000<br>> >> exit write_ns<br>> >><br>> >> <br>> ><br>> > this is not the first iteration. this is what the initial guess<br>> of the<br>> > on-site occupations the code does to start the calculation<br>> ><br>> ><br>> > <br>> >> Atomic wfc used for LDA+U Projector are NOT orthogonalized<br>> >> Starting wfc are 9 atomic + 1 random wfc<br>> >><br>> >> total cpu time spent up to now
is 13.34 secs<br>> >><br>> >> per-process dynamical memory: 326.3 Mb<br>> >><br>> >> Self-consistent Calculation<br>> >><br>> >> iteration # 1 ecut= 45.00 Ry beta=0.70<br>> >> CG style diagonalization<br>> >> c_bands: 3 eigenvalues not converged<br>> >> c_bands: 2 eigenvalues not converged<br>> >> ethr = 1.00E-12, avg # of iterations = 40.4<br>>
>> enter write_ns<br>> >> U( 1) = 0.0000<br>> >> alpha( 1) = 0.1000<br>> >> atom 1 Tr[ns(na)]= 0.0021401<br>> >> atom 1 spin 1<br>> >> eigenvalues: 0.0000001 0.0000001 0.0000001 0.0009883 0.0009883<br>> >> eigenvectors<br>> >> 1 0.0000000 -0.8803392 -0.4743427 0.0000000 0.0013927<br>> >> 2 0.0000000 -0.4743432 0.8803400 0.0000000 -0.0000040<br>> >> 3 0.0000000 0.0012242 0.0006642 0.0000000 0.9999990<br>>
>> 4 -0.8886820 0.0000000 0.0000000 -0.4585240 0.0000000<br>> >> 5 0.4585240 0.0000000 0.0000000 -0.8886820 0.0000000<br>> >> occupations<br>> >> 0.001 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >> 0.000 0.000 0.000 0.001 0.000<br>> >> 0.000 0.000 0.000 0.000 0.000<br>> >><br>> >> <br>> ><br>>
> this is the first iteration! the problem is, in my opinion, that<br>> you<br>> > didn't start this calculation from wfc and potential saved from<br>> the scf<br>> > unperturbed run, but from scratch (that's why the code has to<br>> make the<br>> > initial guess for the n).<br>> ><br>> > regards,<br>> ><br>> > Matteo<br>> > <br>> >> ---------------------------------- and end of the file is<br>> >> :<br>> >> End of self-consistent calculation<br>>
>> enter write_ns<br>> >> U( 1) = 0.0000<br>> >> alpha( 1) = 0.1000<br>> >> atom 1 Tr[ns(na)]= 2.3270531<br>> >> atom 1 spin 1<br>> >> eigenvalues: 0.1574294 0.1574294 0.1574294 0.9273825 0.9273825<br>> >> eigenvectors<br>> >> 1 0.0000000 -0.4359030 -0.7986559 0.0000000 0.4148945<br>> >> 2 0.0000000 0.7269732 -0.0406891 0.0000000 0.6854592<br>> >> 3 0.0000000 -0.5305643 0.6004109 0.0000000 0.5983379<br>>
>> 4 -0.9258933 0.0000000 0.0000000 -0.3777851 0.0000000<br>> >> 5 0.3777851 0.0000000 0.0000000 -0.9258933 0.0000000<br>> >> occupations<br>> >> 0.927 0.000 0.000 0.000 0.000<br>> >> 0.000 0.157 0.000 0.000 0.000<br>> >> 0.000 0.000 0.157 0.000 0.000<br>> >> 0.000 0.000 0.000 0.927 0.000<br>> >> 0.000 0.000 0.000 0.000 0.157<br>> >><br>> >><br>> >> Ali Kazempour<br>>
>> Physics department, Isfahan University of Technology<br>> >> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>> >> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>> >><br>> >><br>> >><br>> ------------------------------------------------------------------------<br>> >><br>> >> _______________________________________________<br>> >> Pw_forum mailing list<br>> >> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> </mc/compose?to=<a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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>> -- <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> Matteo Cococcioni<br>> Department of Chemical Engineering and Materials Science,<br>> University of Minnesota<br>> 421 Washington Av. SE<br>> Minneapolis, MN 55455<br>> Tel. +1 612 624 9056 Fax +1 612 626 7246<br>>
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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>Matteo Cococcioni<br>Department of Chemical Engineering and Materials Science,<br>University of Minnesota<br>421 Washington Av. SE<br>Minneapolis, MN 55455<br>Tel. +1 612 624 9056 Fax +1 612 626 7246<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% <br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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></div></blockquote></td></tr></table><br>